diff --git a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz deleted file mode 100644 index 307a77ec5e..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz +++ /dev/null @@ -1,10 +0,0 @@ -8 -Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.915 0.0 2.915 -0.0 -0.0 0.0 -In 0.0 2.915 2.915 -0.0 0.0 -0.0 -In 2.915 2.915 0.0 -0.0 0.0 0.0 -P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 -P 4.3725 1.4575 1.4575 0.0 0.0 0.0 -P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 -P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz deleted file mode 100644 index e643085270..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz +++ /dev/null @@ -1,2616 +0,0 @@ -4 -Lattice="4.1299634 0.0 0.0 2.0649817 3.5766533 0.0 0.0 0.0 6.7867689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33946215 stress="-8.93749 0.0 0.0 0.0 -8.93749 0.0 0.0 0.0 -9.48052" pbc="T T T" -In 2.06498 1.19222 2.54117 -0.0 0.0 -0.002348 -In 4.12996 2.38444 5.93455 0.0 0.0 -0.002348 -P 2.06498 1.19222 0.0 -0.0 -0.0 0.002348 -P 4.12996 2.38444 3.39338 0.0 -0.0 0.002348 -4 -Lattice="3.9456512 0.0 0.0 1.9728256 3.4170342 0.0 0.0 0.0 6.5111923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99216114 stress="111.79665 0.0 0.0 0.0 111.79665 0.0 0.0 0.0 111.28015" pbc="T T T" -In 1.97283 1.13901 2.42809 0.0 -0.0 -0.007548 -In 3.94565 2.27802 5.68368 -0.0 0.0 -0.007548 -P 1.97283 1.13901 0.0 0.0 0.0 0.007548 -P 3.94565 2.27802 3.2556 -0.0 -0.0 0.007548 -4 -Lattice="3.900777 0.0 0.0 1.9503884 3.3781719 0.0 0.0 0.0 6.4481793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75980296 stress="153.1609 -0.0 0.0 -0.0 153.1609 0.0 0.0 0.0 152.47909" pbc="T T T" -In 1.95039 1.12606 2.40124 0.0 0.0 -0.013208 -In 3.90078 2.25211 5.62533 0.0 -0.0 -0.013208 -P 1.95039 1.12606 0.0 -0.0 0.0 0.013208 -P 3.90078 2.25211 3.22409 -0.0 -0.0 0.013208 -4 -Lattice="3.8604536 0.0 0.0 1.9302268 3.3432508 0.0 0.0 0.0 6.3937988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49408247 stress="194.86735 0.0 0.0 0.0 194.86734 0.0 0.0 0.0 194.23006" pbc="T T T" -In 1.93023 1.11442 2.37721 0.0 -0.0 -0.018457 -In 3.86045 2.22883 5.57411 0.0 0.0 -0.018457 -P 1.93023 1.11442 0.0 -0.0 0.0 0.018457 -P 3.86045 2.22883 3.1969 -0.0 0.0 0.018457 -4 -Lattice="3.8239403 0.0 0.0 1.9119702 3.3116295 0.0 0.0 0.0 6.3452935" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20222587 stress="237.04347 0.0 0.0 0.0 237.04348 -0.0 0.0 -0.0 236.41326" pbc="T T T" -In 1.91197 1.10388 2.35569 -0.0 -0.0 -0.027867 -In 3.82394 2.20775 5.52834 0.0 0.0 -0.027867 -P 1.91197 1.10388 0.0 -0.0 -0.0 0.027867 -P 3.82394 2.20775 3.17265 0.0 -0.0 0.027867 -4 -Lattice="3.7888561 0.0 0.0 1.894428 3.2812455 0.0 0.0 0.0 6.3068915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88899513 stress="279.55873 -0.0 0.0 -0.0 279.55871 0.0 0.0 0.0 278.83394" pbc="T T T" -In 1.89443 1.09375 2.3355 -0.0 0.0 -0.031726 -In 3.78886 2.1875 5.48895 -0.0 0.0 -0.031726 -P 1.89443 1.09375 0.0 -0.0 -0.0 0.031726 -P 3.78886 2.1875 3.15345 0.0 -0.0 0.031726 -4 -Lattice="3.7561 0.0 0.0 1.87805 3.252878 0.0 0.0 0.0 6.2727242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55730043 stress="322.55419 0.0 0.0 0.0 322.55419 0.0 0.0 0.0 321.74427" pbc="T T T" -In 1.87805 1.08429 2.31696 0.0 0.0 -0.040167 -In 3.7561 2.16859 5.45332 -0.0 -0.0 -0.040167 -P 1.87805 1.08429 0.0 -0.0 -0.0 0.040167 -P 3.7561 2.16859 3.13636 0.0 -0.0 0.040167 -4 -Lattice="3.7254076 0.0 0.0 1.8627038 3.2262976 0.0 0.0 0.0 6.2437458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2153404 stress="365.05668 -0.0 0.0 -0.0 365.05668 0.0 0.0 0.0 364.98465" pbc="T T T" -In 1.8627 1.07543 2.29945 0.0 -0.0 -0.043673 -In 3.72541 2.15087 5.42132 -0.0 -0.0 -0.043673 -P 1.8627 1.07543 0.0 -0.0 -0.0 0.043673 -P 3.72541 2.15087 3.12187 0.0 0.0 0.043673 -4 -Lattice="3.6943448 0.0 0.0 1.8471724 3.1993964 0.0 0.0 0.0 6.2222371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85354169 stress="408.87277 -0.0 0.0 -0.0 408.87276 0.0 0.0 0.0 408.92829" pbc="T T T" -In 1.84717 1.06647 2.28275 -0.0 0.0 -0.052141 -In 3.69434 2.13293 5.39387 0.0 0.0 -0.052141 -P 1.84717 1.06647 0.0 -0.0 -0.0 0.052141 -P 3.69434 2.13293 3.11112 -0.0 -0.0 0.052141 -4 -Lattice="4.0565138 0.0 0.0 2.0282569 3.5130439 0.0 0.0 0.0 6.6737356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30657301 stress="30.92871 -0.0 0.0 -0.0 30.9287 0.0 0.0 0.0 30.38672" pbc="T T T" -In 2.02826 1.17101 2.49564 0.0 -0.0 -0.003688 -In 4.05651 2.34203 5.83251 -0.0 -0.0 -0.003688 -P 2.02826 1.17101 0.0 -0.0 0.0 0.003688 -P 4.05651 2.34203 3.33687 0.0 0.0 0.003688 -4 -Lattice="3.9967168 0.0 0.0 1.9983584 3.4612582 0.0 0.0 0.0 6.5847507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18005062 stress="71.0339 -0.0 0.0 -0.0 71.0339 0.0 0.0 0.0 70.64943" pbc="T T T" -In 1.99836 1.15375 2.45894 -0.0 -0.0 -0.004521 -In 3.99672 2.30751 5.75132 0.0 0.0 -0.004521 -P 1.99836 1.15375 0.0 -0.0 0.0 0.004521 -P 3.99672 2.30751 3.29238 0.0 0.0 0.004521 -4 -Lattice="4.5464258 0.0 0.0 2.2732129 3.9373206 0.0 0.0 0.0 7.4607306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83772988 stress="-104.37577 0.0 0.0 0.0 -104.37579 0.0 0.0 0.0 -103.9978" pbc="T T T" -In 2.27321 1.31244 2.80591 0.0 0.0 0.00492 -In 4.54643 2.62488 6.53627 -0.0 0.0 0.00492 -P 2.27321 1.31244 0.0 -0.0 -0.0 -0.00492 -P 4.54643 2.62488 3.73037 0.0 -0.0 -0.00492 -4 -Lattice="4.1745205 0.0 0.0 2.0872602 3.6152406 0.0 0.0 0.0 6.8556476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30159325 stress="-28.61775 0.0 0.0 0.0 -28.61775 0.0 0.0 0.0 -29.00323" pbc="T T T" -In 2.08726 1.20508 2.56881 0.0 -0.0 -0.002378 -In 4.17452 2.41016 5.99664 0.0 0.0 -0.002378 -P 2.08726 1.20508 0.0 -0.0 0.0 0.002378 -P 4.17452 2.41016 3.42782 -0.0 -0.0 0.002378 -4 -Lattice="4.2269616 0.0 0.0 2.1134808 3.6606562 0.0 0.0 0.0 6.9389806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20780056 stress="-48.06392 -0.0 0.0 -0.0 -48.06392 0.0 0.0 0.0 -48.30701" pbc="T T T" -In 2.11348 1.22022 2.60142 -0.0 -0.0 0.000257 -In 4.22696 2.44044 6.07091 0.0 -0.0 0.000257 -In 2.11348 1.22022 0.0 -0.0 0.0 -0.000257 -In 4.22696 2.44044 3.46949 0.0 -0.0 -0.000257 -4 -Lattice="4.2926326 0.0 0.0 2.1463163 3.7175288 0.0 0.0 0.0 7.0431371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02621709 stress="-67.2844 0.0 0.0 0.0 -67.2844 0.0 0.0 0.0 -67.41716" pbc="T T T" -In 2.14632 1.23918 2.64266 0.0 0.0 -0.000245 -In 4.29263 2.47835 6.16422 -0.0 -0.0 -0.000245 -P 2.14632 1.23918 0.0 0.0 -0.0 0.000245 -P 4.29263 2.47835 3.52157 -0.0 -0.0 0.000245 -4 -Lattice="4.3820634 0.0 0.0 2.1910317 3.7949784 0.0 0.0 0.0 7.1863213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68388388 stress="-86.04369 0.0 0.0 0.0 -86.04369 -0.0 0.0 -0.0 -85.98526" pbc="T T T" -In 2.19103 1.26499 2.69846 -0.0 0.0 0.002734 -In 4.38206 2.52999 6.29162 0.0 -0.0 0.002734 -P 2.19103 1.26499 0.0 -0.0 0.0 -0.002734 -P 4.38206 2.52999 3.59316 -0.0 0.0 -0.002734 -8 -Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90732287 stress="914.78938 0.0 0.0 0.0 914.78938 -0.0 0.0 -0.0 914.78938" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.5 0.0 2.5 0.0 -0.0 0.0 -In 0.0 2.5 2.5 0.0 -0.0 0.0 -In 2.5 2.5 0.0 0.0 0.0 0.0 -P 1.25 1.25 3.75 -0.0 0.0 -0.0 -P 3.75 1.25 1.25 -0.0 0.0 -0.0 -P 1.25 3.75 1.25 -0.0 0.0 -0.0 -P 3.75 3.75 3.75 -0.0 0.0 -0.0 -8 -Lattice="5.01 0.0 0.0 0.0 5.01 0.0 0.0 0.0 5.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.33111609 stress="891.06299 -0.0 -0.0 -0.0 891.06299 -0.0 -0.0 -0.0 891.06299" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.505 0.0 2.505 0.0 -0.0 0.0 -In 0.0 2.505 2.505 0.0 -0.0 0.0 -In 2.505 2.505 0.0 0.0 -0.0 0.0 -P 1.2525 1.2525 3.7575 -0.0 0.0 -0.0 -P 3.7575 1.2525 1.2525 -0.0 0.0 -0.0 -P 1.2525 3.7575 1.2525 -0.0 0.0 -0.0 -P 3.7575 3.7575 3.7575 -0.0 0.0 -0.0 -8 -Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.11351114 stress="380.35913 -0.0 0.0 -0.0 380.35913 -0.0 0.0 -0.0 380.35913" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.5 0.0 2.5 -0.0 0.0 -0.0 -In 0.0 2.5 2.5 -0.0 -0.0 -0.0 -In 2.5 2.5 0.0 0.0 -0.0 0.0 -P 2.5 2.5 2.5 0.0 0.0 0.0 -P 2.5 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.5 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.5 0.0 0.0 0.0 -8 -Lattice="5.02 0.0 0.0 0.0 5.02 0.0 0.0 0.0 5.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.74566406 stress="872.39603 0.0 0.0 0.0 872.39603 0.0 0.0 0.0 872.39603" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.51 0.0 2.51 -0.0 0.0 0.0 -In 0.0 2.51 2.51 -0.0 0.0 0.0 -In 2.51 2.51 0.0 0.0 0.0 0.0 -P 1.255 1.255 3.765 -0.0 -0.0 -0.0 -P 3.765 1.255 1.255 -0.0 -0.0 -0.0 -P 1.255 3.765 1.255 -0.0 -0.0 -0.0 -P 3.765 3.765 3.765 -0.0 -0.0 -0.0 -8 -Lattice="5.03 0.0 0.0 0.0 5.03 0.0 0.0 0.0 5.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.1510292 stress="845.74903 0.0 -0.0 0.0 845.74903 0.0 -0.0 0.0 845.74903" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.515 0.0 2.515 -0.0 0.0 -0.0 -In 0.0 2.515 2.515 -0.0 -0.0 -0.0 -In 2.515 2.515 0.0 -0.0 0.0 -0.0 -P 1.2575 1.2575 3.7725 0.0 0.0 0.0 -P 3.7725 1.2575 1.2575 0.0 -0.0 0.0 -P 1.2575 3.7725 1.2575 0.0 -0.0 0.0 -P 3.7725 3.7725 3.7725 0.0 0.0 0.0 -8 -Lattice="5.04 0.0 0.0 0.0 5.04 0.0 0.0 0.0 5.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.54747446 stress="823.47505 0.0 0.0 0.0 823.47505 -0.0 0.0 -0.0 823.47505" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.52 0.0 2.52 0.0 -0.0 0.0 -In 0.0 2.52 2.52 -0.0 0.0 -0.0 -In 2.52 2.52 0.0 -0.0 -0.0 -0.0 -P 1.26 1.26 3.78 0.0 0.0 0.0 -P 3.78 1.26 1.26 0.0 0.0 0.0 -P 1.26 3.78 1.26 0.0 0.0 0.0 -P 3.78 3.78 3.78 0.0 0.0 0.0 -8 -Lattice="5.05 0.0 0.0 0.0 5.05 0.0 0.0 0.0 5.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93512423 stress="802.19744 0.0 0.0 0.0 802.19744 0.0 0.0 0.0 802.19744" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.525 0.0 2.525 0.0 0.0 0.0 -In 0.0 2.525 2.525 0.0 -0.0 -0.0 -In 2.525 2.525 0.0 0.0 -0.0 -0.0 -P 1.2625 1.2625 3.7875 -0.0 0.0 -0.0 -P 3.7875 1.2625 1.2625 -0.0 0.0 -0.0 -P 1.2625 3.7875 1.2625 -0.0 0.0 -0.0 -P 3.7875 3.7875 3.7875 -0.0 0.0 -0.0 -8 -Lattice="5.06 0.0 0.0 0.0 5.06 0.0 0.0 0.0 5.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.3140736 stress="780.74228 0.0 -0.0 0.0 780.74228 0.0 -0.0 0.0 780.74228" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.53 0.0 2.53 0.0 -0.0 -0.0 -In 0.0 2.53 2.53 0.0 0.0 -0.0 -In 2.53 2.53 0.0 -0.0 0.0 0.0 -P 1.265 1.265 3.795 0.0 0.0 0.0 -P 3.795 1.265 1.265 -0.0 0.0 0.0 -P 1.265 3.795 1.265 -0.0 0.0 0.0 -P 3.795 3.795 3.795 0.0 0.0 0.0 -8 -Lattice="5.07 0.0 0.0 0.0 5.07 0.0 0.0 0.0 5.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.68445805 stress="763.16104 -0.0 -0.0 -0.0 763.16104 -0.0 -0.0 -0.0 763.16104" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.535 0.0 2.535 -0.0 0.0 0.0 -In 0.0 2.535 2.535 -0.0 0.0 -0.0 -In 2.535 2.535 0.0 0.0 -0.0 -0.0 -P 1.2675 1.2675 3.8025 0.0 -0.0 0.0 -P 3.8025 1.2675 1.2675 0.0 -0.0 0.0 -P 1.2675 3.8025 1.2675 0.0 0.0 0.0 -P 3.8025 3.8025 3.8025 0.0 -0.0 0.0 -8 -Lattice="5.08 0.0 0.0 0.0 5.08 0.0 0.0 0.0 5.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.04644254 stress="740.3765 -0.0 -0.0 -0.0 740.3765 -0.0 -0.0 -0.0 740.3765" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.54 0.0 2.54 0.0 -0.0 0.0 -In 0.0 2.54 2.54 0.0 0.0 -0.0 -In 2.54 2.54 0.0 0.0 -0.0 -0.0 -P 1.27 1.27 3.81 -0.0 0.0 -0.0 -P 3.81 1.27 1.27 0.0 0.0 0.0 -P 1.27 3.81 1.27 0.0 0.0 0.0 -P 3.81 3.81 3.81 -0.0 0.0 0.0 -8 -Lattice="5.09 0.0 0.0 0.0 5.09 0.0 0.0 0.0 5.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.400158 stress="720.69849 0.0 0.0 0.0 720.69849 -0.0 0.0 -0.0 720.69849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.545 0.0 2.545 0.0 -0.0 0.0 -In 0.0 2.545 2.545 -0.0 0.0 0.0 -In 2.545 2.545 0.0 -0.0 -0.0 -0.0 -P 1.2725 1.2725 3.8175 -0.0 0.0 -0.0 -P 3.8175 1.2725 1.2725 -0.0 0.0 -0.0 -P 1.2725 3.8175 1.2725 -0.0 0.0 -0.0 -P 3.8175 3.8175 3.8175 0.0 0.0 -0.0 -8 -Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.74572124 stress="700.33258 0.0 0.0 0.0 700.33258 -0.0 0.0 -0.0 700.33258" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.55 0.0 2.55 0.0 0.0 0.0 -In 0.0 2.55 2.55 -0.0 0.0 0.0 -In 2.55 2.55 0.0 0.0 -0.0 0.0 -P 1.275 1.275 3.825 -0.0 -0.0 -0.0 -P 3.825 1.275 1.275 -0.0 -0.0 -0.0 -P 1.275 3.825 1.275 -0.0 -0.0 -0.0 -P 3.825 3.825 3.825 -0.0 -0.0 -0.0 -8 -Lattice="5.11 0.0 0.0 0.0 5.11 0.0 0.0 0.0 5.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.0832711 stress="681.91445 0.0 0.0 0.0 681.91445 0.0 0.0 0.0 681.91445" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.555 0.0 2.555 -0.0 -0.0 -0.0 -In 0.0 2.555 2.555 0.0 -0.0 -0.0 -In 2.555 2.555 0.0 0.0 -0.0 0.0 -P 1.2775 1.2775 3.8325 -0.0 0.0 -0.0 -P 3.8325 1.2775 1.2775 -0.0 0.0 -0.0 -P 1.2775 3.8325 1.2775 -0.0 0.0 -0.0 -P 3.8325 3.8325 3.8325 -0.0 0.0 -0.0 -8 -Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.60415475 stress="249.70515 -0.0 0.0 -0.0 249.70515 -0.0 0.0 -0.0 249.70515" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.55 0.0 2.55 0.0 -0.0 -0.0 -In 0.0 2.55 2.55 -0.0 -0.0 -0.0 -In 2.55 2.55 0.0 -0.0 0.0 0.0 -P 2.55 2.55 2.55 -0.0 0.0 -0.0 -P 2.55 0.0 0.0 0.0 0.0 -0.0 -P 0.0 2.55 0.0 -0.0 0.0 -0.0 -P 0.0 0.0 2.55 -0.0 0.0 -0.0 -8 -Lattice="5.12 0.0 0.0 0.0 5.12 0.0 0.0 0.0 5.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.41294262 stress="663.30798 0.0 0.0 0.0 663.30798 -0.0 0.0 -0.0 663.30798" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56 0.0 2.56 0.0 0.0 0.0 -In 0.0 2.56 2.56 -0.0 -0.0 0.0 -In 2.56 2.56 0.0 0.0 0.0 0.0 -P 1.28 1.28 3.84 -0.0 -0.0 -0.0 -P 3.84 1.28 1.28 -0.0 -0.0 -0.0 -P 1.28 3.84 1.28 -0.0 -0.0 -0.0 -P 3.84 3.84 3.84 -0.0 -0.0 -0.0 -8 -Lattice="5.13 0.0 0.0 0.0 5.13 0.0 0.0 0.0 5.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.73481243 stress="644.55319 0.0 0.0 0.0 644.55319 0.0 0.0 0.0 644.55319" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.565 0.0 2.565 -0.0 0.0 -0.0 -In 0.0 2.565 2.565 -0.0 0.0 -0.0 -In 2.565 2.565 0.0 -0.0 -0.0 -0.0 -P 1.2825 1.2825 3.8475 0.0 0.0 0.0 -P 3.8475 1.2825 1.2825 0.0 0.0 0.0 -P 1.2825 3.8475 1.2825 0.0 0.0 0.0 -P 3.8475 3.8475 3.8475 -0.0 0.0 0.0 -8 -Lattice="5.14 0.0 0.0 0.0 5.14 0.0 0.0 0.0 5.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04902687 stress="627.4439 0.0 -0.0 0.0 627.4439 0.0 -0.0 0.0 627.4439" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.57 0.0 2.57 -0.0 -0.0 -0.0 -In 0.0 2.57 2.57 -0.0 0.0 -0.0 -In 2.57 2.57 0.0 -0.0 0.0 -0.0 -P 1.285 1.285 3.855 0.0 -0.0 0.0 -P 3.855 1.285 1.285 0.0 -0.0 0.0 -P 1.285 3.855 1.285 0.0 -0.0 0.0 -P 3.855 3.855 3.855 0.0 -0.0 0.0 -8 -Lattice="5.15 0.0 0.0 0.0 5.15 0.0 0.0 0.0 5.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35573414 stress="609.95298 0.0 -0.0 0.0 609.95298 0.0 -0.0 0.0 609.95298" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.575 0.0 2.575 0.0 -0.0 -0.0 -In 0.0 2.575 2.575 0.0 -0.0 -0.0 -In 2.575 2.575 0.0 0.0 -0.0 -0.0 -P 1.2875 1.2875 3.8625 -0.0 0.0 0.0 -P 3.8625 1.2875 1.2875 -0.0 0.0 0.0 -P 1.2875 3.8625 1.2875 -0.0 0.0 0.0 -P 3.8625 3.8625 3.8625 0.0 0.0 0.0 -8 -Lattice="5.16 0.0 0.0 0.0 5.16 0.0 0.0 0.0 5.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.65504269 stress="592.37849 -0.0 -0.0 -0.0 592.37849 -0.0 -0.0 -0.0 592.37849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.58 0.0 2.58 0.0 -0.0 0.0 -In 0.0 2.58 2.58 -0.0 0.0 0.0 -In 2.58 2.58 0.0 0.0 -0.0 0.0 -P 1.29 1.29 3.87 -0.0 0.0 -0.0 -P 3.87 1.29 1.29 -0.0 0.0 -0.0 -P 1.29 3.87 1.29 -0.0 0.0 -0.0 -P 3.87 3.87 3.87 -0.0 0.0 -0.0 -8 -Lattice="5.17 0.0 0.0 0.0 5.17 0.0 0.0 0.0 5.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.94704781 stress="576.14456 -0.0 0.0 -0.0 576.14456 -0.0 0.0 -0.0 576.14456" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.585 0.0 2.585 -0.0 0.0 0.0 -In 0.0 2.585 2.585 0.0 0.0 0.0 -In 2.585 2.585 0.0 -0.0 0.0 0.0 -P 1.2925 1.2925 3.8775 0.0 -0.0 -0.0 -P 3.8775 1.2925 1.2925 -0.0 -0.0 -0.0 -P 1.2925 3.8775 1.2925 0.0 -0.0 -0.0 -P 3.8775 3.8775 3.8775 0.0 -0.0 -0.0 -8 -Lattice="5.18 0.0 0.0 0.0 5.18 0.0 0.0 0.0 5.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23186179 stress="559.75288 0.0 0.0 0.0 559.75288 0.0 0.0 0.0 559.75288" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.59 0.0 2.59 -0.0 0.0 0.0 -In 0.0 2.59 2.59 -0.0 0.0 0.0 -In 2.59 2.59 0.0 0.0 0.0 0.0 -P 1.295 1.295 3.885 -0.0 -0.0 -0.0 -P 3.885 1.295 1.295 -0.0 -0.0 -0.0 -P 1.295 3.885 1.295 -0.0 -0.0 -0.0 -P 3.885 3.885 3.885 -0.0 -0.0 -0.0 -8 -Lattice="5.19 0.0 0.0 0.0 5.19 0.0 0.0 0.0 5.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.50962505 stress="543.87421 0.0 -0.0 0.0 543.87421 0.0 -0.0 0.0 543.87421" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.595 0.0 2.595 -0.0 -0.0 -0.0 -In 0.0 2.595 2.595 -0.0 0.0 0.0 -In 2.595 2.595 0.0 0.0 -0.0 0.0 -P 1.2975 1.2975 3.8925 0.0 0.0 -0.0 -P 3.8925 1.2975 1.2975 0.0 0.0 -0.0 -P 1.2975 3.8925 1.2975 0.0 0.0 -0.0 -P 3.8925 3.8925 3.8925 0.0 0.0 -0.0 -8 -Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.78044211 stress="527.46643 -0.0 -0.0 -0.0 527.46643 -0.0 -0.0 -0.0 527.46643" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.6 0.0 2.6 0.0 0.0 0.0 -In 0.0 2.6 2.6 0.0 0.0 0.0 -In 2.6 2.6 0.0 0.0 0.0 0.0 -P 1.3 1.3 3.9 -0.0 -0.0 -0.0 -P 3.9 1.3 1.3 -0.0 -0.0 -0.0 -P 1.3 3.9 1.3 -0.0 -0.0 -0.0 -P 3.9 3.9 3.9 -0.0 -0.0 -0.0 -8 -Lattice="5.21 0.0 0.0 0.0 5.21 0.0 0.0 0.0 5.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.04448224 stress="512.64732 -0.0 -0.0 -0.0 512.64732 0.0 -0.0 0.0 512.64732" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.605 0.0 2.605 0.0 0.0 0.0 -In 0.0 2.605 2.605 0.0 0.0 0.0 -In 2.605 2.605 0.0 0.0 -0.0 0.0 -P 1.3025 1.3025 3.9075 -0.0 -0.0 -0.0 -P 3.9075 1.3025 1.3025 -0.0 -0.0 -0.0 -P 1.3025 3.9075 1.3025 -0.0 -0.0 -0.0 -P 3.9075 3.9075 3.9075 -0.0 -0.0 -0.0 -8 -Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57876366 stress="147.72612 -0.0 -0.0 -0.0 147.72612 0.0 -0.0 0.0 147.72612" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6 0.0 2.6 -0.0 -0.0 0.0 -In 0.0 2.6 2.6 -0.0 -0.0 -0.0 -In 2.6 2.6 0.0 -0.0 0.0 0.0 -P 2.6 2.6 2.6 0.0 -0.0 -0.0 -P 2.6 0.0 0.0 0.0 0.0 -0.0 -P 0.0 2.6 0.0 0.0 0.0 -0.0 -P 0.0 0.0 2.6 0.0 -0.0 -0.0 -8 -Lattice="5.22 0.0 0.0 0.0 5.22 0.0 0.0 0.0 5.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.30180778 stress="497.58062 -0.0 0.0 -0.0 497.58062 0.0 0.0 0.0 497.58062" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.61 0.0 2.61 0.0 -0.0 -0.0 -In 0.0 2.61 2.61 0.0 0.0 0.0 -In 2.61 2.61 0.0 0.0 0.0 -0.0 -P 1.305 1.305 3.915 -0.0 0.0 -0.0 -P 3.915 1.305 1.305 -0.0 0.0 -0.0 -P 1.305 3.915 1.305 -0.0 0.0 -0.0 -P 3.915 3.915 3.915 -0.0 -0.0 0.0 -8 -Lattice="5.23 0.0 0.0 0.0 5.23 0.0 0.0 0.0 5.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.55240718 stress="482.97363 -0.0 -0.0 -0.0 482.97363 -0.0 -0.0 -0.0 482.97363" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.615 0.0 2.615 0.0 0.0 -0.0 -In 0.0 2.615 2.615 -0.0 -0.0 0.0 -In 2.615 2.615 0.0 -0.0 -0.0 -0.0 -P 1.3075 1.3075 3.9225 0.0 -0.0 -0.0 -P 3.9225 1.3075 1.3075 0.0 -0.0 0.0 -P 1.3075 3.9225 1.3075 0.0 -0.0 0.0 -P 3.9225 3.9225 3.9225 -0.0 -0.0 -0.0 -8 -Lattice="5.24 0.0 0.0 0.0 5.24 0.0 0.0 0.0 5.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.79646907 stress="468.09455 -0.0 -0.0 -0.0 468.09455 0.0 -0.0 0.0 468.09455" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.62 0.0 2.62 0.0 -0.0 -0.0 -In 0.0 2.62 2.62 0.0 0.0 -0.0 -In 2.62 2.62 0.0 -0.0 0.0 -0.0 -P 1.31 1.31 3.93 0.0 -0.0 0.0 -P 3.93 1.31 1.31 0.0 -0.0 0.0 -P 1.31 3.93 1.31 0.0 -0.0 0.0 -P 3.93 3.93 3.93 0.0 -0.0 0.0 -8 -Lattice="5.25 0.0 0.0 0.0 5.25 0.0 0.0 0.0 5.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.0341342 stress="453.81469 0.0 0.0 0.0 453.81469 -0.0 0.0 -0.0 453.81469" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.625 0.0 2.625 -0.0 -0.0 -0.0 -In 0.0 2.625 2.625 0.0 0.0 -0.0 -In 2.625 2.625 0.0 -0.0 0.0 0.0 -P 1.3125 1.3125 3.9375 0.0 0.0 0.0 -P 3.9375 1.3125 1.3125 0.0 0.0 0.0 -P 1.3125 3.9375 1.3125 0.0 0.0 0.0 -P 3.9375 3.9375 3.9375 0.0 0.0 0.0 -8 -Lattice="5.26 0.0 0.0 0.0 5.26 0.0 0.0 0.0 5.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.26546078 stress="440.0758 0.0 -0.0 0.0 440.0758 0.0 -0.0 0.0 440.0758" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.63 0.0 2.63 0.0 0.0 0.0 -In 0.0 2.63 2.63 -0.0 0.0 0.0 -In 2.63 2.63 0.0 -0.0 0.0 0.0 -P 1.315 1.315 3.945 0.0 -0.0 -0.0 -P 3.945 1.315 1.315 0.0 -0.0 -0.0 -P 1.315 3.945 1.315 0.0 -0.0 -0.0 -P 3.945 3.945 3.945 0.0 -0.0 -0.0 -8 -Lattice="5.27 0.0 0.0 0.0 5.27 0.0 0.0 0.0 5.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.4905808 stress="426.75613 -0.0 -0.0 -0.0 426.75613 -0.0 -0.0 -0.0 426.75613" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.635 0.0 2.635 0.0 -0.0 0.0 -In 0.0 2.635 2.635 -0.0 -0.0 -0.0 -In 2.635 2.635 0.0 -0.0 0.0 0.0 -P 1.3175 1.3175 3.9525 -0.0 0.0 -0.0 -P 3.9525 1.3175 1.3175 -0.0 0.0 -0.0 -P 1.3175 3.9525 1.3175 -0.0 0.0 -0.0 -P 3.9525 3.9525 3.9525 -0.0 0.0 -0.0 -8 -Lattice="5.28 0.0 0.0 0.0 5.28 0.0 0.0 0.0 5.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.70959217 stress="413.03441 0.0 0.0 0.0 413.03441 -0.0 0.0 -0.0 413.03441" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.64 0.0 2.64 -0.0 -0.0 0.0 -In 0.0 2.64 2.64 0.0 0.0 0.0 -In 2.64 2.64 0.0 -0.0 0.0 0.0 -P 1.32 1.32 3.96 0.0 -0.0 -0.0 -P 3.96 1.32 1.32 0.0 -0.0 -0.0 -P 1.32 3.96 1.32 -0.0 -0.0 -0.0 -P 3.96 3.96 3.96 0.0 -0.0 -0.0 -8 -Lattice="5.29 0.0 0.0 0.0 5.29 0.0 0.0 0.0 5.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.92253789 stress="400.12209 0.0 -0.0 0.0 400.12209 0.0 -0.0 0.0 400.12209" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.645 0.0 2.645 0.0 0.0 0.0 -In 0.0 2.645 2.645 0.0 -0.0 -0.0 -In 2.645 2.645 0.0 -0.0 -0.0 -0.0 -P 1.3225 1.3225 3.9675 0.0 -0.0 0.0 -P 3.9675 1.3225 1.3225 -0.0 -0.0 -0.0 -P 1.3225 3.9675 1.3225 -0.0 0.0 -0.0 -P 3.9675 3.9675 3.9675 -0.0 0.0 -0.0 -8 -Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.12960189 stress="387.65632 -0.0 -0.0 -0.0 387.65632 -0.0 -0.0 -0.0 387.65632" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65 0.0 2.65 0.0 0.0 0.0 -In 0.0 2.65 2.65 -0.0 -0.0 0.0 -In 2.65 2.65 0.0 -0.0 0.0 -0.0 -P 1.325 1.325 3.975 0.0 -0.0 0.0 -P 3.975 1.325 1.325 0.0 -0.0 -0.0 -P 1.325 3.975 1.325 0.0 -0.0 -0.0 -P 3.975 3.975 3.975 -0.0 -0.0 -0.0 -8 -Lattice="5.31 0.0 0.0 0.0 5.31 0.0 0.0 0.0 5.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.3308093 stress="376.27404 -0.0 -0.0 -0.0 376.27404 0.0 -0.0 0.0 376.27404" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.655 0.0 2.655 0.0 -0.0 -0.0 -In 0.0 2.655 2.655 0.0 -0.0 0.0 -In 2.655 2.655 0.0 0.0 -0.0 0.0 -P 1.3275 1.3275 3.9825 -0.0 0.0 -0.0 -P 3.9825 1.3275 1.3275 -0.0 0.0 -0.0 -P 1.3275 3.9825 1.3275 -0.0 0.0 -0.0 -P 3.9825 3.9825 3.9825 -0.0 0.0 -0.0 -8 -Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.12608044 stress="68.64294 0.0 0.0 0.0 68.64294 -0.0 0.0 -0.0 68.64294" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65 0.0 2.65 -0.0 0.0 0.0 -In 0.0 2.65 2.65 -0.0 0.0 -0.0 -In 2.65 2.65 0.0 0.0 0.0 0.0 -P 2.65 2.65 2.65 0.0 -0.0 0.0 -P 2.65 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.65 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.65 0.0 -0.0 0.0 -8 -Lattice="5.32 0.0 0.0 0.0 5.32 0.0 0.0 0.0 5.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.52629014 stress="362.68403 -0.0 -0.0 -0.0 362.68403 0.0 -0.0 0.0 362.68403" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.66 0.0 2.66 0.0 0.0 0.0 -In 0.0 2.66 2.66 -0.0 0.0 0.0 -In 2.66 2.66 0.0 0.0 -0.0 -0.0 -P 1.33 1.33 3.99 -0.0 0.0 -0.0 -P 3.99 1.33 1.33 -0.0 -0.0 0.0 -P 1.33 3.99 1.33 -0.0 0.0 -0.0 -P 3.99 3.99 3.99 0.0 0.0 0.0 -8 -Lattice="5.33 0.0 0.0 0.0 5.33 0.0 0.0 0.0 5.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71610965 stress="350.82292 0.0 -0.0 0.0 350.82292 0.0 -0.0 0.0 350.82292" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.665 0.0 2.665 0.0 -0.0 0.0 -In 0.0 2.665 2.665 0.0 -0.0 -0.0 -In 2.665 2.665 0.0 -0.0 0.0 0.0 -P 1.3325 1.3325 3.9975 -0.0 -0.0 -0.0 -P 3.9975 1.3325 1.3325 -0.0 0.0 -0.0 -P 1.3325 3.9975 1.3325 -0.0 0.0 -0.0 -P 3.9975 3.9975 3.9975 -0.0 0.0 -0.0 -8 -Lattice="5.34 0.0 0.0 0.0 5.34 0.0 0.0 0.0 5.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90038699 stress="339.50314 -0.0 -0.0 -0.0 339.50314 0.0 -0.0 0.0 339.50314" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.67 0.0 2.67 -0.0 -0.0 0.0 -In 0.0 2.67 2.67 -0.0 0.0 -0.0 -In 2.67 2.67 0.0 -0.0 0.0 0.0 -P 1.335 1.335 4.005 0.0 -0.0 -0.0 -P 4.005 1.335 1.335 0.0 -0.0 -0.0 -P 1.335 4.005 1.335 0.0 -0.0 -0.0 -P 4.005 4.005 4.005 0.0 -0.0 -0.0 -8 -Lattice="5.35 0.0 0.0 0.0 5.35 0.0 0.0 0.0 5.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.07920914 stress="328.14504 0.0 0.0 0.0 328.14504 -0.0 0.0 -0.0 328.14504" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.675 0.0 2.675 0.0 -0.0 0.0 -In 0.0 2.675 2.675 0.0 -0.0 0.0 -In 2.675 2.675 0.0 0.0 0.0 -0.0 -P 1.3375 1.3375 4.0125 -0.0 -0.0 -0.0 -P 4.0125 1.3375 1.3375 0.0 -0.0 -0.0 -P 1.3375 4.0125 1.3375 -0.0 -0.0 -0.0 -P 4.0125 4.0125 4.0125 -0.0 0.0 0.0 -8 -Lattice="5.36 0.0 0.0 0.0 5.36 0.0 0.0 0.0 5.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.25266839 stress="316.72112 0.0 -0.0 0.0 316.72112 0.0 -0.0 0.0 316.72112" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.68 0.0 2.68 -0.0 0.0 -0.0 -In 0.0 2.68 2.68 0.0 0.0 -0.0 -In 2.68 2.68 0.0 -0.0 -0.0 -0.0 -P 1.34 1.34 4.02 0.0 0.0 0.0 -P 4.02 1.34 1.34 0.0 0.0 0.0 -P 1.34 4.02 1.34 0.0 0.0 0.0 -P 4.02 4.02 4.02 -0.0 0.0 0.0 -8 -Lattice="5.37 0.0 0.0 0.0 5.37 0.0 0.0 0.0 5.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.42083938 stress="306.20171 -0.0 -0.0 -0.0 306.20171 -0.0 -0.0 -0.0 306.20171" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.685 0.0 2.685 0.0 -0.0 0.0 -In 0.0 2.685 2.685 -0.0 0.0 0.0 -In 2.685 2.685 0.0 -0.0 0.0 0.0 -P 1.3425 1.3425 4.0275 -0.0 -0.0 -0.0 -P 4.0275 1.3425 1.3425 0.0 0.0 -0.0 -P 1.3425 4.0275 1.3425 -0.0 -0.0 -0.0 -P 4.0275 4.0275 4.0275 0.0 0.0 -0.0 -8 -Lattice="5.38 0.0 0.0 0.0 5.38 0.0 0.0 0.0 5.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.58377308 stress="295.55637 0.0 -0.0 0.0 295.55637 0.0 -0.0 0.0 295.55637" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.69 0.0 2.69 -0.0 0.0 -0.0 -In 0.0 2.69 2.69 0.0 0.0 -0.0 -In 2.69 2.69 0.0 0.0 -0.0 0.0 -P 1.345 1.345 4.035 -0.0 -0.0 -0.0 -P 4.035 1.345 1.345 -0.0 -0.0 -0.0 -P 1.345 4.035 1.345 -0.0 0.0 -0.0 -P 4.035 4.035 4.035 0.0 0.0 -0.0 -8 -Lattice="5.39 0.0 0.0 0.0 5.39 0.0 0.0 0.0 5.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.74165769 stress="285.13743 0.0 0.0 0.0 285.13743 0.0 0.0 0.0 285.13743" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.695 0.0 2.695 -0.0 -0.0 -0.0 -In 0.0 2.695 2.695 0.0 0.0 -0.0 -In 2.695 2.695 0.0 -0.0 0.0 0.0 -P 1.3475 1.3475 4.0425 0.0 -0.0 0.0 -P 4.0425 1.3475 1.3475 0.0 -0.0 -0.0 -P 1.3475 4.0425 1.3475 0.0 0.0 -0.0 -P 4.0425 4.0425 4.0425 0.0 -0.0 0.0 -8 -Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.89454795 stress="274.67167 -0.0 0.0 -0.0 274.67167 -0.0 0.0 -0.0 274.67167" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.7 0.0 2.7 0.0 -0.0 0.0 -In 0.0 2.7 2.7 0.0 0.0 0.0 -In 2.7 2.7 0.0 -0.0 -0.0 -0.0 -P 1.35 1.35 4.05 -0.0 0.0 -0.0 -P 4.05 1.35 1.35 -0.0 0.0 -0.0 -P 1.35 4.05 1.35 -0.0 -0.0 -0.0 -P 4.05 4.05 4.05 -0.0 -0.0 -0.0 -8 -Lattice="5.41 0.0 0.0 0.0 5.41 0.0 0.0 0.0 5.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04247856 stress="265.10588 -0.0 0.0 -0.0 265.10588 -0.0 0.0 -0.0 265.10588" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.705 0.0 2.705 -0.0 0.0 -0.0 -In 0.0 2.705 2.705 -0.0 -0.0 -0.0 -In 2.705 2.705 0.0 0.0 -0.0 -0.0 -P 1.3525 1.3525 4.0575 -0.0 0.0 0.0 -P 4.0575 1.3525 1.3525 -0.0 0.0 0.0 -P 1.3525 4.0575 1.3525 0.0 0.0 0.0 -P 4.0575 4.0575 4.0575 -0.0 0.0 0.0 -8 -Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32262953 stress="8.26695 0.0 0.0 0.0 8.26695 -0.0 0.0 -0.0 8.26695" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.7 0.0 2.7 0.0 0.0 -0.0 -In 0.0 2.7 2.7 0.0 -0.0 -0.0 -In 2.7 2.7 0.0 0.0 -0.0 0.0 -P 2.7 2.7 2.7 0.0 -0.0 0.0 -P 2.7 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 2.7 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.7 0.0 -0.0 0.0 -8 -Lattice="5.42 0.0 0.0 0.0 5.42 0.0 0.0 0.0 5.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.18557035 stress="255.37037 0.0 0.0 0.0 255.37037 -0.0 0.0 -0.0 255.37037" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.71 0.0 2.71 0.0 0.0 0.0 -In 0.0 2.71 2.71 -0.0 -0.0 -0.0 -In 2.71 2.71 0.0 -0.0 -0.0 0.0 -P 1.355 1.355 4.065 -0.0 0.0 0.0 -P 4.065 1.355 1.355 -0.0 0.0 -0.0 -P 1.355 4.065 1.355 -0.0 0.0 0.0 -P 4.065 4.065 4.065 0.0 0.0 0.0 -8 -Lattice="5.43 0.0 0.0 0.0 5.43 0.0 0.0 0.0 5.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.32389911 stress="245.89246 0.0 -0.0 0.0 245.89246 -0.0 -0.0 -0.0 245.89246" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.715 0.0 2.715 0.0 0.0 -0.0 -In 0.0 2.715 2.715 0.0 0.0 0.0 -In 2.715 2.715 0.0 -0.0 0.0 0.0 -P 1.3575 1.3575 4.0725 -0.0 -0.0 -0.0 -P 4.0725 1.3575 1.3575 -0.0 -0.0 -0.0 -P 1.3575 4.0725 1.3575 -0.0 -0.0 -0.0 -P 4.0725 4.0725 4.0725 -0.0 -0.0 -0.0 -8 -Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.45752485 stress="236.59249 -0.0 -0.0 -0.0 236.59249 0.0 -0.0 0.0 236.59249" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.72 0.0 2.72 -0.0 0.0 -0.0 -In 0.0 2.72 2.72 0.0 -0.0 0.0 -In 2.72 2.72 0.0 0.0 0.0 0.0 -P 1.36 1.36 4.08 -0.0 -0.0 0.0 -P 4.08 1.36 1.36 0.0 -0.0 -0.0 -P 1.36 4.08 1.36 0.0 -0.0 0.0 -P 4.08 4.08 4.08 0.0 -0.0 0.0 -8 -Lattice="5.45 0.0 0.0 0.0 5.45 0.0 0.0 0.0 5.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.58655803 stress="227.59075 0.0 -0.0 0.0 227.59075 0.0 -0.0 0.0 227.59075" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.725 0.0 2.725 -0.0 0.0 0.0 -In 0.0 2.725 2.725 -0.0 -0.0 0.0 -In 2.725 2.725 0.0 0.0 -0.0 0.0 -P 1.3625 1.3625 4.0875 -0.0 0.0 -0.0 -P 4.0875 1.3625 1.3625 -0.0 0.0 -0.0 -P 1.3625 4.0875 1.3625 -0.0 -0.0 -0.0 -P 4.0875 4.0875 4.0875 -0.0 0.0 -0.0 -8 -Lattice="5.46 0.0 0.0 0.0 5.46 0.0 0.0 0.0 5.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71102998 stress="218.68891 -0.0 -0.0 -0.0 218.68891 0.0 -0.0 0.0 218.68891" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.73 0.0 2.73 0.0 -0.0 0.0 -In 0.0 2.73 2.73 0.0 -0.0 0.0 -In 2.73 2.73 0.0 0.0 0.0 0.0 -P 1.365 1.365 4.095 -0.0 0.0 -0.0 -P 4.095 1.365 1.365 -0.0 0.0 -0.0 -P 1.365 4.095 1.365 -0.0 -0.0 -0.0 -P 4.095 4.095 4.095 -0.0 -0.0 -0.0 -8 -Lattice="5.47 0.0 0.0 0.0 5.47 0.0 0.0 0.0 5.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.83107858 stress="210.06356 0.0 -0.0 0.0 210.06356 0.0 -0.0 0.0 210.06356" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.735 0.0 2.735 -0.0 -0.0 0.0 -In 0.0 2.735 2.735 -0.0 0.0 -0.0 -In 2.735 2.735 0.0 -0.0 -0.0 -0.0 -P 1.3675 1.3675 4.1025 0.0 -0.0 -0.0 -P 4.1025 1.3675 1.3675 0.0 -0.0 -0.0 -P 1.3675 4.1025 1.3675 0.0 0.0 0.0 -P 4.1025 4.1025 4.1025 0.0 -0.0 0.0 -8 -Lattice="5.48 0.0 0.0 0.0 5.48 0.0 0.0 0.0 5.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.94671248 stress="201.5188 -0.0 0.0 -0.0 201.5188 0.0 0.0 0.0 201.5188" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.74 0.0 2.74 -0.0 -0.0 0.0 -In 0.0 2.74 2.74 0.0 -0.0 0.0 -In 2.74 2.74 0.0 0.0 0.0 0.0 -P 1.37 1.37 4.11 -0.0 0.0 -0.0 -P 4.11 1.37 1.37 -0.0 0.0 -0.0 -P 1.37 4.11 1.37 -0.0 0.0 -0.0 -P 4.11 4.11 4.11 -0.0 0.0 -0.0 -8 -Lattice="5.49 0.0 0.0 0.0 5.49 0.0 0.0 0.0 5.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05803876 stress="193.095 0.0 0.0 0.0 193.095 0.0 0.0 0.0 193.095" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.745 0.0 2.745 0.0 -0.0 -0.0 -In 0.0 2.745 2.745 0.0 -0.0 -0.0 -In 2.745 2.745 0.0 -0.0 0.0 0.0 -P 1.3725 1.3725 4.1175 -0.0 0.0 0.0 -P 4.1175 1.3725 1.3725 0.0 -0.0 0.0 -P 1.3725 4.1175 1.3725 0.0 0.0 0.0 -P 4.1175 4.1175 4.1175 0.0 -0.0 0.0 -8 -Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16514204 stress="185.02786 0.0 -0.0 0.0 185.02786 0.0 -0.0 0.0 185.02786" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.75 0.0 2.75 0.0 0.0 -0.0 -In 0.0 2.75 2.75 -0.0 0.0 -0.0 -In 2.75 2.75 0.0 -0.0 -0.0 -0.0 -P 1.375 1.375 4.125 -0.0 0.0 0.0 -P 4.125 1.375 1.375 0.0 0.0 0.0 -P 1.375 4.125 1.375 0.0 -0.0 0.0 -P 4.125 4.125 4.125 0.0 -0.0 0.0 -8 -Lattice="5.51 0.0 0.0 0.0 5.51 0.0 0.0 0.0 5.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26803657 stress="177.05994 -0.0 0.0 -0.0 177.05994 0.0 0.0 0.0 177.05994" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.755 0.0 2.755 0.0 -0.0 0.0 -In 0.0 2.755 2.755 0.0 0.0 0.0 -In 2.755 2.755 0.0 -0.0 0.0 0.0 -P 1.3775 1.3775 4.1325 -0.0 0.0 -0.0 -P 4.1325 1.3775 1.3775 -0.0 -0.0 -0.0 -P 1.3775 4.1325 1.3775 -0.0 0.0 -0.0 -P 4.1325 4.1325 4.1325 -0.0 0.0 -0.0 -8 -Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.23643929 stress="-36.86974 -0.0 0.0 -0.0 -36.86974 -0.0 0.0 -0.0 -36.86974" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.75 0.0 2.75 -0.0 0.0 -0.0 -In 0.0 2.75 2.75 0.0 0.0 -0.0 -In 2.75 2.75 0.0 -0.0 0.0 0.0 -P 2.75 2.75 2.75 -0.0 -0.0 0.0 -P 2.75 0.0 0.0 -0.0 0.0 0.0 -P 0.0 2.75 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.75 0.0 0.0 0.0 -8 -Lattice="5.52 0.0 0.0 0.0 5.52 0.0 0.0 0.0 5.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.36679872 stress="169.25728 0.0 0.0 0.0 169.25728 0.0 0.0 0.0 169.25728" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.76 0.0 2.76 0.0 -0.0 -0.0 -In 0.0 2.76 2.76 0.0 0.0 0.0 -In 2.76 2.76 0.0 -0.0 0.0 -0.0 -P 1.38 1.38 4.14 -0.0 -0.0 0.0 -P 4.14 1.38 1.38 -0.0 -0.0 0.0 -P 1.38 4.14 1.38 0.0 -0.0 0.0 -P 4.14 4.14 4.14 0.0 -0.0 -0.0 -8 -Lattice="5.53 0.0 0.0 0.0 5.53 0.0 0.0 0.0 5.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.46157771 stress="161.65182 0.0 -0.0 0.0 161.65182 -0.0 -0.0 -0.0 161.65182" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.765 0.0 2.765 0.0 -0.0 -0.0 -In 0.0 2.765 2.765 0.0 -0.0 0.0 -In 2.765 2.765 0.0 0.0 -0.0 0.0 -P 1.3825 1.3825 4.1475 -0.0 0.0 -0.0 -P 4.1475 1.3825 1.3825 -0.0 0.0 -0.0 -P 1.3825 4.1475 1.3825 -0.0 0.0 -0.0 -P 4.1475 4.1475 4.1475 -0.0 0.0 -0.0 -8 -Lattice="5.54 0.0 0.0 0.0 5.54 0.0 0.0 0.0 5.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55237754 stress="154.29923 0.0 0.0 0.0 154.29923 0.0 0.0 0.0 154.29923" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.77 0.0 2.77 -0.0 0.0 0.0 -In 0.0 2.77 2.77 -0.0 0.0 -0.0 -In 2.77 2.77 0.0 0.0 -0.0 -0.0 -P 1.385 1.385 4.155 0.0 -0.0 0.0 -P 4.155 1.385 1.385 0.0 -0.0 0.0 -P 1.385 4.155 1.385 0.0 -0.0 0.0 -P 4.155 4.155 4.155 0.0 -0.0 0.0 -8 -Lattice="5.55 0.0 0.0 0.0 5.55 0.0 0.0 0.0 5.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6392704 stress="147.00085 0.0 0.0 0.0 147.00085 -0.0 0.0 -0.0 147.00085" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.775 0.0 2.775 0.0 0.0 0.0 -In 0.0 2.775 2.775 -0.0 0.0 -0.0 -In 2.775 2.775 0.0 -0.0 -0.0 -0.0 -P 1.3875 1.3875 4.1625 -0.0 0.0 0.0 -P 4.1625 1.3875 1.3875 0.0 0.0 0.0 -P 1.3875 4.1625 1.3875 0.0 0.0 0.0 -P 4.1625 4.1625 4.1625 -0.0 0.0 0.0 -8 -Lattice="5.56 0.0 0.0 0.0 5.56 0.0 0.0 0.0 5.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.72232209 stress="139.73106 0.0 0.0 0.0 139.73106 -0.0 0.0 -0.0 139.73106" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.78 0.0 2.78 0.0 -0.0 0.0 -In 0.0 2.78 2.78 0.0 -0.0 0.0 -In 2.78 2.78 0.0 0.0 0.0 0.0 -P 1.39 1.39 4.17 -0.0 -0.0 -0.0 -P 4.17 1.39 1.39 -0.0 -0.0 -0.0 -P 1.39 4.17 1.39 -0.0 0.0 -0.0 -P 4.17 4.17 4.17 -0.0 0.0 -0.0 -8 -Lattice="5.57 0.0 0.0 0.0 5.57 0.0 0.0 0.0 5.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80157766 stress="132.82534 0.0 0.0 0.0 132.82534 -0.0 0.0 -0.0 132.82534" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.785 0.0 2.785 0.0 0.0 0.0 -In 0.0 2.785 2.785 -0.0 0.0 0.0 -In 2.785 2.785 0.0 -0.0 0.0 -0.0 -P 1.3925 1.3925 4.1775 0.0 -0.0 -0.0 -P 4.1775 1.3925 1.3925 0.0 -0.0 -0.0 -P 1.3925 4.1775 1.3925 0.0 -0.0 -0.0 -P 4.1775 4.1775 4.1775 0.0 -0.0 -0.0 -8 -Lattice="5.58 0.0 0.0 0.0 5.58 0.0 0.0 0.0 5.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87745843 stress="126.23283 -0.0 -0.0 -0.0 126.23283 -0.0 -0.0 -0.0 126.23283" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.79 0.0 2.79 0.0 -0.0 -0.0 -In 0.0 2.79 2.79 -0.0 0.0 -0.0 -In 2.79 2.79 0.0 -0.0 -0.0 0.0 -P 1.395 1.395 4.185 0.0 0.0 -0.0 -P 4.185 1.395 1.395 0.0 0.0 0.0 -P 1.395 4.185 1.395 0.0 0.0 0.0 -P 4.185 4.185 4.185 0.0 0.0 0.0 -8 -Lattice="5.59 0.0 0.0 0.0 5.59 0.0 0.0 0.0 5.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94934999 stress="119.50003 -0.0 -0.0 -0.0 119.50003 -0.0 -0.0 -0.0 119.50003" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.795 0.0 2.795 0.0 -0.0 -0.0 -In 0.0 2.795 2.795 -0.0 0.0 -0.0 -In 2.795 2.795 0.0 0.0 -0.0 -0.0 -P 1.3975 1.3975 4.1925 -0.0 0.0 0.0 -P 4.1925 1.3975 1.3975 0.0 0.0 0.0 -P 1.3975 4.1925 1.3975 -0.0 0.0 0.0 -P 4.1925 4.1925 4.1925 -0.0 0.0 0.0 -8 -Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01765923 stress="112.95419 0.0 -0.0 0.0 112.95419 0.0 -0.0 0.0 112.95419" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.8 0.0 2.8 0.0 0.0 -0.0 -In 0.0 2.8 2.8 -0.0 -0.0 0.0 -In 2.8 2.8 0.0 0.0 -0.0 -0.0 -P 1.4 1.4 4.2 -0.0 0.0 0.0 -P 4.2 1.4 1.4 -0.0 0.0 0.0 -P 1.4 4.2 1.4 -0.0 0.0 0.0 -P 4.2 4.2 4.2 -0.0 0.0 0.0 -8 -Lattice="5.61 0.0 0.0 0.0 5.61 0.0 0.0 0.0 5.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08244214 stress="106.68362 -0.0 0.0 -0.0 106.68362 -0.0 0.0 -0.0 106.68362" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.805 0.0 2.805 0.0 -0.0 0.0 -In 0.0 2.805 2.805 0.0 -0.0 0.0 -In 2.805 2.805 0.0 0.0 -0.0 -0.0 -P 1.4025 1.4025 4.2075 -0.0 0.0 0.0 -P 4.2075 1.4025 1.4025 -0.0 0.0 -0.0 -P 1.4025 4.2075 1.4025 0.0 0.0 -0.0 -P 4.2075 4.2075 4.2075 -0.0 0.0 -0.0 -8 -Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92303918 stress="-70.28373 0.0 0.0 0.0 -70.28373 0.0 0.0 0.0 -70.28373" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.8 0.0 2.8 -0.0 0.0 0.0 -In 0.0 2.8 2.8 -0.0 0.0 -0.0 -In 2.8 2.8 0.0 0.0 -0.0 0.0 -P 2.8 2.8 2.8 -0.0 -0.0 -0.0 -P 2.8 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.8 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.8 0.0 -0.0 -0.0 -8 -Lattice="5.62 0.0 0.0 0.0 5.62 0.0 0.0 0.0 5.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14373382 stress="100.45733 -0.0 -0.0 -0.0 100.45733 0.0 -0.0 0.0 100.45733" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.81 0.0 2.81 0.0 -0.0 0.0 -In 0.0 2.81 2.81 0.0 0.0 0.0 -In 2.81 2.81 0.0 0.0 0.0 0.0 -P 1.405 1.405 4.215 -0.0 0.0 -0.0 -P 4.215 1.405 1.405 -0.0 -0.0 -0.0 -P 1.405 4.215 1.405 -0.0 -0.0 -0.0 -P 4.215 4.215 4.215 -0.0 -0.0 -0.0 -8 -Lattice="5.63 0.0 0.0 0.0 5.63 0.0 0.0 0.0 5.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20162048 stress="94.37677 0.0 0.0 0.0 94.37677 0.0 0.0 0.0 94.37677" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.815 0.0 2.815 0.0 0.0 0.0 -In 0.0 2.815 2.815 0.0 -0.0 0.0 -In 2.815 2.815 0.0 0.0 -0.0 0.0 -P 1.4075 1.4075 4.2225 -0.0 0.0 -0.0 -P 4.2225 1.4075 1.4075 -0.0 0.0 -0.0 -P 1.4075 4.2225 1.4075 -0.0 0.0 -0.0 -P 4.2225 4.2225 4.2225 -0.0 0.0 -0.0 -8 -Lattice="5.64 0.0 0.0 0.0 5.64 0.0 0.0 0.0 5.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25614712 stress="88.55555 0.0 0.0 0.0 88.55555 0.0 0.0 0.0 88.55555" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.82 0.0 2.82 0.0 0.0 0.0 -In 0.0 2.82 2.82 0.0 -0.0 -0.0 -In 2.82 2.82 0.0 0.0 0.0 -0.0 -P 1.41 1.41 4.23 -0.0 -0.0 -0.0 -P 4.23 1.41 1.41 -0.0 0.0 0.0 -P 1.41 4.23 1.41 -0.0 0.0 0.0 -P 4.23 4.23 4.23 -0.0 0.0 0.0 -8 -Lattice="5.65 0.0 0.0 0.0 5.65 0.0 0.0 0.0 5.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.30736293 stress="82.87502 -0.0 0.0 -0.0 82.87502 -0.0 0.0 -0.0 82.87502" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.825 0.0 2.825 -0.0 0.0 -0.0 -In 0.0 2.825 2.825 -0.0 -0.0 -0.0 -In 2.825 2.825 0.0 -0.0 -0.0 -0.0 -P 1.4125 1.4125 4.2375 0.0 0.0 0.0 -P 4.2375 1.4125 1.4125 0.0 -0.0 0.0 -P 1.4125 4.2375 1.4125 0.0 -0.0 0.0 -P 4.2375 4.2375 4.2375 0.0 0.0 0.0 -8 -Lattice="5.66 0.0 0.0 0.0 5.66 0.0 0.0 0.0 5.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35533434 stress="77.04245 0.0 -0.0 0.0 77.04245 0.0 -0.0 0.0 77.04245" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.83 0.0 2.83 0.0 -0.0 -0.0 -In 0.0 2.83 2.83 0.0 -0.0 0.0 -In 2.83 2.83 0.0 0.0 -0.0 0.0 -P 1.415 1.415 4.245 -0.0 0.0 -0.0 -P 4.245 1.415 1.415 -0.0 0.0 -0.0 -P 1.415 4.245 1.415 -0.0 0.0 -0.0 -P 4.245 4.245 4.245 -0.0 0.0 -0.0 -8 -Lattice="5.67 0.0 0.0 0.0 5.67 0.0 0.0 0.0 5.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40014053 stress="71.6131 -0.0 -0.0 -0.0 71.6131 -0.0 -0.0 -0.0 71.6131" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.835 0.0 2.835 0.0 -0.0 0.0 -In 0.0 2.835 2.835 0.0 -0.0 0.0 -In 2.835 2.835 0.0 0.0 0.0 0.0 -P 1.4175 1.4175 4.2525 -0.0 0.0 -0.0 -P 4.2525 1.4175 1.4175 -0.0 0.0 -0.0 -P 1.4175 4.2525 1.4175 -0.0 0.0 -0.0 -P 4.2525 4.2525 4.2525 -0.0 0.0 -0.0 -8 -Lattice="5.68 0.0 0.0 0.0 5.68 0.0 0.0 0.0 5.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44178079 stress="66.00333 0.0 -0.0 0.0 66.00333 0.0 -0.0 0.0 66.00333" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84 0.0 2.84 0.0 -0.0 0.0 -In 0.0 2.84 2.84 0.0 -0.0 0.0 -In 2.84 2.84 0.0 0.0 0.0 0.0 -P 1.42 1.42 4.26 -0.0 0.0 -0.0 -P 4.26 1.42 1.42 -0.0 0.0 -0.0 -P 1.42 4.26 1.42 -0.0 -0.0 -0.0 -P 4.26 4.26 4.26 -0.0 -0.0 -0.0 -8 -Lattice="5.69 0.0 0.0 0.0 5.69 0.0 0.0 0.0 5.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48039501 stress="60.88085 0.0 -0.0 0.0 60.88085 0.0 -0.0 0.0 60.88085" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.845 0.0 2.845 -0.0 0.0 -0.0 -In 0.0 2.845 2.845 -0.0 0.0 -0.0 -In 2.845 2.845 0.0 -0.0 -0.0 -0.0 -P 1.4225 1.4225 4.2675 0.0 -0.0 0.0 -P 4.2675 1.4225 1.4225 0.0 -0.0 0.0 -P 1.4225 4.2675 1.4225 0.0 0.0 0.0 -P 4.2675 4.2675 4.2675 0.0 -0.0 -0.0 -8 -Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51595497 stress="55.54278 0.0 0.0 0.0 55.54278 -0.0 0.0 -0.0 55.54278" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.85 0.0 2.85 -0.0 -0.0 -0.0 -In 0.0 2.85 2.85 -0.0 -0.0 -0.0 -In 2.85 2.85 0.0 -0.0 0.0 -0.0 -P 1.425 1.425 4.275 0.0 -0.0 0.0 -P 4.275 1.425 1.425 0.0 -0.0 0.0 -P 1.425 4.275 1.425 0.0 -0.0 0.0 -P 4.275 4.275 4.275 0.0 0.0 0.0 -8 -Lattice="5.71 0.0 0.0 0.0 5.71 0.0 0.0 0.0 5.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54855587 stress="50.76694 0.0 0.0 0.0 50.76694 0.0 0.0 0.0 50.76694" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.855 0.0 2.855 0.0 0.0 0.0 -In 0.0 2.855 2.855 0.0 0.0 -0.0 -In 2.855 2.855 0.0 -0.0 -0.0 0.0 -P 1.4275 1.4275 4.2825 -0.0 -0.0 -0.0 -P 4.2825 1.4275 1.4275 0.0 -0.0 0.0 -P 1.4275 4.2825 1.4275 0.0 -0.0 0.0 -P 4.2825 4.2825 4.2825 -0.0 -0.0 -0.0 -8 -Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42582461 stress="-95.11024 0.0 0.0 0.0 -95.11024 -0.0 0.0 -0.0 -95.11024" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.85 0.0 2.85 0.0 -0.0 0.0 -In 0.0 2.85 2.85 -0.0 0.0 -0.0 -In 2.85 2.85 0.0 -0.0 -0.0 -0.0 -P 2.85 2.85 2.85 -0.0 0.0 0.0 -P 2.85 0.0 0.0 -0.0 0.0 0.0 -P 0.0 2.85 0.0 -0.0 0.0 0.0 -P 0.0 0.0 2.85 -0.0 0.0 0.0 -8 -Lattice="5.72 0.0 0.0 0.0 5.72 0.0 0.0 0.0 5.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57822204 stress="45.64217 -0.0 -0.0 -0.0 45.64217 0.0 -0.0 0.0 45.64217" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.86 0.0 2.86 0.0 -0.0 0.0 -In 0.0 2.86 2.86 0.0 -0.0 0.0 -In 2.86 2.86 0.0 0.0 0.0 0.0 -P 1.43 1.43 4.29 -0.0 -0.0 -0.0 -P 4.29 1.43 1.43 -0.0 -0.0 -0.0 -P 1.43 4.29 1.43 -0.0 0.0 -0.0 -P 4.29 4.29 4.29 -0.0 -0.0 -0.0 -8 -Lattice="5.73 0.0 0.0 0.0 5.73 0.0 0.0 0.0 5.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60507996 stress="40.95518 -0.0 -0.0 -0.0 40.95518 -0.0 -0.0 -0.0 40.95518" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.865 0.0 2.865 -0.0 0.0 -0.0 -In 0.0 2.865 2.865 -0.0 0.0 0.0 -In 2.865 2.865 0.0 0.0 -0.0 0.0 -P 1.4325 1.4325 4.2975 -0.0 0.0 0.0 -P 4.2975 1.4325 1.4325 0.0 -0.0 0.0 -P 1.4325 4.2975 1.4325 0.0 -0.0 0.0 -P 4.2975 4.2975 4.2975 0.0 0.0 -0.0 -8 -Lattice="5.74 0.0 0.0 0.0 5.74 0.0 0.0 0.0 5.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62911702 stress="36.25494 0.0 -0.0 0.0 36.25494 -0.0 -0.0 -0.0 36.25494" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.87 0.0 2.87 -0.0 -0.0 0.0 -In 0.0 2.87 2.87 0.0 -0.0 0.0 -In 2.87 2.87 0.0 -0.0 0.0 -0.0 -P 1.435 1.435 4.305 0.0 0.0 0.0 -P 4.305 1.435 1.435 0.0 -0.0 0.0 -P 1.435 4.305 1.435 0.0 0.0 0.0 -P 4.305 4.305 4.305 0.0 -0.0 0.0 -8 -Lattice="5.75 0.0 0.0 0.0 5.75 0.0 0.0 0.0 5.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65037737 stress="31.76616 0.0 -0.0 0.0 31.76616 0.0 -0.0 0.0 31.76616" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.875 0.0 2.875 0.0 0.0 0.0 -In 0.0 2.875 2.875 0.0 -0.0 0.0 -In 2.875 2.875 0.0 -0.0 -0.0 -0.0 -P 1.4375 1.4375 4.3125 -0.0 0.0 -0.0 -P 4.3125 1.4375 1.4375 -0.0 0.0 -0.0 -P 1.4375 4.3125 1.4375 -0.0 0.0 -0.0 -P 4.3125 4.3125 4.3125 -0.0 0.0 -0.0 -8 -Lattice="5.76 0.0 0.0 0.0 5.76 0.0 0.0 0.0 5.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.66895988 stress="27.42813 0.0 0.0 0.0 27.42813 0.0 0.0 0.0 27.42813" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.88 0.0 2.88 0.0 -0.0 -0.0 -In 0.0 2.88 2.88 -0.0 0.0 0.0 -In 2.88 2.88 0.0 -0.0 -0.0 0.0 -P 1.44 1.44 4.32 0.0 0.0 0.0 -P 4.32 1.44 1.44 0.0 0.0 0.0 -P 1.44 4.32 1.44 -0.0 0.0 0.0 -P 4.32 4.32 4.32 0.0 0.0 -0.0 -8 -Lattice="5.77 0.0 0.0 0.0 5.77 0.0 0.0 0.0 5.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68491445 stress="23.17303 0.0 -0.0 0.0 23.17303 -0.0 -0.0 -0.0 23.17303" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.885 0.0 2.885 -0.0 -0.0 -0.0 -In 0.0 2.885 2.885 0.0 -0.0 0.0 -In 2.885 2.885 0.0 -0.0 0.0 -0.0 -P 1.4425 1.4425 4.3275 0.0 0.0 0.0 -P 4.3275 1.4425 1.4425 0.0 0.0 0.0 -P 1.4425 4.3275 1.4425 0.0 0.0 0.0 -P 4.3275 4.3275 4.3275 0.0 0.0 0.0 -8 -Lattice="5.78 0.0 0.0 0.0 5.78 0.0 0.0 0.0 5.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69826028 stress="18.97893 0.0 0.0 0.0 18.97893 0.0 0.0 0.0 18.97893" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.89 0.0 2.89 0.0 -0.0 0.0 -In 0.0 2.89 2.89 -0.0 -0.0 0.0 -In 2.89 2.89 0.0 -0.0 0.0 0.0 -P 1.445 1.445 4.335 0.0 0.0 -0.0 -P 4.335 1.445 1.445 -0.0 -0.0 -0.0 -P 1.445 4.335 1.445 -0.0 0.0 -0.0 -P 4.335 4.335 4.335 -0.0 0.0 -0.0 -8 -Lattice="5.79 0.0 0.0 0.0 5.79 0.0 0.0 0.0 5.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70903762 stress="14.88043 0.0 0.0 0.0 14.88043 0.0 0.0 0.0 14.88043" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.895 0.0 2.895 -0.0 0.0 0.0 -In 0.0 2.895 2.895 0.0 -0.0 0.0 -In 2.895 2.895 0.0 0.0 0.0 -0.0 -P 1.4475 1.4475 4.3425 -0.0 -0.0 -0.0 -P 4.3425 1.4475 1.4475 0.0 -0.0 0.0 -P 1.4475 4.3425 1.4475 -0.0 -0.0 -0.0 -P 4.3425 4.3425 4.3425 -0.0 -0.0 -0.0 -8 -Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71735037 stress="11.02646 0.0 0.0 0.0 11.02646 -0.0 0.0 -0.0 11.02646" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.9 0.0 2.9 0.0 0.0 0.0 -In 0.0 2.9 2.9 0.0 -0.0 0.0 -In 2.9 2.9 0.0 0.0 -0.0 0.0 -P 1.45 1.45 4.35 -0.0 0.0 -0.0 -P 4.35 1.45 1.45 -0.0 0.0 -0.0 -P 1.45 4.35 1.45 -0.0 -0.0 -0.0 -P 4.35 4.35 4.35 -0.0 -0.0 -0.0 -8 -Lattice="5.81 0.0 0.0 0.0 5.81 0.0 0.0 0.0 5.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72316577 stress="6.81629 0.0 0.0 0.0 6.81629 -0.0 0.0 -0.0 6.81629" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.905 0.0 2.905 -0.0 0.0 -0.0 -In 0.0 2.905 2.905 0.0 0.0 -0.0 -In 2.905 2.905 0.0 -0.0 -0.0 -0.0 -P 1.4525 1.4525 4.3575 0.0 0.0 0.0 -P 4.3575 1.4525 1.4525 0.0 -0.0 0.0 -P 1.4525 4.3575 1.4525 0.0 0.0 0.0 -P 4.3575 4.3575 4.3575 0.0 -0.0 0.0 -8 -Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.78277343 stress="-112.01265 -0.0 -0.0 -0.0 -112.01265 0.0 -0.0 0.0 -112.01265" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.9 0.0 2.9 -0.0 0.0 0.0 -In 0.0 2.9 2.9 -0.0 -0.0 -0.0 -In 2.9 2.9 0.0 0.0 0.0 0.0 -P 2.9 2.9 2.9 -0.0 -0.0 -0.0 -P 2.9 0.0 0.0 -0.0 0.0 -0.0 -P 0.0 2.9 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.9 -0.0 0.0 -0.0 -8 -Lattice="5.82 0.0 0.0 0.0 5.82 0.0 0.0 0.0 5.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72661844 stress="3.29639 -0.0 -0.0 -0.0 3.29639 0.0 -0.0 0.0 3.29639" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.91 0.0 2.91 -0.0 0.0 0.0 -In 0.0 2.91 2.91 -0.0 0.0 -0.0 -In 2.91 2.91 0.0 0.0 -0.0 0.0 -P 1.455 1.455 4.365 0.0 -0.0 -0.0 -P 4.365 1.455 1.455 0.0 -0.0 -0.0 -P 1.455 4.365 1.455 0.0 -0.0 -0.0 -P 4.365 4.365 4.365 0.0 -0.0 -0.0 -8 -Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.915 0.0 2.915 -0.0 -0.0 0.0 -In 0.0 2.915 2.915 -0.0 0.0 -0.0 -In 2.915 2.915 0.0 -0.0 0.0 0.0 -P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 -P 4.3725 1.4575 1.4575 0.0 0.0 0.0 -P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 -P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 -8 -Lattice="5.84 0.0 0.0 0.0 5.84 0.0 0.0 0.0 5.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72640441 stress="-4.17228 0.0 -0.0 0.0 -4.17228 -0.0 -0.0 -0.0 -4.17228" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.92 0.0 2.92 0.0 -0.0 0.0 -In 0.0 2.92 2.92 -0.0 -0.0 -0.0 -In 2.92 2.92 0.0 -0.0 0.0 -0.0 -P 1.46 1.46 4.38 0.0 -0.0 0.0 -P 4.38 1.46 1.46 0.0 -0.0 -0.0 -P 1.46 4.38 1.46 0.0 -0.0 -0.0 -P 4.38 4.38 4.38 0.0 0.0 0.0 -8 -Lattice="5.85 0.0 0.0 0.0 5.85 0.0 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72284809 stress="-7.84724 -0.0 0.0 -0.0 -7.84724 -0.0 0.0 -0.0 -7.84724" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.925 0.0 2.925 -0.0 -0.0 -0.0 -In 0.0 2.925 2.925 -0.0 -0.0 -0.0 -In 2.925 2.925 0.0 -0.0 0.0 -0.0 -P 1.4625 1.4625 4.3875 0.0 0.0 0.0 -P 4.3875 1.4625 1.4625 0.0 0.0 0.0 -P 1.4625 4.3875 1.4625 0.0 0.0 0.0 -P 4.3875 4.3875 4.3875 -0.0 0.0 0.0 -8 -Lattice="5.86 0.0 0.0 0.0 5.86 0.0 0.0 0.0 5.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71708504 stress="-10.88783 -0.0 0.0 -0.0 -10.88783 0.0 0.0 0.0 -10.88783" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.93 0.0 2.93 0.0 -0.0 -0.0 -In 0.0 2.93 2.93 0.0 -0.0 0.0 -In 2.93 2.93 0.0 0.0 -0.0 0.0 -P 1.465 1.465 4.395 0.0 0.0 0.0 -P 4.395 1.465 1.465 -0.0 -0.0 -0.0 -P 1.465 4.395 1.465 -0.0 0.0 -0.0 -P 4.395 4.395 4.395 -0.0 0.0 -0.0 -8 -Lattice="5.87 0.0 0.0 0.0 5.87 0.0 0.0 0.0 5.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70909826 stress="-14.32203 0.0 -0.0 0.0 -14.32203 0.0 -0.0 0.0 -14.32203" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.935 0.0 2.935 -0.0 0.0 -0.0 -In 0.0 2.935 2.935 -0.0 0.0 -0.0 -In 2.935 2.935 0.0 0.0 -0.0 -0.0 -P 1.4675 1.4675 4.4025 -0.0 0.0 -0.0 -P 4.4025 1.4675 1.4675 -0.0 -0.0 0.0 -P 1.4675 4.4025 1.4675 0.0 -0.0 -0.0 -P 4.4025 4.4025 4.4025 -0.0 -0.0 -0.0 -8 -Lattice="5.88 0.0 0.0 0.0 5.88 0.0 0.0 0.0 5.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69896441 stress="-17.54252 0.0 0.0 0.0 -17.54252 0.0 0.0 0.0 -17.54252" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.94 0.0 2.94 0.0 0.0 -0.0 -In 0.0 2.94 2.94 0.0 0.0 0.0 -In 2.94 2.94 0.0 0.0 0.0 0.0 -P 1.47 1.47 4.41 -0.0 -0.0 0.0 -P 4.41 1.47 1.47 -0.0 -0.0 -0.0 -P 1.47 4.41 1.47 -0.0 0.0 -0.0 -P 4.41 4.41 4.41 0.0 0.0 0.0 -8 -Lattice="5.89 0.0 0.0 0.0 5.89 0.0 0.0 0.0 5.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68669915 stress="-20.60548 -0.0 -0.0 -0.0 -20.60548 -0.0 -0.0 -0.0 -20.60548" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.945 0.0 2.945 -0.0 -0.0 -0.0 -In 0.0 2.945 2.945 0.0 -0.0 0.0 -In 2.945 2.945 0.0 0.0 0.0 0.0 -P 1.4725 1.4725 4.4175 -0.0 -0.0 -0.0 -P 4.4175 1.4725 1.4725 -0.0 0.0 -0.0 -P 1.4725 4.4175 1.4725 -0.0 0.0 -0.0 -P 4.4175 4.4175 4.4175 -0.0 -0.0 -0.0 -8 -Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67236985 stress="-23.78197 0.0 0.0 0.0 -23.78197 -0.0 0.0 -0.0 -23.78197" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95 0.0 2.95 0.0 0.0 -0.0 -In 0.0 2.95 2.95 0.0 -0.0 0.0 -In 2.95 2.95 0.0 0.0 -0.0 0.0 -P 1.475 1.475 4.425 -0.0 0.0 -0.0 -P 4.425 1.475 1.475 -0.0 0.0 -0.0 -P 1.475 4.425 1.475 -0.0 0.0 -0.0 -P 4.425 4.425 4.425 -0.0 0.0 -0.0 -8 -Lattice="5.91 0.0 0.0 0.0 5.91 0.0 0.0 0.0 5.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65601166 stress="-27.34384 -0.0 -0.0 -0.0 -27.34384 0.0 -0.0 0.0 -27.34384" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.955 0.0 2.955 -0.0 0.0 -0.0 -In 0.0 2.955 2.955 -0.0 0.0 -0.0 -In 2.955 2.955 0.0 -0.0 0.0 -0.0 -P 1.4775 1.4775 4.4325 0.0 -0.0 0.0 -P 4.4325 1.4775 1.4775 0.0 -0.0 0.0 -P 1.4775 4.4325 1.4775 0.0 -0.0 0.0 -P 4.4325 4.4325 4.4325 0.0 -0.0 0.0 -8 -Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.02683676 stress="-123.2122 -0.0 0.0 -0.0 -123.2122 0.0 0.0 0.0 -123.2122" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.95 0.0 2.95 0.0 0.0 0.0 -In 0.0 2.95 2.95 0.0 -0.0 -0.0 -In 2.95 2.95 0.0 -0.0 0.0 -0.0 -P 2.95 2.95 2.95 0.0 -0.0 -0.0 -P 2.95 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.95 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.95 0.0 -0.0 0.0 -8 -Lattice="5.92 0.0 0.0 0.0 5.92 0.0 0.0 0.0 5.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.63763952 stress="-29.88084 0.0 -0.0 0.0 -29.88084 -0.0 -0.0 -0.0 -29.88084" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.96 0.0 2.96 -0.0 0.0 0.0 -In 0.0 2.96 2.96 -0.0 -0.0 -0.0 -In 2.96 2.96 0.0 0.0 0.0 -0.0 -P 1.48 1.48 4.44 0.0 0.0 -0.0 -P 4.44 1.48 1.48 0.0 0.0 0.0 -P 1.48 4.44 1.48 0.0 0.0 -0.0 -P 4.44 4.44 4.44 -0.0 -0.0 0.0 -8 -Lattice="5.93 0.0 0.0 0.0 5.93 0.0 0.0 0.0 5.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.61729887 stress="-32.69003 -0.0 -0.0 -0.0 -32.69003 0.0 -0.0 0.0 -32.69003" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.965 0.0 2.965 0.0 -0.0 -0.0 -In 0.0 2.965 2.965 -0.0 -0.0 0.0 -In 2.965 2.965 0.0 -0.0 -0.0 -0.0 -P 1.4825 1.4825 4.4475 0.0 0.0 -0.0 -P 4.4475 1.4825 1.4825 0.0 0.0 0.0 -P 1.4825 4.4475 1.4825 0.0 0.0 0.0 -P 4.4475 4.4475 4.4475 0.0 0.0 -0.0 -8 -Lattice="5.94 0.0 0.0 0.0 5.94 0.0 0.0 0.0 5.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.59504202 stress="-35.48654 0.0 0.0 0.0 -35.48654 0.0 0.0 0.0 -35.48654" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.97 0.0 2.97 -0.0 -0.0 -0.0 -In 0.0 2.97 2.97 0.0 -0.0 -0.0 -In 2.97 2.97 0.0 -0.0 -0.0 0.0 -P 1.485 1.485 4.455 -0.0 0.0 0.0 -P 4.455 1.485 1.485 0.0 -0.0 0.0 -P 1.485 4.455 1.485 0.0 -0.0 0.0 -P 4.455 4.455 4.455 0.0 0.0 0.0 -8 -Lattice="5.95 0.0 0.0 0.0 5.95 0.0 0.0 0.0 5.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57091757 stress="-38.17386 0.0 -0.0 0.0 -38.17386 0.0 -0.0 0.0 -38.17386" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.975 0.0 2.975 -0.0 0.0 -0.0 -In 0.0 2.975 2.975 -0.0 0.0 -0.0 -In 2.975 2.975 0.0 0.0 -0.0 -0.0 -P 1.4875 1.4875 4.4625 0.0 -0.0 0.0 -P 4.4625 1.4875 1.4875 0.0 -0.0 0.0 -P 1.4875 4.4625 1.4875 0.0 -0.0 0.0 -P 4.4625 4.4625 4.4625 0.0 -0.0 0.0 -8 -Lattice="5.96 0.0 0.0 0.0 5.96 0.0 0.0 0.0 5.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54483207 stress="-40.88943 0.0 0.0 0.0 -40.88943 -0.0 0.0 -0.0 -40.88943" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.98 0.0 2.98 -0.0 0.0 0.0 -In 0.0 2.98 2.98 -0.0 -0.0 -0.0 -In 2.98 2.98 0.0 0.0 -0.0 -0.0 -P 1.49 1.49 4.47 0.0 0.0 0.0 -P 4.47 1.49 1.49 0.0 0.0 0.0 -P 1.49 4.47 1.49 0.0 0.0 0.0 -P 4.47 4.47 4.47 0.0 0.0 0.0 -8 -Lattice="5.97 0.0 0.0 0.0 5.97 0.0 0.0 0.0 5.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51692278 stress="-43.35918 0.0 0.0 0.0 -43.35918 0.0 0.0 0.0 -43.35918" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.985 0.0 2.985 0.0 -0.0 0.0 -In 0.0 2.985 2.985 -0.0 0.0 0.0 -In 2.985 2.985 0.0 0.0 -0.0 0.0 -P 1.4925 1.4925 4.4775 -0.0 0.0 -0.0 -P 4.4775 1.4925 1.4925 -0.0 0.0 -0.0 -P 1.4925 4.4775 1.4925 -0.0 0.0 -0.0 -P 4.4775 4.4775 4.4775 -0.0 0.0 -0.0 -8 -Lattice="5.98 0.0 0.0 0.0 5.98 0.0 0.0 0.0 5.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48723722 stress="-46.39352 0.0 0.0 0.0 -46.39352 -0.0 0.0 -0.0 -46.39352" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.99 0.0 2.99 -0.0 0.0 -0.0 -In 0.0 2.99 2.99 0.0 0.0 -0.0 -In 2.99 2.99 0.0 -0.0 -0.0 0.0 -P 1.495 1.495 4.485 0.0 -0.0 0.0 -P 4.485 1.495 1.495 -0.0 -0.0 0.0 -P 1.495 4.485 1.495 0.0 -0.0 0.0 -P 4.485 4.485 4.485 0.0 -0.0 0.0 -8 -Lattice="5.99 0.0 0.0 0.0 5.99 0.0 0.0 0.0 5.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.45580608 stress="-48.15937 0.0 0.0 0.0 -48.15937 0.0 0.0 0.0 -48.15937" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.995 0.0 2.995 -0.0 0.0 -0.0 -In 0.0 2.995 2.995 -0.0 -0.0 0.0 -In 2.995 2.995 0.0 -0.0 0.0 0.0 -P 1.4975 1.4975 4.4925 0.0 -0.0 0.0 -P 4.4925 1.4975 1.4975 0.0 -0.0 0.0 -P 1.4975 4.4925 1.4975 0.0 -0.0 0.0 -P 4.4925 4.4925 4.4925 0.0 -0.0 0.0 -8 -Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.422684 stress="-51.00136 -0.0 -0.0 -0.0 -51.00136 0.0 -0.0 0.0 -51.00136" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.0 0.0 3.0 -0.0 -0.0 -0.0 -In 0.0 3.0 3.0 -0.0 0.0 -0.0 -In 3.0 3.0 0.0 -0.0 -0.0 -0.0 -P 1.5 1.5 4.5 0.0 -0.0 0.0 -P 4.5 1.5 1.5 0.0 -0.0 0.0 -P 1.5 4.5 1.5 0.0 -0.0 0.0 -P 4.5 4.5 4.5 0.0 -0.0 0.0 -8 -Lattice="6.01 0.0 0.0 0.0 6.01 0.0 0.0 0.0 6.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38786893 stress="-52.88638 -0.0 0.0 -0.0 -52.88638 -0.0 0.0 -0.0 -52.88638" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.005 0.0 3.005 -0.0 -0.0 -0.0 -In 0.0 3.005 3.005 0.0 -0.0 -0.0 -In 3.005 3.005 0.0 0.0 0.0 -0.0 -P 1.5025 1.5025 4.5075 0.0 0.0 0.0 -P 4.5075 1.5025 1.5025 0.0 0.0 0.0 -P 1.5025 4.5075 1.5025 -0.0 0.0 0.0 -P 4.5075 4.5075 4.5075 0.0 0.0 0.0 -8 -Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18453509 stress="-130.45474 0.0 0.0 0.0 -130.45474 -0.0 0.0 -0.0 -130.45474" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.0 0.0 3.0 -0.0 0.0 0.0 -In 0.0 3.0 3.0 -0.0 -0.0 -0.0 -In 3.0 3.0 0.0 -0.0 -0.0 -0.0 -P 3.0 3.0 3.0 0.0 0.0 0.0 -P 3.0 0.0 0.0 0.0 0.0 0.0 -P 0.0 3.0 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.0 0.0 0.0 0.0 -8 -Lattice="6.02 0.0 0.0 0.0 6.02 0.0 0.0 0.0 6.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35142959 stress="-55.14783 0.0 0.0 0.0 -55.14783 0.0 0.0 0.0 -55.14783" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.01 0.0 3.01 -0.0 0.0 -0.0 -In 0.0 3.01 3.01 -0.0 0.0 0.0 -In 3.01 3.01 0.0 -0.0 -0.0 -0.0 -P 1.505 1.505 4.515 -0.0 0.0 -0.0 -P 4.515 1.505 1.505 -0.0 0.0 0.0 -P 1.505 4.515 1.505 -0.0 0.0 0.0 -P 4.515 4.515 4.515 -0.0 0.0 -0.0 -8 -Lattice="6.03 0.0 0.0 0.0 6.03 0.0 0.0 0.0 6.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.31340288 stress="-57.88862 -0.0 0.0 -0.0 -57.88862 -0.0 0.0 -0.0 -57.88862" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.015 0.0 3.015 -0.0 0.0 -0.0 -In 0.0 3.015 3.015 -0.0 0.0 -0.0 -In 3.015 3.015 0.0 -0.0 -0.0 -0.0 -P 1.5075 1.5075 4.5225 0.0 -0.0 0.0 -P 4.5225 1.5075 1.5075 0.0 -0.0 0.0 -P 1.5075 4.5225 1.5075 0.0 -0.0 0.0 -P 4.5225 4.5225 4.5225 0.0 -0.0 0.0 -8 -Lattice="6.04 0.0 0.0 0.0 6.04 0.0 0.0 0.0 6.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27379064 stress="-59.53066 -0.0 -0.0 -0.0 -59.53066 -0.0 -0.0 -0.0 -59.53066" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.02 0.0 3.02 -0.0 -0.0 -0.0 -In 0.0 3.02 3.02 -0.0 -0.0 0.0 -In 3.02 3.02 0.0 -0.0 0.0 0.0 -P 1.51 1.51 4.53 0.0 -0.0 0.0 -P 4.53 1.51 1.51 0.0 -0.0 0.0 -P 1.51 4.53 1.51 0.0 -0.0 0.0 -P 4.53 4.53 4.53 0.0 -0.0 0.0 -8 -Lattice="6.05 0.0 0.0 0.0 6.05 0.0 0.0 0.0 6.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2326318 stress="-61.84885 0.0 0.0 0.0 -61.84885 -0.0 0.0 -0.0 -61.84885" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.025 0.0 3.025 0.0 0.0 -0.0 -In 0.0 3.025 3.025 0.0 0.0 -0.0 -In 3.025 3.025 0.0 -0.0 -0.0 -0.0 -P 1.5125 1.5125 4.5375 0.0 0.0 0.0 -P 4.5375 1.5125 1.5125 0.0 0.0 0.0 -P 1.5125 4.5375 1.5125 0.0 0.0 0.0 -P 4.5375 4.5375 4.5375 0.0 0.0 0.0 -8 -Lattice="6.06 0.0 0.0 0.0 6.06 0.0 0.0 0.0 6.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18997547 stress="-63.55605 0.0 0.0 0.0 -63.55605 0.0 0.0 0.0 -63.55605" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.03 0.0 3.03 0.0 0.0 -0.0 -In 0.0 3.03 3.03 -0.0 0.0 -0.0 -In 3.03 3.03 0.0 -0.0 0.0 0.0 -P 1.515 1.515 4.545 0.0 -0.0 0.0 -P 4.545 1.515 1.515 0.0 0.0 0.0 -P 1.515 4.545 1.515 0.0 -0.0 0.0 -P 4.545 4.545 4.545 0.0 -0.0 0.0 -8 -Lattice="6.07 0.0 0.0 0.0 6.07 0.0 0.0 0.0 6.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14582587 stress="-65.46398 0.0 0.0 0.0 -65.46398 0.0 0.0 0.0 -65.46398" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.035 0.0 3.035 0.0 -0.0 0.0 -In 0.0 3.035 3.035 0.0 -0.0 0.0 -In 3.035 3.035 0.0 0.0 0.0 0.0 -P 1.5175 1.5175 4.5525 -0.0 -0.0 -0.0 -P 4.5525 1.5175 1.5175 -0.0 -0.0 -0.0 -P 1.5175 4.5525 1.5175 -0.0 -0.0 -0.0 -P 4.5525 4.5525 4.5525 -0.0 -0.0 -0.0 -8 -Lattice="6.08 0.0 0.0 0.0 6.08 0.0 0.0 0.0 6.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10025273 stress="-66.62086 0.0 -0.0 0.0 -66.62086 0.0 -0.0 0.0 -66.62086" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.04 0.0 3.04 0.0 -0.0 0.0 -In 0.0 3.04 3.04 -0.0 -0.0 -0.0 -In 3.04 3.04 0.0 -0.0 0.0 0.0 -P 1.52 1.52 4.56 0.0 -0.0 0.0 -P 4.56 1.52 1.52 0.0 -0.0 0.0 -P 1.52 4.56 1.52 0.0 -0.0 0.0 -P 4.56 4.56 4.56 0.0 0.0 0.0 -8 -Lattice="6.09 0.0 0.0 0.0 6.09 0.0 0.0 0.0 6.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05325723 stress="-68.72049 0.0 0.0 0.0 -68.72049 0.0 0.0 0.0 -68.72049" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.045 0.0 3.045 0.0 -0.0 0.0 -In 0.0 3.045 3.045 0.0 -0.0 0.0 -In 3.045 3.045 0.0 0.0 -0.0 -0.0 -P 1.5225 1.5225 4.5675 -0.0 0.0 -0.0 -P 4.5675 1.5225 1.5225 -0.0 0.0 -0.0 -P 1.5225 4.5675 1.5225 -0.0 0.0 -0.0 -P 4.5675 4.5675 4.5675 -0.0 0.0 -0.0 -8 -Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00487503 stress="-70.47275 0.0 0.0 0.0 -70.47275 0.0 0.0 0.0 -70.47275" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.05 0.0 3.05 -0.0 0.0 -0.0 -In 0.0 3.05 3.05 -0.0 0.0 -0.0 -In 3.05 3.05 0.0 -0.0 0.0 -0.0 -P 1.525 1.525 4.575 0.0 -0.0 0.0 -P 4.575 1.525 1.525 0.0 -0.0 0.0 -P 1.525 4.575 1.525 0.0 -0.0 0.0 -P 4.575 4.575 4.575 0.0 -0.0 0.0 -8 -Lattice="6.11 0.0 0.0 0.0 6.11 0.0 0.0 0.0 6.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95513783 stress="-72.22771 0.0 -0.0 0.0 -72.22771 0.0 -0.0 0.0 -72.22771" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.055 0.0 3.055 -0.0 -0.0 0.0 -In 0.0 3.055 3.055 0.0 0.0 0.0 -In 3.055 3.055 0.0 0.0 0.0 0.0 -P 1.5275 1.5275 4.5825 -0.0 -0.0 -0.0 -P 4.5825 1.5275 1.5275 -0.0 -0.0 -0.0 -P 1.5275 4.5825 1.5275 -0.0 -0.0 -0.0 -P 4.5825 4.5825 4.5825 -0.0 -0.0 -0.0 -8 -Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.27865849 stress="-133.66979 0.0 0.0 0.0 -133.66979 -0.0 0.0 -0.0 -133.66979" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.05 0.0 3.05 0.0 -0.0 -0.0 -In 0.0 3.05 3.05 0.0 -0.0 -0.0 -In 3.05 3.05 0.0 -0.0 0.0 0.0 -P 3.05 3.05 3.05 0.0 -0.0 0.0 -P 3.05 0.0 0.0 0.0 -0.0 0.0 -P 0.0 3.05 0.0 0.0 -0.0 0.0 -P 0.0 0.0 3.05 0.0 -0.0 0.0 -8 -Lattice="6.12 0.0 0.0 0.0 6.12 0.0 0.0 0.0 6.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.90408137 stress="-73.90545 -0.0 -0.0 -0.0 -73.90545 -0.0 -0.0 -0.0 -73.90545" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.06 0.0 3.06 0.0 0.0 -0.0 -In 0.0 3.06 3.06 -0.0 0.0 -0.0 -In 3.06 3.06 0.0 -0.0 -0.0 -0.0 -P 1.53 1.53 4.59 0.0 0.0 0.0 -P 4.59 1.53 1.53 0.0 0.0 0.0 -P 1.53 4.59 1.53 0.0 0.0 0.0 -P 4.59 4.59 4.59 0.0 0.0 0.0 -8 -Lattice="6.13 0.0 0.0 0.0 6.13 0.0 0.0 0.0 6.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85171281 stress="-74.9691 0.0 0.0 0.0 -74.9691 -0.0 0.0 -0.0 -74.9691" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.065 0.0 3.065 -0.0 0.0 0.0 -In 0.0 3.065 3.065 -0.0 0.0 -0.0 -In 3.065 3.065 0.0 0.0 0.0 -0.0 -P 1.5325 1.5325 4.5975 -0.0 -0.0 0.0 -P 4.5975 1.5325 1.5325 -0.0 -0.0 0.0 -P 1.5325 4.5975 1.5325 -0.0 -0.0 0.0 -P 4.5975 4.5975 4.5975 -0.0 -0.0 0.0 -8 -Lattice="6.14 0.0 0.0 0.0 6.14 0.0 0.0 0.0 6.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.79810848 stress="-77.17066 0.0 0.0 0.0 -77.17066 0.0 0.0 0.0 -77.17066" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.07 0.0 3.07 0.0 -0.0 -0.0 -In 0.0 3.07 3.07 -0.0 0.0 -0.0 -In 3.07 3.07 0.0 0.0 0.0 -0.0 -P 1.535 1.535 4.605 -0.0 -0.0 0.0 -P 4.605 1.535 1.535 0.0 -0.0 0.0 -P 1.535 4.605 1.535 0.0 -0.0 0.0 -P 4.605 4.605 4.605 -0.0 0.0 0.0 -8 -Lattice="6.15 0.0 0.0 0.0 6.15 0.0 0.0 0.0 6.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74324741 stress="-78.88999 0.0 0.0 0.0 -78.88999 -0.0 0.0 -0.0 -78.88999" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.075 0.0 3.075 0.0 0.0 0.0 -In 0.0 3.075 3.075 -0.0 0.0 0.0 -In 3.075 3.075 0.0 -0.0 0.0 -0.0 -P 1.5375 1.5375 4.6125 0.0 -0.0 -0.0 -P 4.6125 1.5375 1.5375 0.0 -0.0 0.0 -P 1.5375 4.6125 1.5375 0.0 -0.0 -0.0 -P 4.6125 4.6125 4.6125 0.0 -0.0 0.0 -8 -Lattice="6.16 0.0 0.0 0.0 6.16 0.0 0.0 0.0 6.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.68719388 stress="-80.21061 0.0 0.0 0.0 -80.21061 -0.0 0.0 -0.0 -80.21061" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.08 0.0 3.08 0.0 -0.0 0.0 -In 0.0 3.08 3.08 0.0 0.0 0.0 -In 3.08 3.08 0.0 -0.0 -0.0 0.0 -P 1.54 1.54 4.62 -0.0 -0.0 -0.0 -P 4.62 1.54 1.54 -0.0 -0.0 -0.0 -P 1.54 4.62 1.54 -0.0 -0.0 -0.0 -P 4.62 4.62 4.62 -0.0 -0.0 -0.0 -8 -Lattice="6.17 0.0 0.0 0.0 6.17 0.0 0.0 0.0 6.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.62994505 stress="-81.37498 -0.0 0.0 -0.0 -81.37498 -0.0 0.0 -0.0 -81.37498" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.085 0.0 3.085 -0.0 -0.0 0.0 -In 0.0 3.085 3.085 0.0 0.0 0.0 -In 3.085 3.085 0.0 0.0 0.0 0.0 -P 1.5425 1.5425 4.6275 -0.0 0.0 -0.0 -P 4.6275 1.5425 1.5425 -0.0 -0.0 -0.0 -P 1.5425 4.6275 1.5425 -0.0 -0.0 -0.0 -P 4.6275 4.6275 4.6275 -0.0 -0.0 -0.0 -8 -Lattice="6.18 0.0 0.0 0.0 6.18 0.0 0.0 0.0 6.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.57155158 stress="-82.87519 -0.0 0.0 -0.0 -82.87519 -0.0 0.0 -0.0 -82.87519" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.09 0.0 3.09 -0.0 0.0 -0.0 -In 0.0 3.09 3.09 -0.0 -0.0 -0.0 -In 3.09 3.09 0.0 -0.0 -0.0 -0.0 -P 1.545 1.545 4.635 0.0 0.0 0.0 -P 4.635 1.545 1.545 0.0 0.0 0.0 -P 1.545 4.635 1.545 0.0 0.0 0.0 -P 4.635 4.635 4.635 0.0 0.0 0.0 -8 -Lattice="6.19 0.0 0.0 0.0 6.19 0.0 0.0 0.0 6.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.51201295 stress="-83.98384 0.0 -0.0 0.0 -83.98384 0.0 -0.0 0.0 -83.98384" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.095 0.0 3.095 -0.0 -0.0 0.0 -In 0.0 3.095 3.095 0.0 -0.0 0.0 -In 3.095 3.095 0.0 0.0 -0.0 -0.0 -P 1.5475 1.5475 4.6425 -0.0 0.0 -0.0 -P 4.6425 1.5475 1.5475 -0.0 0.0 -0.0 -P 1.5475 4.6425 1.5475 -0.0 0.0 -0.0 -P 4.6425 4.6425 4.6425 -0.0 0.0 0.0 -8 -Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45137883 stress="-85.18741 0.0 -0.0 0.0 -85.18741 0.0 -0.0 0.0 -85.18741" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.1 0.0 3.1 0.0 0.0 -0.0 -In 0.0 3.1 3.1 -0.0 0.0 -0.0 -In 3.1 3.1 0.0 -0.0 -0.0 -0.0 -P 1.55 1.55 4.65 -0.0 0.0 0.0 -P 4.65 1.55 1.55 -0.0 0.0 0.0 -P 1.55 4.65 1.55 -0.0 0.0 -0.0 -P 4.65 4.65 4.65 -0.0 0.0 0.0 -8 -Lattice="6.21 0.0 0.0 0.0 6.21 0.0 0.0 0.0 6.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.38964471 stress="-86.43571 -0.0 0.0 -0.0 -86.43571 -0.0 0.0 -0.0 -86.43571" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.105 0.0 3.105 0.0 0.0 0.0 -In 0.0 3.105 3.105 0.0 0.0 -0.0 -In 3.105 3.105 0.0 -0.0 0.0 -0.0 -P 1.5525 1.5525 4.6575 0.0 0.0 0.0 -P 4.6575 1.5525 1.5525 -0.0 0.0 0.0 -P 1.5525 4.6575 1.5525 -0.0 -0.0 0.0 -P 4.6575 4.6575 4.6575 0.0 -0.0 0.0 -8 -Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.32877917 stress="-134.05264 0.0 -0.0 0.0 -134.05264 0.0 -0.0 0.0 -134.05264" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.1 0.0 3.1 -0.0 0.0 -0.0 -In 0.0 3.1 3.1 0.0 -0.0 0.0 -In 3.1 3.1 0.0 0.0 0.0 -0.0 -P 3.1 3.1 3.1 -0.0 -0.0 0.0 -P 3.1 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 3.1 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 3.1 -0.0 -0.0 0.0 -8 -Lattice="6.22 0.0 0.0 0.0 6.22 0.0 0.0 0.0 6.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32690218 stress="-87.59546 0.0 0.0 0.0 -87.59546 -0.0 0.0 -0.0 -87.59546" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.11 0.0 3.11 0.0 -0.0 0.0 -In 0.0 3.11 3.11 0.0 -0.0 -0.0 -In 3.11 3.11 0.0 0.0 -0.0 -0.0 -P 1.555 1.555 4.665 -0.0 0.0 -0.0 -P 4.665 1.555 1.555 -0.0 0.0 -0.0 -P 1.555 4.665 1.555 -0.0 0.0 -0.0 -P 4.665 4.665 4.665 -0.0 0.0 -0.0 -8 -Lattice="6.23 0.0 0.0 0.0 6.23 0.0 0.0 0.0 6.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26310398 stress="-88.69599 0.0 -0.0 0.0 -88.69599 0.0 -0.0 0.0 -88.69599" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.115 0.0 3.115 0.0 0.0 0.0 -In 0.0 3.115 3.115 -0.0 -0.0 -0.0 -In 3.115 3.115 0.0 -0.0 -0.0 0.0 -P 1.5575 1.5575 4.6725 -0.0 0.0 0.0 -P 4.6725 1.5575 1.5575 -0.0 0.0 0.0 -P 1.5575 4.6725 1.5575 -0.0 0.0 0.0 -P 4.6725 4.6725 4.6725 -0.0 0.0 0.0 -8 -Lattice="6.24 0.0 0.0 0.0 6.24 0.0 0.0 0.0 6.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.19829938 stress="-89.74342 -0.0 0.0 -0.0 -89.74342 0.0 0.0 0.0 -89.74342" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.12 0.0 3.12 -0.0 0.0 -0.0 -In 0.0 3.12 3.12 -0.0 -0.0 -0.0 -In 3.12 3.12 0.0 -0.0 -0.0 -0.0 -P 1.56 1.56 4.68 0.0 0.0 0.0 -P 4.68 1.56 1.56 0.0 0.0 0.0 -P 1.56 4.68 1.56 0.0 0.0 0.0 -P 4.68 4.68 4.68 0.0 0.0 0.0 -8 -Lattice="6.25 0.0 0.0 0.0 6.25 0.0 0.0 0.0 6.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13249287 stress="-90.79203 -0.0 -0.0 -0.0 -90.79203 0.0 -0.0 0.0 -90.79203" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.125 0.0 3.125 0.0 0.0 0.0 -In 0.0 3.125 3.125 0.0 0.0 -0.0 -In 3.125 3.125 0.0 -0.0 -0.0 -0.0 -P 1.5625 1.5625 4.6875 -0.0 -0.0 -0.0 -P 4.6875 1.5625 1.5625 -0.0 0.0 0.0 -P 1.5625 4.6875 1.5625 0.0 0.0 0.0 -P 4.6875 4.6875 4.6875 -0.0 0.0 0.0 -8 -Lattice="6.26 0.0 0.0 0.0 6.26 0.0 0.0 0.0 6.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06573351 stress="-92.01432 0.0 0.0 0.0 -92.01432 0.0 0.0 0.0 -92.01432" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.13 0.0 3.13 -0.0 0.0 0.0 -In 0.0 3.13 3.13 -0.0 0.0 0.0 -In 3.13 3.13 0.0 0.0 0.0 0.0 -P 1.565 1.565 4.695 -0.0 -0.0 -0.0 -P 4.695 1.565 1.565 -0.0 -0.0 -0.0 -P 1.565 4.695 1.565 -0.0 -0.0 -0.0 -P 4.695 4.695 4.695 -0.0 -0.0 -0.0 -8 -Lattice="6.27 0.0 0.0 0.0 6.27 0.0 0.0 0.0 6.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99800673 stress="-92.86888 0.0 0.0 0.0 -92.86888 -0.0 0.0 -0.0 -92.86888" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.135 0.0 3.135 0.0 -0.0 0.0 -In 0.0 3.135 3.135 0.0 0.0 0.0 -In 3.135 3.135 0.0 -0.0 -0.0 -0.0 -P 1.5675 1.5675 4.7025 -0.0 -0.0 -0.0 -P 4.7025 1.5675 1.5675 -0.0 0.0 0.0 -P 1.5675 4.7025 1.5675 -0.0 0.0 -0.0 -P 4.7025 4.7025 4.7025 -0.0 -0.0 -0.0 -8 -Lattice="6.28 0.0 0.0 0.0 6.28 0.0 0.0 0.0 6.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92936808 stress="-93.98916 0.0 -0.0 0.0 -93.98916 0.0 -0.0 0.0 -93.98916" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.14 0.0 3.14 -0.0 0.0 0.0 -In 0.0 3.14 3.14 -0.0 0.0 -0.0 -In 3.14 3.14 0.0 -0.0 -0.0 -0.0 -P 1.57 1.57 4.71 0.0 -0.0 0.0 -P 4.71 1.57 1.57 0.0 -0.0 0.0 -P 1.57 4.71 1.57 0.0 -0.0 0.0 -P 4.71 4.71 4.71 0.0 -0.0 0.0 -8 -Lattice="6.29 0.0 0.0 0.0 6.29 0.0 0.0 0.0 6.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.85984394 stress="-94.69658 -0.0 -0.0 -0.0 -94.69658 0.0 -0.0 0.0 -94.69658" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.145 0.0 3.145 -0.0 0.0 -0.0 -In 0.0 3.145 3.145 0.0 0.0 0.0 -In 3.145 3.145 0.0 -0.0 -0.0 -0.0 -P 1.5725 1.5725 4.7175 0.0 -0.0 0.0 -P 4.7175 1.5725 1.5725 0.0 -0.0 0.0 -P 1.5725 4.7175 1.5725 0.0 -0.0 0.0 -P 4.7175 4.7175 4.7175 0.0 -0.0 0.0 -8 -Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.78941041 stress="-95.51592 0.0 -0.0 0.0 -95.51592 -0.0 -0.0 -0.0 -95.51592" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.15 0.0 3.15 -0.0 -0.0 -0.0 -In 0.0 3.15 3.15 0.0 0.0 -0.0 -In 3.15 3.15 0.0 -0.0 0.0 0.0 -P 1.575 1.575 4.725 -0.0 -0.0 0.0 -P 4.725 1.575 1.575 -0.0 -0.0 -0.0 -P 1.575 4.725 1.575 -0.0 -0.0 0.0 -P 4.725 4.725 4.725 -0.0 -0.0 -0.0 -8 -Lattice="6.31 0.0 0.0 0.0 6.31 0.0 0.0 0.0 6.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.7181241 stress="-96.34195 0.0 0.0 0.0 -96.34195 -0.0 0.0 -0.0 -96.34195" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.155 0.0 3.155 -0.0 -0.0 -0.0 -In 0.0 3.155 3.155 0.0 -0.0 -0.0 -In 3.155 3.155 0.0 -0.0 -0.0 -0.0 -P 1.5775 1.5775 4.7325 0.0 0.0 0.0 -P 4.7325 1.5775 1.5775 0.0 0.0 0.0 -P 1.5775 4.7325 1.5775 0.0 0.0 0.0 -P 4.7325 4.7325 4.7325 0.0 0.0 0.0 -8 -Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.3503623 stress="-133.24399 0.0 0.0 0.0 -133.24399 0.0 0.0 0.0 -133.24399" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.15 0.0 3.15 0.0 0.0 0.0 -In 0.0 3.15 3.15 0.0 0.0 -0.0 -In 3.15 3.15 0.0 0.0 0.0 -0.0 -P 3.15 3.15 3.15 -0.0 -0.0 -0.0 -P 3.15 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.15 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.15 -0.0 -0.0 -0.0 -8 -Lattice="6.32 0.0 0.0 0.0 6.32 0.0 0.0 0.0 6.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.64599517 stress="-97.30622 -0.0 -0.0 -0.0 -97.30622 0.0 -0.0 0.0 -97.30622" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.16 0.0 3.16 -0.0 0.0 0.0 -In 0.0 3.16 3.16 0.0 0.0 0.0 -In 3.16 3.16 0.0 0.0 -0.0 0.0 -P 1.58 1.58 4.74 -0.0 -0.0 -0.0 -P 4.74 1.58 1.58 -0.0 -0.0 -0.0 -P 1.58 4.74 1.58 -0.0 -0.0 -0.0 -P 4.74 4.74 4.74 -0.0 -0.0 -0.0 -8 -Lattice="6.33 0.0 0.0 0.0 6.33 0.0 0.0 0.0 6.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57305178 stress="-98.0141 -0.0 -0.0 -0.0 -98.0141 0.0 -0.0 0.0 -98.0141" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.165 0.0 3.165 0.0 0.0 0.0 -In 0.0 3.165 3.165 -0.0 0.0 -0.0 -In 3.165 3.165 0.0 -0.0 0.0 -0.0 -P 1.5825 1.5825 4.7475 0.0 -0.0 -0.0 -P 4.7475 1.5825 1.5825 -0.0 -0.0 -0.0 -P 1.5825 4.7475 1.5825 -0.0 -0.0 -0.0 -P 4.7475 4.7475 4.7475 -0.0 -0.0 -0.0 -8 -Lattice="6.34 0.0 0.0 0.0 6.34 0.0 0.0 0.0 6.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.49930427 stress="-98.82488 -0.0 0.0 -0.0 -98.82488 -0.0 0.0 -0.0 -98.82488" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.17 0.0 3.17 -0.0 0.0 -0.0 -In 0.0 3.17 3.17 -0.0 0.0 -0.0 -In 3.17 3.17 0.0 0.0 0.0 -0.0 -P 1.585 1.585 4.755 0.0 -0.0 0.0 -P 4.755 1.585 1.585 0.0 -0.0 0.0 -P 1.585 4.755 1.585 0.0 -0.0 0.0 -P 4.755 4.755 4.755 0.0 -0.0 0.0 -8 -Lattice="6.35 0.0 0.0 0.0 6.35 0.0 0.0 0.0 6.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42477099 stress="-99.45705 -0.0 -0.0 -0.0 -99.45705 -0.0 -0.0 -0.0 -99.45705" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.175 0.0 3.175 -0.0 -0.0 -0.0 -In 0.0 3.175 3.175 -0.0 0.0 -0.0 -In 3.175 3.175 0.0 -0.0 0.0 -0.0 -P 1.5875 1.5875 4.7625 0.0 -0.0 0.0 -P 4.7625 1.5875 1.5875 0.0 -0.0 0.0 -P 1.5875 4.7625 1.5875 0.0 -0.0 0.0 -P 4.7625 4.7625 4.7625 0.0 -0.0 0.0 -8 -Lattice="6.36 0.0 0.0 0.0 6.36 0.0 0.0 0.0 6.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.34947486 stress="-100.31761 0.0 0.0 0.0 -100.31761 -0.0 0.0 -0.0 -100.31761" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.18 0.0 3.18 0.0 0.0 -0.0 -In 0.0 3.18 3.18 -0.0 0.0 -0.0 -In 3.18 3.18 0.0 -0.0 0.0 -0.0 -P 1.59 1.59 4.77 0.0 -0.0 0.0 -P 4.77 1.59 1.59 0.0 -0.0 0.0 -P 1.59 4.77 1.59 0.0 -0.0 0.0 -P 4.77 4.77 4.77 0.0 -0.0 0.0 -8 -Lattice="6.37 0.0 0.0 0.0 6.37 0.0 0.0 0.0 6.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.27344512 stress="-100.95967 0.0 0.0 0.0 -100.95967 -0.0 0.0 -0.0 -100.95967" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.185 0.0 3.185 0.0 -0.0 -0.0 -In 0.0 3.185 3.185 0.0 0.0 0.0 -In 3.185 3.185 0.0 -0.0 -0.0 0.0 -P 1.5925 1.5925 4.7775 0.0 0.0 0.0 -P 4.7775 1.5925 1.5925 -0.0 0.0 0.0 -P 1.5925 4.7775 1.5925 0.0 0.0 0.0 -P 4.7775 4.7775 4.7775 0.0 0.0 0.0 -8 -Lattice="6.38 0.0 0.0 0.0 6.38 0.0 0.0 0.0 6.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.19668091 stress="-101.58984 0.0 0.0 0.0 -101.58984 -0.0 0.0 -0.0 -101.58984" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.19 0.0 3.19 0.0 0.0 0.0 -In 0.0 3.19 3.19 0.0 0.0 0.0 -In 3.19 3.19 0.0 -0.0 -0.0 0.0 -P 1.595 1.595 4.785 -0.0 -0.0 -0.0 -P 4.785 1.595 1.595 -0.0 -0.0 -0.0 -P 1.595 4.785 1.595 -0.0 -0.0 -0.0 -P 4.785 4.785 4.785 -0.0 0.0 -0.0 -8 -Lattice="6.39 0.0 0.0 0.0 6.39 0.0 0.0 0.0 6.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.11922297 stress="-102.21985 0.0 -0.0 0.0 -102.21985 0.0 -0.0 0.0 -102.21985" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.195 0.0 3.195 -0.0 -0.0 0.0 -In 0.0 3.195 3.195 0.0 -0.0 0.0 -In 3.195 3.195 0.0 -0.0 0.0 0.0 -P 1.5975 1.5975 4.7925 0.0 -0.0 -0.0 -P 4.7925 1.5975 1.5975 0.0 -0.0 -0.0 -P 1.5975 4.7925 1.5975 -0.0 -0.0 -0.0 -P 4.7925 4.7925 4.7925 -0.0 -0.0 -0.0 -8 -Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04105252 stress="-102.82014 0.0 0.0 0.0 -102.82014 0.0 0.0 0.0 -102.82014" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.2 0.0 3.2 -0.0 -0.0 -0.0 -In 0.0 3.2 3.2 0.0 0.0 0.0 -In 3.2 3.2 0.0 0.0 -0.0 0.0 -P 1.6 1.6 4.8 -0.0 -0.0 0.0 -P 4.8 1.6 1.6 -0.0 -0.0 -0.0 -P 1.6 4.8 1.6 -0.0 0.0 -0.0 -P 4.8 4.8 4.8 -0.0 -0.0 0.0 -8 -Lattice="6.41 0.0 0.0 0.0 6.41 0.0 0.0 0.0 6.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.96224375 stress="-103.19532 -0.0 -0.0 -0.0 -103.19532 0.0 -0.0 0.0 -103.19532" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.205 0.0 3.205 -0.0 0.0 -0.0 -In 0.0 3.205 3.205 -0.0 0.0 -0.0 -In 3.205 3.205 0.0 -0.0 -0.0 -0.0 -P 1.6025 1.6025 4.8075 0.0 -0.0 0.0 -P 4.8075 1.6025 1.6025 0.0 -0.0 0.0 -P 1.6025 4.8075 1.6025 0.0 -0.0 0.0 -P 4.8075 4.8075 4.8075 0.0 -0.0 0.0 -8 -Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35511573 stress="-130.43179 -0.0 0.0 -0.0 -130.43179 -0.0 0.0 -0.0 -130.43179" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.2 0.0 3.2 0.0 0.0 0.0 -In 0.0 3.2 3.2 -0.0 -0.0 0.0 -In 3.2 3.2 0.0 0.0 -0.0 -0.0 -P 3.2 3.2 3.2 -0.0 -0.0 -0.0 -P 3.2 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.2 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.2 -0.0 -0.0 -0.0 -8 -Lattice="6.42 0.0 0.0 0.0 6.42 0.0 0.0 0.0 6.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.88278096 stress="-103.5037 0.0 -0.0 0.0 -103.5037 0.0 -0.0 0.0 -103.5037" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.21 0.0 3.21 -0.0 -0.0 0.0 -In 0.0 3.21 3.21 -0.0 0.0 -0.0 -In 3.21 3.21 0.0 0.0 0.0 0.0 -P 1.605 1.605 4.815 0.0 -0.0 -0.0 -P 4.815 1.605 1.605 0.0 -0.0 -0.0 -P 1.605 4.815 1.605 0.0 -0.0 -0.0 -P 4.815 4.815 4.815 0.0 -0.0 -0.0 -8 -Lattice="6.43 0.0 0.0 0.0 6.43 0.0 0.0 0.0 6.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.80269997 stress="-104.19165 -0.0 0.0 -0.0 -104.19165 0.0 0.0 0.0 -104.19165" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.215 0.0 3.215 0.0 -0.0 0.0 -In 0.0 3.215 3.215 0.0 -0.0 0.0 -In 3.215 3.215 0.0 0.0 -0.0 0.0 -P 1.6075 1.6075 4.8225 -0.0 0.0 -0.0 -P 4.8225 1.6075 1.6075 -0.0 0.0 -0.0 -P 1.6075 4.8225 1.6075 -0.0 0.0 -0.0 -P 4.8225 4.8225 4.8225 -0.0 0.0 -0.0 -8 -Lattice="6.44 0.0 0.0 0.0 6.44 0.0 0.0 0.0 6.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.72200298 stress="-104.49704 0.0 0.0 0.0 -104.49704 0.0 0.0 0.0 -104.49704" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.22 0.0 3.22 0.0 -0.0 0.0 -In 0.0 3.22 3.22 0.0 -0.0 0.0 -In 3.22 3.22 0.0 0.0 0.0 -0.0 -P 1.61 1.61 4.83 -0.0 0.0 -0.0 -P 4.83 1.61 1.61 -0.0 -0.0 -0.0 -P 1.61 4.83 1.61 -0.0 0.0 -0.0 -P 4.83 4.83 4.83 -0.0 0.0 -0.0 -8 -Lattice="6.45 0.0 0.0 0.0 6.45 0.0 0.0 0.0 6.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.6407125 stress="-104.83326 -0.0 -0.0 -0.0 -104.83326 0.0 -0.0 0.0 -104.83326" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.225 0.0 3.225 -0.0 -0.0 -0.0 -In 0.0 3.225 3.225 -0.0 0.0 -0.0 -In 3.225 3.225 0.0 0.0 -0.0 -0.0 -P 1.6125 1.6125 4.8375 0.0 0.0 0.0 -P 4.8375 1.6125 1.6125 0.0 0.0 0.0 -P 1.6125 4.8375 1.6125 0.0 0.0 0.0 -P 4.8375 4.8375 4.8375 0.0 0.0 0.0 -8 -Lattice="6.46 0.0 0.0 0.0 6.46 0.0 0.0 0.0 6.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.55886015 stress="-105.34991 0.0 -0.0 0.0 -105.34991 0.0 -0.0 0.0 -105.34991" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.23 0.0 3.23 0.0 -0.0 -0.0 -In 0.0 3.23 3.23 -0.0 -0.0 -0.0 -In 3.23 3.23 0.0 0.0 -0.0 0.0 -P 1.615 1.615 4.845 -0.0 0.0 0.0 -P 4.845 1.615 1.615 0.0 0.0 0.0 -P 1.615 4.845 1.615 0.0 0.0 0.0 -P 4.845 4.845 4.845 0.0 0.0 0.0 -8 -Lattice="6.47 0.0 0.0 0.0 6.47 0.0 0.0 0.0 6.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.47646305 stress="-105.74479 0.0 -0.0 0.0 -105.74479 0.0 -0.0 0.0 -105.74479" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.235 0.0 3.235 0.0 -0.0 -0.0 -In 0.0 3.235 3.235 0.0 0.0 0.0 -In 3.235 3.235 0.0 -0.0 0.0 0.0 -P 1.6175 1.6175 4.8525 -0.0 -0.0 -0.0 -P 4.8525 1.6175 1.6175 -0.0 0.0 -0.0 -P 1.6175 4.8525 1.6175 -0.0 -0.0 -0.0 -P 4.8525 4.8525 4.8525 -0.0 -0.0 -0.0 -8 -Lattice="6.48 0.0 0.0 0.0 6.48 0.0 0.0 0.0 6.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.3935225 stress="-106.11169 0.0 0.0 0.0 -106.11169 0.0 0.0 0.0 -106.11169" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24 0.0 3.24 0.0 -0.0 -0.0 -In 0.0 3.24 3.24 0.0 -0.0 0.0 -In 3.24 3.24 0.0 0.0 -0.0 0.0 -P 1.62 1.62 4.86 -0.0 0.0 -0.0 -P 4.86 1.62 1.62 -0.0 0.0 -0.0 -P 1.62 4.86 1.62 -0.0 0.0 -0.0 -P 4.86 4.86 4.86 -0.0 0.0 -0.0 -8 -Lattice="6.49 0.0 0.0 0.0 6.49 0.0 0.0 0.0 6.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.31009264 stress="-106.19297 0.0 -0.0 0.0 -106.19297 0.0 -0.0 0.0 -106.19297" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.245 0.0 3.245 -0.0 -0.0 0.0 -In 0.0 3.245 3.245 0.0 -0.0 0.0 -In 3.245 3.245 0.0 -0.0 -0.0 -0.0 -P 1.6225 1.6225 4.8675 -0.0 0.0 -0.0 -P 4.8675 1.6225 1.6225 -0.0 0.0 -0.0 -P 1.6225 4.8675 1.6225 -0.0 0.0 -0.0 -P 4.8675 4.8675 4.8675 -0.0 0.0 -0.0 -8 -Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.22614866 stress="-106.53706 0.0 0.0 0.0 -106.53706 0.0 0.0 0.0 -106.53706" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.25 0.0 3.25 0.0 0.0 0.0 -In 0.0 3.25 3.25 -0.0 0.0 0.0 -In 3.25 3.25 0.0 0.0 0.0 -0.0 -P 1.625 1.625 4.875 -0.0 -0.0 -0.0 -P 4.875 1.625 1.625 -0.0 -0.0 -0.0 -P 1.625 4.875 1.625 -0.0 -0.0 -0.0 -P 4.875 4.875 4.875 -0.0 -0.0 -0.0 -8 -Lattice="6.51 0.0 0.0 0.0 6.51 0.0 0.0 0.0 6.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.1417472 stress="-106.41284 0.0 -0.0 0.0 -106.41284 -0.0 -0.0 -0.0 -106.41284" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.255 0.0 3.255 0.0 0.0 0.0 -In 0.0 3.255 3.255 0.0 0.0 0.0 -In 3.255 3.255 0.0 0.0 0.0 0.0 -P 1.6275 1.6275 4.8825 -0.0 -0.0 -0.0 -P 4.8825 1.6275 1.6275 -0.0 -0.0 -0.0 -P 1.6275 4.8825 1.6275 -0.0 0.0 -0.0 -P 4.8825 4.8825 4.8825 -0.0 0.0 -0.0 -8 -Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.35393013 stress="-126.07367 -0.0 0.0 -0.0 -126.07367 -0.0 0.0 -0.0 -126.07367" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.25 0.0 3.25 -0.0 0.0 -0.0 -In 0.0 3.25 3.25 0.0 -0.0 0.0 -In 3.25 3.25 0.0 -0.0 0.0 0.0 -P 3.25 3.25 3.25 0.0 0.0 -0.0 -P 3.25 0.0 0.0 0.0 0.0 -0.0 -P 0.0 3.25 0.0 -0.0 0.0 -0.0 -P 0.0 0.0 3.25 0.0 0.0 -0.0 -8 -Lattice="6.52 0.0 0.0 0.0 6.52 0.0 0.0 0.0 6.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.05687287 stress="-107.03357 0.0 -0.0 0.0 -107.03357 0.0 -0.0 0.0 -107.03357" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.26 0.0 3.26 -0.0 -0.0 -0.0 -In 0.0 3.26 3.26 -0.0 -0.0 -0.0 -In 3.26 3.26 0.0 -0.0 0.0 -0.0 -P 1.63 1.63 4.89 0.0 0.0 0.0 -P 4.89 1.63 1.63 0.0 0.0 0.0 -P 1.63 4.89 1.63 0.0 0.0 0.0 -P 4.89 4.89 4.89 0.0 0.0 0.0 -8 -Lattice="6.53 0.0 0.0 0.0 6.53 0.0 0.0 0.0 6.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.9715572 stress="-107.13021 -0.0 -0.0 -0.0 -107.13021 0.0 -0.0 0.0 -107.13021" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.265 0.0 3.265 -0.0 -0.0 0.0 -In 0.0 3.265 3.265 -0.0 0.0 -0.0 -In 3.265 3.265 0.0 0.0 0.0 -0.0 -P 1.6325 1.6325 4.8975 0.0 -0.0 0.0 -P 4.8975 1.6325 1.6325 0.0 -0.0 0.0 -P 1.6325 4.8975 1.6325 0.0 -0.0 0.0 -P 4.8975 4.8975 4.8975 0.0 -0.0 0.0 -8 -Lattice="6.54 0.0 0.0 0.0 6.54 0.0 0.0 0.0 6.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.8858121 stress="-107.33184 -0.0 -0.0 -0.0 -107.33184 0.0 -0.0 0.0 -107.33184" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.27 0.0 3.27 0.0 -0.0 -0.0 -In 0.0 3.27 3.27 -0.0 0.0 0.0 -In 3.27 3.27 0.0 -0.0 0.0 -0.0 -P 1.635 1.635 4.905 0.0 -0.0 -0.0 -P 4.905 1.635 1.635 0.0 -0.0 -0.0 -P 1.635 4.905 1.635 0.0 -0.0 -0.0 -P 4.905 4.905 4.905 0.0 -0.0 -0.0 -8 -Lattice="6.55 0.0 0.0 0.0 6.55 0.0 0.0 0.0 6.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.799632 stress="-107.32471 0.0 0.0 0.0 -107.32471 0.0 0.0 0.0 -107.32471" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.275 0.0 3.275 0.0 -0.0 0.0 -In 0.0 3.275 3.275 0.0 -0.0 0.0 -In 3.275 3.275 0.0 0.0 -0.0 0.0 -P 1.6375 1.6375 4.9125 -0.0 0.0 -0.0 -P 4.9125 1.6375 1.6375 -0.0 0.0 -0.0 -P 1.6375 4.9125 1.6375 -0.0 0.0 -0.0 -P 4.9125 4.9125 4.9125 -0.0 0.0 -0.0 -8 -Lattice="6.56 0.0 0.0 0.0 6.56 0.0 0.0 0.0 6.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71307221 stress="-107.92395 0.0 0.0 0.0 -107.92395 -0.0 0.0 -0.0 -107.92395" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.28 0.0 3.28 0.0 0.0 0.0 -In 0.0 3.28 3.28 -0.0 -0.0 -0.0 -In 3.28 3.28 0.0 0.0 -0.0 -0.0 -P 1.64 1.64 4.92 0.0 0.0 0.0 -P 4.92 1.64 1.64 0.0 0.0 0.0 -P 1.64 4.92 1.64 0.0 -0.0 0.0 -P 4.92 4.92 4.92 0.0 -0.0 0.0 -8 -Lattice="6.57 0.0 0.0 0.0 6.57 0.0 0.0 0.0 6.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.62612209 stress="-108.06246 0.0 0.0 0.0 -108.06246 -0.0 0.0 -0.0 -108.06246" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.285 0.0 3.285 0.0 -0.0 -0.0 -In 0.0 3.285 3.285 -0.0 0.0 0.0 -In 3.285 3.285 0.0 -0.0 -0.0 0.0 -P 1.6425 1.6425 4.9275 0.0 0.0 0.0 -P 4.9275 1.6425 1.6425 0.0 0.0 0.0 -P 1.6425 4.9275 1.6425 0.0 0.0 0.0 -P 4.9275 4.9275 4.9275 0.0 0.0 0.0 -8 -Lattice="6.58 0.0 0.0 0.0 6.58 0.0 0.0 0.0 6.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.53878034 stress="-108.23908 0.0 -0.0 0.0 -108.23908 -0.0 -0.0 -0.0 -108.23908" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.29 0.0 3.29 -0.0 0.0 0.0 -In 0.0 3.29 3.29 -0.0 -0.0 -0.0 -In 3.29 3.29 0.0 0.0 0.0 -0.0 -P 1.645 1.645 4.935 0.0 0.0 0.0 -P 4.935 1.645 1.645 0.0 0.0 0.0 -P 1.645 4.935 1.645 0.0 -0.0 0.0 -P 4.935 4.935 4.935 0.0 0.0 0.0 -8 -Lattice="6.59 0.0 0.0 0.0 6.59 0.0 0.0 0.0 6.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.45107583 stress="-108.31095 0.0 -0.0 0.0 -108.31095 0.0 -0.0 0.0 -108.31095" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.295 0.0 3.295 0.0 0.0 0.0 -In 0.0 3.295 3.295 -0.0 0.0 0.0 -In 3.295 3.295 0.0 0.0 -0.0 0.0 -P 1.6475 1.6475 4.9425 -0.0 0.0 -0.0 -P 4.9425 1.6475 1.6475 -0.0 0.0 -0.0 -P 1.6475 4.9425 1.6475 -0.0 0.0 -0.0 -P 4.9425 4.9425 4.9425 -0.0 -0.0 -0.0 -8 -Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.36303293 stress="-108.43745 0.0 -0.0 0.0 -108.43745 0.0 -0.0 0.0 -108.43745" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.3 0.0 3.3 0.0 -0.0 0.0 -In 0.0 3.3 3.3 0.0 0.0 -0.0 -In 3.3 3.3 0.0 0.0 0.0 0.0 -P 1.65 1.65 4.95 -0.0 0.0 -0.0 -P 4.95 1.65 1.65 -0.0 -0.0 -0.0 -P 1.65 4.95 1.65 -0.0 -0.0 -0.0 -P 4.95 4.95 4.95 -0.0 -0.0 -0.0 -8 -Lattice="6.61 0.0 0.0 0.0 6.61 0.0 0.0 0.0 6.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.27464647 stress="-108.50243 0.0 0.0 0.0 -108.50243 0.0 0.0 0.0 -108.50243" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.305 0.0 3.305 0.0 -0.0 0.0 -In 0.0 3.305 3.305 -0.0 0.0 -0.0 -In 3.305 3.305 0.0 -0.0 0.0 0.0 -P 1.6525 1.6525 4.9575 -0.0 -0.0 0.0 -P 4.9575 1.6525 1.6525 -0.0 -0.0 0.0 -P 1.6525 4.9575 1.6525 -0.0 0.0 0.0 -P 4.9575 4.9575 4.9575 -0.0 0.0 0.0 -8 -Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.35738967 stress="-120.90906 -0.0 0.0 -0.0 -120.90906 0.0 0.0 0.0 -120.90906" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.3 0.0 3.3 0.0 -0.0 0.0 -In 0.0 3.3 3.3 0.0 -0.0 -0.0 -In 3.3 3.3 0.0 0.0 -0.0 0.0 -P 3.3 3.3 3.3 -0.0 -0.0 -0.0 -P 3.3 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.3 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.3 -0.0 -0.0 0.0 -8 -Lattice="6.62 0.0 0.0 0.0 6.62 0.0 0.0 0.0 6.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18592693 stress="-108.55956 0.0 0.0 0.0 -108.55956 -0.0 0.0 -0.0 -108.55956" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.31 0.0 3.31 -0.0 0.0 0.0 -In 0.0 3.31 3.31 -0.0 0.0 0.0 -In 3.31 3.31 0.0 0.0 0.0 0.0 -P 1.655 1.655 4.965 -0.0 -0.0 -0.0 -P 4.965 1.655 1.655 0.0 -0.0 -0.0 -P 1.655 4.965 1.655 -0.0 -0.0 -0.0 -P 4.965 4.965 4.965 -0.0 -0.0 -0.0 -8 -Lattice="6.63 0.0 0.0 0.0 6.63 0.0 0.0 0.0 6.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.09689499 stress="-108.571 0.0 0.0 0.0 -108.571 0.0 0.0 0.0 -108.571" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.315 0.0 3.315 -0.0 -0.0 -0.0 -In 0.0 3.315 3.315 -0.0 -0.0 0.0 -In 3.315 3.315 0.0 -0.0 0.0 -0.0 -P 1.6575 1.6575 4.9725 0.0 -0.0 0.0 -P 4.9725 1.6575 1.6575 0.0 -0.0 0.0 -P 1.6575 4.9725 1.6575 0.0 -0.0 0.0 -P 4.9725 4.9725 4.9725 0.0 -0.0 0.0 -8 -Lattice="6.64 0.0 0.0 0.0 6.64 0.0 0.0 0.0 6.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.00755617 stress="-108.57933 0.0 0.0 0.0 -108.57933 -0.0 0.0 -0.0 -108.57933" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.32 0.0 3.32 -0.0 -0.0 0.0 -In 0.0 3.32 3.32 -0.0 -0.0 -0.0 -In 3.32 3.32 0.0 0.0 0.0 -0.0 -P 1.66 1.66 4.98 0.0 0.0 0.0 -P 4.98 1.66 1.66 0.0 0.0 0.0 -P 1.66 4.98 1.66 0.0 -0.0 0.0 -P 4.98 4.98 4.98 0.0 -0.0 0.0 -8 -Lattice="6.65 0.0 0.0 0.0 6.65 0.0 0.0 0.0 6.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.91794704 stress="-108.68729 0.0 -0.0 0.0 -108.68729 -0.0 -0.0 -0.0 -108.68729" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.325 0.0 3.325 -0.0 0.0 -0.0 -In 0.0 3.325 3.325 0.0 -0.0 -0.0 -In 3.325 3.325 0.0 -0.0 -0.0 0.0 -P 1.6625 1.6625 4.9875 0.0 0.0 -0.0 -P 4.9875 1.6625 1.6625 -0.0 0.0 -0.0 -P 1.6625 4.9875 1.6625 -0.0 0.0 -0.0 -P 4.9875 4.9875 4.9875 0.0 -0.0 -0.0 -8 -Lattice="6.66 0.0 0.0 0.0 6.66 0.0 0.0 0.0 6.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.82804203 stress="-108.6116 -0.0 -0.0 -0.0 -108.6116 -0.0 -0.0 -0.0 -108.6116" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.33 0.0 3.33 0.0 0.0 -0.0 -In 0.0 3.33 3.33 -0.0 0.0 -0.0 -In 3.33 3.33 0.0 -0.0 0.0 -0.0 -P 1.665 1.665 4.995 0.0 -0.0 0.0 -P 4.995 1.665 1.665 0.0 -0.0 0.0 -P 1.665 4.995 1.665 0.0 -0.0 0.0 -P 4.995 4.995 4.995 0.0 -0.0 0.0 -8 -Lattice="6.67 0.0 0.0 0.0 6.67 0.0 0.0 0.0 6.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.73788122 stress="-108.61914 -0.0 -0.0 -0.0 -108.61914 0.0 -0.0 0.0 -108.61914" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.335 0.0 3.335 -0.0 -0.0 0.0 -In 0.0 3.335 3.335 -0.0 0.0 0.0 -In 3.335 3.335 0.0 0.0 0.0 0.0 -P 1.6675 1.6675 5.0025 0.0 -0.0 -0.0 -P 5.0025 1.6675 1.6675 0.0 -0.0 -0.0 -P 1.6675 5.0025 1.6675 0.0 -0.0 -0.0 -P 5.0025 5.0025 5.0025 0.0 -0.0 -0.0 -8 -Lattice="6.68 0.0 0.0 0.0 6.68 0.0 0.0 0.0 6.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.64736294 stress="-108.71231 0.0 0.0 0.0 -108.71231 0.0 0.0 0.0 -108.71231" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.34 0.0 3.34 -0.0 0.0 -0.0 -In 0.0 3.34 3.34 0.0 -0.0 0.0 -In 3.34 3.34 0.0 0.0 0.0 -0.0 -P 1.67 1.67 5.01 -0.0 0.0 0.0 -P 5.01 1.67 1.67 -0.0 0.0 0.0 -P 1.67 5.01 1.67 -0.0 0.0 0.0 -P 5.01 5.01 5.01 -0.0 0.0 0.0 -8 -Lattice="6.69 0.0 0.0 0.0 6.69 0.0 0.0 0.0 6.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.55659435 stress="-108.66172 0.0 0.0 0.0 -108.66172 -0.0 0.0 -0.0 -108.66172" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.345 0.0 3.345 -0.0 -0.0 0.0 -In 0.0 3.345 3.345 0.0 0.0 -0.0 -In 3.345 3.345 0.0 0.0 0.0 0.0 -P 1.6725 1.6725 5.0175 -0.0 0.0 0.0 -P 5.0175 1.6725 1.6725 -0.0 -0.0 -0.0 -P 1.6725 5.0175 1.6725 -0.0 -0.0 0.0 -P 5.0175 5.0175 5.0175 -0.0 0.0 -0.0 -8 -Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.46561093 stress="-108.57544 -0.0 -0.0 -0.0 -108.57544 0.0 -0.0 0.0 -108.57544" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.35 0.0 3.35 0.0 0.0 -0.0 -In 0.0 3.35 3.35 -0.0 -0.0 0.0 -In 3.35 3.35 0.0 -0.0 0.0 -0.0 -P 1.675 1.675 5.025 0.0 -0.0 0.0 -P 5.025 1.675 1.675 0.0 -0.0 0.0 -P 1.675 5.025 1.675 0.0 -0.0 0.0 -P 5.025 5.025 5.025 0.0 -0.0 0.0 -8 -Lattice="6.71 0.0 0.0 0.0 6.71 0.0 0.0 0.0 6.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.3743829 stress="-108.45486 -0.0 -0.0 -0.0 -108.45486 -0.0 -0.0 -0.0 -108.45486" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.355 0.0 3.355 -0.0 -0.0 0.0 -In 0.0 3.355 3.355 -0.0 0.0 0.0 -In 3.355 3.355 0.0 -0.0 0.0 -0.0 -P 1.6775 1.6775 5.0325 0.0 -0.0 0.0 -P 5.0325 1.6775 1.6775 0.0 -0.0 0.0 -P 1.6775 5.0325 1.6775 0.0 -0.0 0.0 -P 5.0325 5.0325 5.0325 0.0 -0.0 0.0 -8 -Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.37270755 stress="-115.74117 0.0 0.0 0.0 -115.74117 -0.0 0.0 -0.0 -115.74117" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.35 0.0 3.35 0.0 -0.0 -0.0 -In 0.0 3.35 3.35 0.0 -0.0 -0.0 -In 3.35 3.35 0.0 -0.0 0.0 0.0 -P 3.35 3.35 3.35 0.0 0.0 0.0 -P 3.35 0.0 0.0 0.0 0.0 0.0 -P 0.0 3.35 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.35 0.0 0.0 0.0 -8 -Lattice="6.72 0.0 0.0 0.0 6.72 0.0 0.0 0.0 6.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.28297289 stress="-108.37387 0.0 -0.0 0.0 -108.37387 0.0 -0.0 0.0 -108.37387" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.36 0.0 3.36 -0.0 0.0 0.0 -In 0.0 3.36 3.36 -0.0 0.0 -0.0 -In 3.36 3.36 0.0 -0.0 -0.0 -0.0 -P 1.68 1.68 5.04 0.0 0.0 0.0 -P 5.04 1.68 1.68 0.0 -0.0 0.0 -P 1.68 5.04 1.68 0.0 0.0 0.0 -P 5.04 5.04 5.04 0.0 -0.0 0.0 -8 -Lattice="6.73 0.0 0.0 0.0 6.73 0.0 0.0 0.0 6.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.19133336 stress="-108.29543 0.0 0.0 0.0 -108.29543 -0.0 0.0 -0.0 -108.29543" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.365 0.0 3.365 -0.0 0.0 0.0 -In 0.0 3.365 3.365 -0.0 -0.0 0.0 -In 3.365 3.365 0.0 0.0 -0.0 0.0 -P 1.6825 1.6825 5.0475 -0.0 -0.0 -0.0 -P 5.0475 1.6825 1.6825 -0.0 -0.0 -0.0 -P 1.6825 5.0475 1.6825 0.0 0.0 -0.0 -P 5.0475 5.0475 5.0475 0.0 -0.0 -0.0 -8 -Lattice="6.74 0.0 0.0 0.0 6.74 0.0 0.0 0.0 6.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.09950342 stress="-108.16068 0.0 0.0 0.0 -108.16068 -0.0 0.0 -0.0 -108.16068" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.37 0.0 3.37 0.0 0.0 0.0 -In 0.0 3.37 3.37 0.0 -0.0 0.0 -In 3.37 3.37 0.0 0.0 0.0 -0.0 -P 1.685 1.685 5.055 -0.0 0.0 -0.0 -P 5.055 1.685 1.685 0.0 -0.0 -0.0 -P 1.685 5.055 1.685 0.0 -0.0 -0.0 -P 5.055 5.055 5.055 -0.0 -0.0 -0.0 -8 -Lattice="6.75 0.0 0.0 0.0 6.75 0.0 0.0 0.0 6.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.00751748 stress="-108.05865 0.0 -0.0 0.0 -108.05865 -0.0 -0.0 -0.0 -108.05865" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.375 0.0 3.375 0.0 -0.0 0.0 -In 0.0 3.375 3.375 -0.0 -0.0 -0.0 -In 3.375 3.375 0.0 0.0 0.0 0.0 -P 1.6875 1.6875 5.0625 -0.0 -0.0 0.0 -P 5.0625 1.6875 1.6875 -0.0 -0.0 0.0 -P 1.6875 5.0625 1.6875 -0.0 -0.0 0.0 -P 5.0625 5.0625 5.0625 -0.0 0.0 0.0 -8 -Lattice="6.76 0.0 0.0 0.0 6.76 0.0 0.0 0.0 6.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.91533251 stress="-107.93666 0.0 0.0 0.0 -107.93666 0.0 0.0 0.0 -107.93666" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.38 0.0 3.38 -0.0 0.0 -0.0 -In 0.0 3.38 3.38 -0.0 0.0 0.0 -In 3.38 3.38 0.0 -0.0 -0.0 -0.0 -P 1.69 1.69 5.07 0.0 -0.0 -0.0 -P 5.07 1.69 1.69 0.0 -0.0 0.0 -P 1.69 5.07 1.69 0.0 -0.0 -0.0 -P 5.07 5.07 5.07 0.0 -0.0 -0.0 -8 -Lattice="6.77 0.0 0.0 0.0 6.77 0.0 0.0 0.0 6.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.82301548 stress="-107.78596 -0.0 0.0 -0.0 -107.78596 -0.0 0.0 -0.0 -107.78596" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.385 0.0 3.385 0.0 -0.0 0.0 -In 0.0 3.385 3.385 0.0 -0.0 0.0 -In 3.385 3.385 0.0 0.0 -0.0 -0.0 -P 1.6925 1.6925 5.0775 -0.0 0.0 -0.0 -P 5.0775 1.6925 1.6925 -0.0 0.0 -0.0 -P 1.6925 5.0775 1.6925 -0.0 0.0 -0.0 -P 5.0775 5.0775 5.0775 -0.0 0.0 -0.0 -8 -Lattice="6.78 0.0 0.0 0.0 6.78 0.0 0.0 0.0 6.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.73053126 stress="-107.65138 0.0 -0.0 0.0 -107.65138 0.0 -0.0 0.0 -107.65138" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.39 0.0 3.39 0.0 -0.0 -0.0 -In 0.0 3.39 3.39 0.0 -0.0 0.0 -In 3.39 3.39 0.0 0.0 -0.0 0.0 -P 1.695 1.695 5.085 -0.0 0.0 -0.0 -P 5.085 1.695 1.695 -0.0 0.0 -0.0 -P 1.695 5.085 1.695 -0.0 0.0 -0.0 -P 5.085 5.085 5.085 -0.0 0.0 -0.0 -8 -Lattice="6.79 0.0 0.0 0.0 6.79 0.0 0.0 0.0 6.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.63790296 stress="-107.45066 0.0 -0.0 0.0 -107.45066 -0.0 -0.0 -0.0 -107.45066" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.395 0.0 3.395 0.0 0.0 -0.0 -In 0.0 3.395 3.395 -0.0 0.0 -0.0 -In 3.395 3.395 0.0 0.0 -0.0 -0.0 -P 1.6975 1.6975 5.0925 -0.0 -0.0 0.0 -P 5.0925 1.6975 1.6975 -0.0 -0.0 0.0 -P 1.6975 5.0925 1.6975 -0.0 -0.0 0.0 -P 5.0925 5.0925 5.0925 -0.0 -0.0 0.0 -8 -Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.54515815 stress="-107.42384 0.0 -0.0 0.0 -107.42384 0.0 -0.0 0.0 -107.42384" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.4 0.0 3.4 -0.0 0.0 0.0 -In 0.0 3.4 3.4 -0.0 0.0 -0.0 -In 3.4 3.4 0.0 0.0 0.0 0.0 -P 1.7 1.7 5.1 0.0 -0.0 0.0 -P 5.1 1.7 1.7 0.0 -0.0 -0.0 -P 1.7 5.1 1.7 0.0 -0.0 -0.0 -P 5.1 5.1 5.1 0.0 -0.0 0.0 -8 -Lattice="6.81 0.0 0.0 0.0 6.81 0.0 0.0 0.0 6.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.45227645 stress="-107.14169 -0.0 0.0 -0.0 -107.14169 -0.0 0.0 -0.0 -107.14169" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.405 0.0 3.405 0.0 -0.0 -0.0 -In 0.0 3.405 3.405 -0.0 -0.0 -0.0 -In 3.405 3.405 0.0 -0.0 0.0 -0.0 -P 1.7025 1.7025 5.1075 -0.0 0.0 0.0 -P 5.1075 1.7025 1.7025 -0.0 0.0 0.0 -P 1.7025 5.1075 1.7025 -0.0 0.0 0.0 -P 5.1075 5.1075 5.1075 -0.0 0.0 0.0 -8 -Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.40530829 stress="-109.80328 0.0 -0.0 0.0 -109.80328 0.0 -0.0 0.0 -109.80328" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.4 0.0 3.4 -0.0 -0.0 -0.0 -In 0.0 3.4 3.4 -0.0 -0.0 -0.0 -In 3.4 3.4 0.0 0.0 0.0 0.0 -P 3.4 3.4 3.4 -0.0 0.0 0.0 -P 3.4 0.0 0.0 -0.0 0.0 0.0 -P 0.0 3.4 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.4 0.0 0.0 0.0 -8 -Lattice="6.82 0.0 0.0 0.0 6.82 0.0 0.0 0.0 6.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.35928901 stress="-106.94887 -0.0 0.0 -0.0 -106.94887 -0.0 0.0 -0.0 -106.94887" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.41 0.0 3.41 -0.0 -0.0 -0.0 -In 0.0 3.41 3.41 -0.0 0.0 -0.0 -In 3.41 3.41 0.0 -0.0 -0.0 -0.0 -P 1.705 1.705 5.115 0.0 0.0 0.0 -P 5.115 1.705 1.705 0.0 -0.0 0.0 -P 1.705 5.115 1.705 0.0 0.0 0.0 -P 5.115 5.115 5.115 0.0 -0.0 0.0 -8 -Lattice="6.83 0.0 0.0 0.0 6.83 0.0 0.0 0.0 6.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.26618801 stress="-106.699 -0.0 0.0 -0.0 -106.699 -0.0 0.0 -0.0 -106.699" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.415 0.0 3.415 -0.0 0.0 -0.0 -In 0.0 3.415 3.415 -0.0 0.0 -0.0 -In 3.415 3.415 0.0 0.0 0.0 -0.0 -P 1.7075 1.7075 5.1225 0.0 -0.0 0.0 -P 5.1225 1.7075 1.7075 0.0 -0.0 0.0 -P 1.7075 5.1225 1.7075 0.0 -0.0 0.0 -P 5.1225 5.1225 5.1225 0.0 -0.0 0.0 -8 -Lattice="6.84 0.0 0.0 0.0 6.84 0.0 0.0 0.0 6.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.17302023 stress="-106.48794 0.0 -0.0 0.0 -106.48794 -0.0 -0.0 -0.0 -106.48794" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.42 0.0 3.42 0.0 0.0 -0.0 -In 0.0 3.42 3.42 0.0 -0.0 -0.0 -In 3.42 3.42 0.0 0.0 -0.0 0.0 -P 1.71 1.71 5.13 -0.0 0.0 -0.0 -P 5.13 1.71 1.71 -0.0 0.0 -0.0 -P 1.71 5.13 1.71 -0.0 -0.0 -0.0 -P 5.13 5.13 5.13 -0.0 -0.0 -0.0 -8 -Lattice="6.85 0.0 0.0 0.0 6.85 0.0 0.0 0.0 6.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.07976201 stress="-106.27531 -0.0 0.0 -0.0 -106.27531 -0.0 0.0 -0.0 -106.27531" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.425 0.0 3.425 0.0 -0.0 0.0 -In 0.0 3.425 3.425 0.0 -0.0 0.0 -In 3.425 3.425 0.0 -0.0 -0.0 -0.0 -P 1.7125 1.7125 5.1375 -0.0 -0.0 -0.0 -P 5.1375 1.7125 1.7125 0.0 0.0 -0.0 -P 1.7125 5.1375 1.7125 0.0 0.0 -0.0 -P 5.1375 5.1375 5.1375 -0.0 0.0 0.0 -8 -Lattice="6.86 0.0 0.0 0.0 6.86 0.0 0.0 0.0 6.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.98643212 stress="-106.03263 0.0 0.0 0.0 -106.03263 -0.0 0.0 -0.0 -106.03263" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.43 0.0 3.43 0.0 -0.0 -0.0 -In 0.0 3.43 3.43 0.0 -0.0 -0.0 -In 3.43 3.43 0.0 -0.0 0.0 -0.0 -P 1.715 1.715 5.145 0.0 -0.0 0.0 -P 5.145 1.715 1.715 0.0 -0.0 0.0 -P 1.715 5.145 1.715 0.0 -0.0 0.0 -P 5.145 5.145 5.145 0.0 -0.0 0.0 -8 -Lattice="6.87 0.0 0.0 0.0 6.87 0.0 0.0 0.0 6.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.89303281 stress="-105.79842 0.0 -0.0 0.0 -105.79842 0.0 -0.0 0.0 -105.79842" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.435 0.0 3.435 -0.0 -0.0 0.0 -In 0.0 3.435 3.435 0.0 0.0 0.0 -In 3.435 3.435 0.0 0.0 0.0 0.0 -P 1.7175 1.7175 5.1525 -0.0 -0.0 -0.0 -P 5.1525 1.7175 1.7175 -0.0 -0.0 -0.0 -P 1.7175 5.1525 1.7175 -0.0 -0.0 -0.0 -P 5.1525 5.1525 5.1525 -0.0 -0.0 -0.0 -8 -Lattice="6.88 0.0 0.0 0.0 6.88 0.0 0.0 0.0 6.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.7995724 stress="-105.52792 0.0 0.0 0.0 -105.52792 0.0 0.0 0.0 -105.52792" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.44 0.0 3.44 0.0 0.0 -0.0 -In 0.0 3.44 3.44 0.0 0.0 -0.0 -In 3.44 3.44 0.0 -0.0 -0.0 -0.0 -P 1.72 1.72 5.16 -0.0 0.0 0.0 -P 5.16 1.72 1.72 0.0 -0.0 0.0 -P 1.72 5.16 1.72 -0.0 0.0 -0.0 -P 5.16 5.16 5.16 -0.0 0.0 0.0 -8 -Lattice="6.89 0.0 0.0 0.0 6.89 0.0 0.0 0.0 6.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.70606552 stress="-105.32726 0.0 0.0 0.0 -105.32726 0.0 0.0 0.0 -105.32726" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.445 0.0 3.445 0.0 -0.0 0.0 -In 0.0 3.445 3.445 0.0 -0.0 0.0 -In 3.445 3.445 0.0 0.0 -0.0 0.0 -P 1.7225 1.7225 5.1675 -0.0 0.0 -0.0 -P 5.1675 1.7225 1.7225 -0.0 0.0 -0.0 -P 1.7225 5.1675 1.7225 -0.0 0.0 -0.0 -P 5.1675 5.1675 5.1675 -0.0 0.0 -0.0 -8 -Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.61253519 stress="-104.97663 0.0 -0.0 0.0 -104.97663 -0.0 -0.0 -0.0 -104.97663" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.45 0.0 3.45 0.0 0.0 0.0 -In 0.0 3.45 3.45 -0.0 -0.0 -0.0 -In 3.45 3.45 0.0 0.0 0.0 0.0 -P 1.725 1.725 5.175 -0.0 0.0 -0.0 -P 5.175 1.725 1.725 -0.0 -0.0 -0.0 -P 1.725 5.175 1.725 -0.0 0.0 -0.0 -P 5.175 5.175 5.175 -0.0 -0.0 0.0 -8 -Lattice="6.91 0.0 0.0 0.0 6.91 0.0 0.0 0.0 6.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.51893479 stress="-104.75835 -0.0 0.0 -0.0 -104.75835 -0.0 0.0 -0.0 -104.75835" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.455 0.0 3.455 -0.0 0.0 -0.0 -In 0.0 3.455 3.455 -0.0 0.0 0.0 -In 3.455 3.455 0.0 -0.0 -0.0 -0.0 -P 1.7275 1.7275 5.1825 -0.0 -0.0 0.0 -P 5.1825 1.7275 1.7275 0.0 -0.0 0.0 -P 1.7275 5.1825 1.7275 0.0 -0.0 0.0 -P 5.1825 5.1825 5.1825 0.0 0.0 0.0 -8 -Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46097964 stress="-103.77268 0.0 0.0 0.0 -103.77268 -0.0 0.0 -0.0 -103.77268" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.45 0.0 3.45 -0.0 -0.0 0.0 -In 0.0 3.45 3.45 -0.0 0.0 0.0 -In 3.45 3.45 0.0 -0.0 0.0 -0.0 -P 3.45 3.45 3.45 -0.0 0.0 -0.0 -P 3.45 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.45 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 3.45 0.0 0.0 -0.0 -8 -Lattice="6.92 0.0 0.0 0.0 6.92 0.0 0.0 0.0 6.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.4253319 stress="-104.64127 0.0 -0.0 0.0 -104.64127 0.0 -0.0 0.0 -104.64127" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.46 0.0 3.46 -0.0 -0.0 0.0 -In 0.0 3.46 3.46 0.0 -0.0 0.0 -In 3.46 3.46 0.0 0.0 0.0 0.0 -P 1.73 1.73 5.19 -0.0 0.0 -0.0 -P 5.19 1.73 1.73 -0.0 0.0 -0.0 -P 1.73 5.19 1.73 -0.0 0.0 -0.0 -P 5.19 5.19 5.19 -0.0 0.0 -0.0 -8 -Lattice="6.93 0.0 0.0 0.0 6.93 0.0 0.0 0.0 6.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.33169244 stress="-104.24059 0.0 -0.0 0.0 -104.24059 0.0 -0.0 0.0 -104.24059" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.465 0.0 3.465 0.0 -0.0 0.0 -In 0.0 3.465 3.465 0.0 -0.0 0.0 -In 3.465 3.465 0.0 0.0 -0.0 -0.0 -P 1.7325 1.7325 5.1975 -0.0 0.0 -0.0 -P 5.1975 1.7325 1.7325 -0.0 0.0 -0.0 -P 1.7325 5.1975 1.7325 -0.0 0.0 -0.0 -P 5.1975 5.1975 5.1975 -0.0 0.0 -0.0 -8 -Lattice="6.94 0.0 0.0 0.0 6.94 0.0 0.0 0.0 6.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23803137 stress="-103.93324 0.0 0.0 0.0 -103.93324 -0.0 0.0 -0.0 -103.93324" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.47 0.0 3.47 -0.0 0.0 -0.0 -In 0.0 3.47 3.47 -0.0 0.0 -0.0 -In 3.47 3.47 0.0 0.0 0.0 0.0 -P 1.735 1.735 5.205 0.0 -0.0 0.0 -P 5.205 1.735 1.735 -0.0 -0.0 0.0 -P 1.735 5.205 1.735 -0.0 -0.0 0.0 -P 5.205 5.205 5.205 -0.0 -0.0 -0.0 -8 -Lattice="6.95 0.0 0.0 0.0 6.95 0.0 0.0 0.0 6.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.14436083 stress="-103.64428 0.0 -0.0 0.0 -103.64428 0.0 -0.0 0.0 -103.64428" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.475 0.0 3.475 -0.0 -0.0 0.0 -In 0.0 3.475 3.475 0.0 -0.0 -0.0 -In 3.475 3.475 0.0 -0.0 0.0 0.0 -P 1.7375 1.7375 5.2125 0.0 -0.0 -0.0 -P 5.2125 1.7375 1.7375 0.0 -0.0 -0.0 -P 1.7375 5.2125 1.7375 0.0 -0.0 -0.0 -P 5.2125 5.2125 5.2125 0.0 -0.0 0.0 -8 -Lattice="6.96 0.0 0.0 0.0 6.96 0.0 0.0 0.0 6.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.05068709 stress="-103.44987 0.0 0.0 0.0 -103.44987 0.0 0.0 0.0 -103.44987" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.48 0.0 3.48 -0.0 0.0 0.0 -In 0.0 3.48 3.48 -0.0 0.0 0.0 -In 3.48 3.48 0.0 0.0 -0.0 0.0 -P 1.74 1.74 5.22 -0.0 -0.0 -0.0 -P 5.22 1.74 1.74 -0.0 0.0 -0.0 -P 1.74 5.22 1.74 -0.0 -0.0 -0.0 -P 5.22 5.22 5.22 -0.0 0.0 -0.0 -8 -Lattice="6.97 0.0 0.0 0.0 6.97 0.0 0.0 0.0 6.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.95700452 stress="-102.99688 0.0 0.0 0.0 -102.99688 0.0 0.0 0.0 -102.99688" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.485 0.0 3.485 0.0 -0.0 0.0 -In 0.0 3.485 3.485 0.0 -0.0 0.0 -In 3.485 3.485 0.0 0.0 -0.0 0.0 -P 1.7425 1.7425 5.2275 -0.0 0.0 -0.0 -P 5.2275 1.7425 1.7425 -0.0 0.0 -0.0 -P 1.7425 5.2275 1.7425 -0.0 0.0 -0.0 -P 5.2275 5.2275 5.2275 -0.0 0.0 -0.0 -8 -Lattice="6.98 0.0 0.0 0.0 6.98 0.0 0.0 0.0 6.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.86332188 stress="-102.75477 -0.0 -0.0 -0.0 -102.75477 0.0 -0.0 0.0 -102.75477" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.49 0.0 3.49 0.0 -0.0 0.0 -In 0.0 3.49 3.49 0.0 -0.0 0.0 -In 3.49 3.49 0.0 -0.0 -0.0 0.0 -P 1.745 1.745 5.235 -0.0 0.0 -0.0 -P 5.235 1.745 1.745 -0.0 0.0 -0.0 -P 1.745 5.235 1.745 -0.0 0.0 -0.0 -P 5.235 5.235 5.235 -0.0 0.0 -0.0 -8 -Lattice="6.99 0.0 0.0 0.0 6.99 0.0 0.0 0.0 6.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.7696645 stress="-102.54863 0.0 0.0 0.0 -102.54863 -0.0 0.0 -0.0 -102.54863" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.495 0.0 3.495 -0.0 -0.0 -0.0 -In 0.0 3.495 3.495 -0.0 -0.0 -0.0 -In 3.495 3.495 0.0 -0.0 0.0 -0.0 -P 1.7475 1.7475 5.2425 0.0 -0.0 0.0 -P 5.2425 1.7475 1.7475 0.0 -0.0 0.0 -P 1.7475 5.2425 1.7475 0.0 -0.0 0.0 -P 5.2425 5.2425 5.2425 0.0 -0.0 0.0 -8 -Lattice="4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89948088 stress="2325.4368 0.0 0.0 0.0 2325.4368 -0.0 0.0 -0.0 2325.4368" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.2 0.0 2.2 -0.0 0.0 0.0 -In 0.0 2.2 2.2 0.0 -0.0 0.0 -In 2.2 2.2 0.0 -0.0 -0.0 -0.0 -P 2.2 2.2 2.2 0.0 0.0 0.0 -P 2.2 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.2 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.2 -0.0 0.0 0.0 -8 -Lattice="4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.49028692 stress="1790.78521 -0.0 -0.0 -0.0 1790.78521 -0.0 -0.0 -0.0 1790.78521" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.25 0.0 2.25 0.0 0.0 0.0 -In 0.0 2.25 2.25 0.0 -0.0 0.0 -In 2.25 2.25 0.0 -0.0 -0.0 -0.0 -P 2.25 2.25 2.25 0.0 0.0 0.0 -P 2.25 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.25 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.25 0.0 0.0 0.0 -8 -Lattice="4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57465163 stress="1364.971 -0.0 -0.0 -0.0 1364.971 -0.0 -0.0 -0.0 1364.971" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.3 0.0 2.3 0.0 -0.0 0.0 -In 0.0 2.3 2.3 0.0 -0.0 -0.0 -In 2.3 2.3 0.0 -0.0 0.0 -0.0 -P 2.3 2.3 2.3 -0.0 -0.0 -0.0 -P 2.3 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 2.3 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.3 -0.0 -0.0 -0.0 -8 -Lattice="4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.39183412 stress="1027.9616 0.0 -0.0 0.0 1027.9616 -0.0 -0.0 -0.0 1027.9616" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.35 0.0 2.35 0.0 -0.0 -0.0 -In 0.0 2.35 2.35 -0.0 0.0 -0.0 -In 2.35 2.35 0.0 0.0 -0.0 -0.0 -P 2.35 2.35 2.35 0.0 -0.0 0.0 -P 2.35 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.35 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.35 0.0 0.0 0.0 -8 -Lattice="4.74 0.0 0.0 0.0 4.74 0.0 0.0 0.0 4.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.10117778 stress="1736.316 -0.0 0.0 -0.0 1736.316 -0.0 0.0 -0.0 1736.316" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.37 0.0 2.37 -0.0 0.0 -0.0 -In 0.0 2.37 2.37 -0.0 0.0 -0.0 -In 2.37 2.37 0.0 -0.0 -0.0 -0.0 -P 1.185 1.185 3.555 0.0 0.0 0.0 -P 3.555 1.185 1.185 0.0 0.0 0.0 -P 1.185 3.555 1.185 0.0 0.0 0.0 -P 3.555 3.555 3.555 0.0 0.0 0.0 -8 -Lattice="4.75 0.0 0.0 0.0 4.75 0.0 0.0 0.0 4.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82503199 stress="1695.57175 -0.0 -0.0 -0.0 1695.57175 0.0 -0.0 0.0 1695.57175" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.375 0.0 2.375 0.0 0.0 -0.0 -In 0.0 2.375 2.375 -0.0 -0.0 -0.0 -In 2.375 2.375 0.0 -0.0 -0.0 0.0 -P 1.1875 1.1875 3.5625 0.0 0.0 0.0 -P 3.5625 1.1875 1.1875 0.0 0.0 0.0 -P 1.1875 3.5625 1.1875 0.0 0.0 0.0 -P 3.5625 3.5625 3.5625 0.0 0.0 0.0 -8 -Lattice="4.76 0.0 0.0 0.0 4.76 0.0 0.0 0.0 4.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53495144 stress="1656.96463 -0.0 0.0 -0.0 1656.96463 -0.0 0.0 -0.0 1656.96463" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.38 0.0 2.38 0.0 -0.0 0.0 -In 0.0 2.38 2.38 0.0 0.0 0.0 -In 2.38 2.38 0.0 0.0 0.0 0.0 -P 1.19 1.19 3.57 -0.0 -0.0 -0.0 -P 3.57 1.19 1.19 -0.0 -0.0 -0.0 -P 1.19 3.57 1.19 -0.0 -0.0 -0.0 -P 3.57 3.57 3.57 -0.0 -0.0 -0.0 -8 -Lattice="4.77 0.0 0.0 0.0 4.77 0.0 0.0 0.0 4.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23116604 stress="1616.85594 -0.0 0.0 -0.0 1616.85594 -0.0 0.0 -0.0 1616.85594" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.385 0.0 2.385 0.0 -0.0 0.0 -In 0.0 2.385 2.385 -0.0 -0.0 0.0 -In 2.385 2.385 0.0 0.0 -0.0 0.0 -P 1.1925 1.1925 3.5775 -0.0 0.0 -0.0 -P 3.5775 1.1925 1.1925 -0.0 0.0 -0.0 -P 1.1925 3.5775 1.1925 -0.0 0.0 -0.0 -P 3.5775 3.5775 3.5775 -0.0 0.0 -0.0 -8 -Lattice="4.78 0.0 0.0 0.0 4.78 0.0 0.0 0.0 4.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.91385694 stress="1579.0655 -0.0 0.0 -0.0 1579.0655 -0.0 0.0 -0.0 1579.0655" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.39 0.0 2.39 -0.0 -0.0 0.0 -In 0.0 2.39 2.39 0.0 -0.0 -0.0 -In 2.39 2.39 0.0 0.0 0.0 -0.0 -P 1.195 1.195 3.585 -0.0 0.0 0.0 -P 3.585 1.195 1.195 -0.0 0.0 0.0 -P 1.195 3.585 1.195 -0.0 0.0 0.0 -P 3.585 3.585 3.585 -0.0 0.0 0.0 -8 -Lattice="4.79 0.0 0.0 0.0 4.79 0.0 0.0 0.0 4.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58325688 stress="1542.42537 0.0 0.0 0.0 1542.42537 -0.0 0.0 -0.0 1542.42537" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.395 0.0 2.395 0.0 -0.0 -0.0 -In 0.0 2.395 2.395 0.0 0.0 0.0 -In 2.395 2.395 0.0 -0.0 -0.0 0.0 -P 1.1975 1.1975 3.5925 -0.0 -0.0 -0.0 -P 3.5925 1.1975 1.1975 -0.0 0.0 -0.0 -P 1.1975 3.5925 1.1975 -0.0 0.0 -0.0 -P 3.5925 3.5925 3.5925 0.0 -0.0 -0.0 -8 -Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23951689 stress="1505.41297 0.0 0.0 0.0 1505.41297 0.0 0.0 0.0 1505.41297" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.4 0.0 2.4 0.0 -0.0 0.0 -In 0.0 2.4 2.4 0.0 -0.0 -0.0 -In 2.4 2.4 0.0 0.0 0.0 0.0 -P 1.2 1.2 3.6 -0.0 0.0 -0.0 -P 3.6 1.2 1.2 -0.0 0.0 -0.0 -P 1.2 3.6 1.2 -0.0 0.0 -0.0 -P 3.6 3.6 3.6 -0.0 0.0 -0.0 -8 -Lattice="4.81 0.0 0.0 0.0 4.81 0.0 0.0 0.0 4.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.88293767 stress="1469.36275 -0.0 -0.0 -0.0 1469.36275 0.0 -0.0 0.0 1469.36275" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.405 0.0 2.405 0.0 -0.0 0.0 -In 0.0 2.405 2.405 -0.0 0.0 0.0 -In 2.405 2.405 0.0 0.0 0.0 0.0 -P 1.2025 1.2025 3.6075 -0.0 -0.0 -0.0 -P 3.6075 1.2025 1.2025 -0.0 0.0 -0.0 -P 1.2025 3.6075 1.2025 -0.0 -0.0 -0.0 -P 3.6075 3.6075 3.6075 -0.0 -0.0 -0.0 -8 -Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.14301897 stress="759.11384 0.0 -0.0 0.0 759.11384 -0.0 -0.0 -0.0 759.11384" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.4 0.0 2.4 0.0 -0.0 -0.0 -In 0.0 2.4 2.4 0.0 -0.0 0.0 -In 2.4 2.4 0.0 -0.0 0.0 0.0 -P 2.4 2.4 2.4 0.0 0.0 -0.0 -P 2.4 0.0 0.0 0.0 -0.0 0.0 -P 0.0 2.4 0.0 0.0 -0.0 0.0 -P 0.0 0.0 2.4 0.0 0.0 0.0 -8 -Lattice="4.82 0.0 0.0 0.0 4.82 0.0 0.0 0.0 4.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.51365959 stress="1434.13966 0.0 0.0 0.0 1434.13966 -0.0 0.0 -0.0 1434.13966" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.41 0.0 2.41 0.0 0.0 0.0 -In 0.0 2.41 2.41 0.0 -0.0 0.0 -In 2.41 2.41 0.0 0.0 0.0 0.0 -P 1.205 1.205 3.615 -0.0 -0.0 -0.0 -P 3.615 1.205 1.205 -0.0 0.0 -0.0 -P 1.205 3.615 1.205 -0.0 -0.0 -0.0 -P 3.615 3.615 3.615 -0.0 -0.0 -0.0 -8 -Lattice="4.83 0.0 0.0 0.0 4.83 0.0 0.0 0.0 4.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13191396 stress="1400.69923 0.0 0.0 0.0 1400.69923 0.0 0.0 0.0 1400.69923" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.415 0.0 2.415 0.0 0.0 -0.0 -In 0.0 2.415 2.415 -0.0 0.0 0.0 -In 2.415 2.415 0.0 0.0 -0.0 0.0 -P 1.2075 1.2075 3.6225 0.0 -0.0 0.0 -P 3.6225 1.2075 1.2075 0.0 -0.0 0.0 -P 1.2075 3.6225 1.2075 0.0 -0.0 0.0 -P 3.6225 3.6225 3.6225 0.0 -0.0 0.0 -8 -Lattice="4.84 0.0 0.0 0.0 4.84 0.0 0.0 0.0 4.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7378373 stress="1366.95257 0.0 0.0 0.0 1366.95257 0.0 0.0 0.0 1366.95257" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.42 0.0 2.42 0.0 -0.0 0.0 -In 0.0 2.42 2.42 0.0 -0.0 0.0 -In 2.42 2.42 0.0 -0.0 0.0 -0.0 -P 1.21 1.21 3.63 -0.0 -0.0 -0.0 -P 3.63 1.21 1.21 -0.0 -0.0 -0.0 -P 1.21 3.63 1.21 -0.0 0.0 -0.0 -P 3.63 3.63 3.63 -0.0 -0.0 -0.0 -8 -Lattice="4.85 0.0 0.0 0.0 4.85 0.0 0.0 0.0 4.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33167358 stress="1333.66145 0.0 -0.0 0.0 1333.66145 -0.0 -0.0 -0.0 1333.66145" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.425 0.0 2.425 -0.0 -0.0 0.0 -In 0.0 2.425 2.425 -0.0 0.0 -0.0 -In 2.425 2.425 0.0 0.0 -0.0 0.0 -P 1.2125 1.2125 3.6375 0.0 -0.0 -0.0 -P 3.6375 1.2125 1.2125 0.0 0.0 -0.0 -P 1.2125 3.6375 1.2125 0.0 0.0 0.0 -P 3.6375 3.6375 3.6375 0.0 0.0 -0.0 -8 -Lattice="4.86 0.0 0.0 0.0 4.86 0.0 0.0 0.0 4.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91364266 stress="1301.28304 0.0 0.0 0.0 1301.28304 -0.0 0.0 -0.0 1301.28304" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.43 0.0 2.43 0.0 -0.0 0.0 -In 0.0 2.43 2.43 0.0 0.0 0.0 -In 2.43 2.43 0.0 0.0 0.0 -0.0 -P 1.215 1.215 3.645 -0.0 -0.0 -0.0 -P 3.645 1.215 1.215 -0.0 -0.0 -0.0 -P 1.215 3.645 1.215 -0.0 -0.0 -0.0 -P 3.645 3.645 3.645 -0.0 -0.0 -0.0 -8 -Lattice="4.87 0.0 0.0 0.0 4.87 0.0 0.0 0.0 4.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48381583 stress="1270.22011 0.0 -0.0 0.0 1270.22011 0.0 -0.0 0.0 1270.22011" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.435 0.0 2.435 -0.0 -0.0 0.0 -In 0.0 2.435 2.435 0.0 -0.0 0.0 -In 2.435 2.435 0.0 -0.0 0.0 -0.0 -P 1.2175 1.2175 3.6525 -0.0 -0.0 -0.0 -P 3.6525 1.2175 1.2175 0.0 -0.0 -0.0 -P 1.2175 3.6525 1.2175 0.0 -0.0 -0.0 -P 3.6525 3.6525 3.6525 -0.0 -0.0 -0.0 -8 -Lattice="4.88 0.0 0.0 0.0 4.88 0.0 0.0 0.0 4.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04244391 stress="1240.24126 0.0 0.0 0.0 1240.24126 -0.0 0.0 -0.0 1240.24126" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.44 0.0 2.44 -0.0 -0.0 0.0 -In 0.0 2.44 2.44 -0.0 0.0 0.0 -In 2.44 2.44 0.0 0.0 0.0 -0.0 -P 1.22 1.22 3.66 -0.0 -0.0 0.0 -P 3.66 1.22 1.22 -0.0 -0.0 0.0 -P 1.22 3.66 1.22 -0.0 -0.0 0.0 -P 3.66 3.66 3.66 -0.0 -0.0 0.0 -8 -Lattice="4.89 0.0 0.0 0.0 4.89 0.0 0.0 0.0 4.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58971605 stress="1208.68384 0.0 -0.0 0.0 1208.68384 0.0 -0.0 0.0 1208.68384" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.445 0.0 2.445 -0.0 -0.0 -0.0 -In 0.0 2.445 2.445 0.0 -0.0 -0.0 -In 2.445 2.445 0.0 0.0 0.0 -0.0 -P 1.2225 1.2225 3.6675 0.0 0.0 0.0 -P 3.6675 1.2225 1.2225 0.0 0.0 0.0 -P 1.2225 3.6675 1.2225 0.0 0.0 0.0 -P 3.6675 3.6675 3.6675 0.0 0.0 0.0 -8 -Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12573781 stress="1179.68383 0.0 0.0 0.0 1179.68383 -0.0 0.0 -0.0 1179.68383" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.45 0.0 2.45 0.0 0.0 0.0 -In 0.0 2.45 2.45 0.0 -0.0 0.0 -In 2.45 2.45 0.0 0.0 -0.0 0.0 -P 1.225 1.225 3.675 -0.0 0.0 -0.0 -P 3.675 1.225 1.225 -0.0 0.0 -0.0 -P 1.225 3.675 1.225 -0.0 0.0 -0.0 -P 3.675 3.675 3.675 -0.0 0.0 -0.0 -8 -Lattice="4.91 0.0 0.0 0.0 4.91 0.0 0.0 0.0 4.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6507896 stress="1150.13539 -0.0 -0.0 -0.0 1150.13539 -0.0 -0.0 -0.0 1150.13539" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.455 0.0 2.455 0.0 -0.0 -0.0 -In 0.0 2.455 2.455 0.0 0.0 -0.0 -In 2.455 2.455 0.0 -0.0 -0.0 0.0 -P 1.2275 1.2275 3.6825 0.0 0.0 0.0 -P 3.6825 1.2275 1.2275 0.0 0.0 0.0 -P 1.2275 3.6825 1.2275 0.0 0.0 0.0 -P 3.6825 3.6825 3.6825 0.0 0.0 0.0 -8 -Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.00130598 stress="547.10169 -0.0 -0.0 -0.0 547.10169 -0.0 -0.0 -0.0 547.10169" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.45 0.0 2.45 0.0 -0.0 -0.0 -In 0.0 2.45 2.45 0.0 0.0 0.0 -In 2.45 2.45 0.0 -0.0 -0.0 0.0 -P 2.45 2.45 2.45 -0.0 -0.0 -0.0 -P 2.45 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 2.45 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 2.45 -0.0 0.0 -0.0 -8 -Lattice="4.92 0.0 0.0 0.0 4.92 0.0 0.0 0.0 4.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.16497388 stress="1122.85368 -0.0 0.0 -0.0 1122.85368 -0.0 0.0 -0.0 1122.85368" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.46 0.0 2.46 -0.0 0.0 0.0 -In 0.0 2.46 2.46 -0.0 0.0 -0.0 -In 2.46 2.46 0.0 -0.0 -0.0 0.0 -P 1.23 1.23 3.69 -0.0 -0.0 -0.0 -P 3.69 1.23 1.23 -0.0 -0.0 -0.0 -P 1.23 3.69 1.23 -0.0 -0.0 -0.0 -P 3.69 3.69 3.69 -0.0 -0.0 -0.0 -8 -Lattice="4.93 0.0 0.0 0.0 4.93 0.0 0.0 0.0 4.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66845698 stress="1094.40583 -0.0 0.0 -0.0 1094.40583 -0.0 0.0 -0.0 1094.40583" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.465 0.0 2.465 -0.0 0.0 -0.0 -In 0.0 2.465 2.465 -0.0 0.0 -0.0 -In 2.465 2.465 0.0 -0.0 -0.0 -0.0 -P 1.2325 1.2325 3.6975 0.0 -0.0 0.0 -P 3.6975 1.2325 1.2325 0.0 -0.0 0.0 -P 1.2325 3.6975 1.2325 0.0 -0.0 0.0 -P 3.6975 3.6975 3.6975 0.0 -0.0 0.0 -8 -Lattice="4.94 0.0 0.0 0.0 4.94 0.0 0.0 0.0 4.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16144572 stress="1066.86285 0.0 -0.0 0.0 1066.86285 -0.0 -0.0 -0.0 1066.86285" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.47 0.0 2.47 -0.0 -0.0 -0.0 -In 0.0 2.47 2.47 -0.0 0.0 -0.0 -In 2.47 2.47 0.0 -0.0 0.0 -0.0 -P 1.235 1.235 3.705 0.0 -0.0 0.0 -P 3.705 1.235 1.235 0.0 0.0 0.0 -P 1.235 3.705 1.235 0.0 0.0 0.0 -P 3.705 3.705 3.705 0.0 -0.0 0.0 -8 -Lattice="4.95 0.0 0.0 0.0 4.95 0.0 0.0 0.0 4.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.64405994 stress="1040.26986 -0.0 0.0 -0.0 1040.26986 0.0 0.0 0.0 1040.26986" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.475 0.0 2.475 -0.0 -0.0 0.0 -In 0.0 2.475 2.475 0.0 0.0 -0.0 -In 2.475 2.475 0.0 -0.0 -0.0 -0.0 -P 1.2375 1.2375 3.7125 -0.0 0.0 0.0 -P 3.7125 1.2375 1.2375 0.0 0.0 0.0 -P 1.2375 3.7125 1.2375 0.0 0.0 0.0 -P 3.7125 3.7125 3.7125 -0.0 -0.0 0.0 -8 -Lattice="4.96 0.0 0.0 0.0 4.96 0.0 0.0 0.0 4.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1164565 stress="1013.83682 0.0 0.0 0.0 1013.83682 -0.0 0.0 -0.0 1013.83682" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.48 0.0 2.48 0.0 -0.0 0.0 -In 0.0 2.48 2.48 0.0 -0.0 -0.0 -In 2.48 2.48 0.0 0.0 -0.0 -0.0 -P 1.24 1.24 3.72 0.0 0.0 0.0 -P 3.72 1.24 1.24 -0.0 0.0 -0.0 -P 1.24 3.72 1.24 -0.0 0.0 -0.0 -P 3.72 3.72 3.72 -0.0 0.0 -0.0 -8 -Lattice="4.97 0.0 0.0 0.0 4.97 0.0 0.0 0.0 4.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5788357 stress="988.63604 -0.0 0.0 -0.0 988.63604 0.0 0.0 0.0 988.63604" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.485 0.0 2.485 0.0 -0.0 0.0 -In 0.0 2.485 2.485 0.0 -0.0 0.0 -In 2.485 2.485 0.0 -0.0 -0.0 -0.0 -P 1.2425 1.2425 3.7275 0.0 0.0 -0.0 -P 3.7275 1.2425 1.2425 -0.0 0.0 -0.0 -P 1.2425 3.7275 1.2425 -0.0 0.0 -0.0 -P 3.7275 3.7275 3.7275 0.0 0.0 -0.0 -8 -Lattice="4.98 0.0 0.0 0.0 4.98 0.0 0.0 0.0 4.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.0313324 stress="962.986 -0.0 -0.0 -0.0 962.986 0.0 -0.0 0.0 962.986" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.49 0.0 2.49 0.0 0.0 0.0 -In 0.0 2.49 2.49 -0.0 0.0 0.0 -In 2.49 2.49 0.0 0.0 -0.0 0.0 -P 1.245 1.245 3.735 -0.0 -0.0 -0.0 -P 3.735 1.245 1.245 -0.0 0.0 -0.0 -P 1.245 3.735 1.245 -0.0 -0.0 -0.0 -P 3.735 3.735 3.735 -0.0 -0.0 -0.0 -8 -Lattice="4.99 0.0 0.0 0.0 4.99 0.0 0.0 0.0 4.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.47411204 stress="938.34416 0.0 -0.0 0.0 938.34416 0.0 -0.0 0.0 938.34416" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.495 0.0 2.495 -0.0 0.0 0.0 -In 0.0 2.495 2.495 -0.0 -0.0 -0.0 -In 2.495 2.495 0.0 0.0 0.0 -0.0 -P 1.2475 1.2475 3.7425 0.0 -0.0 0.0 -P 3.7425 1.2475 1.2475 0.0 -0.0 0.0 -P 1.2475 3.7425 1.2475 0.0 -0.0 0.0 -P 3.7425 3.7425 3.7425 0.0 -0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz deleted file mode 100644 index 71ff7ddfc1..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz +++ /dev/null @@ -1,3460 +0,0 @@ -8 -Lattice="5.85 5.8511 0.143421197 0.0 5.85 0.687108912 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80095971 stress="604.24409 1.57599 162.16414 1.57599 -49.76964 -11.23143 162.16414 -11.23143 484.30139" pbc="T T T" -In 0.0 0.0 0.0 -5.001702 0.053334 -11.266622 -In 2.925 2.92555 2.99671 -5.001702 0.053334 -11.266622 -In 0.0 2.925 3.26855 -5.001702 0.053334 -11.266622 -In 2.925 5.85055 0.41527 -5.001702 0.053334 -11.266622 -P 1.4625 2.92528 4.59513 5.001702 -0.053334 11.266622 -P 4.3875 5.85082 1.74184 5.001702 -0.053334 11.266622 -P 1.4625 5.85027 2.01369 5.001702 -0.053334 11.266622 -P 4.3875 8.77582 5.0104 5.001702 -0.053334 11.266622 -8 -Lattice="5.85 5.8511 0.378650316 0.0 5.85 0.54397952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68039145 stress="567.82953 0.48856 48.918 0.48856 -50.19536 -7.36953 48.918 -7.36953 480.22975" pbc="T T T" -In 0.0 0.0 0.0 -1.498578 0.032541 -10.896329 -In 2.925 2.92555 3.11433 -1.498578 0.032541 -10.896329 -In 0.0 2.925 3.19699 -1.498578 0.032541 -10.896329 -In 2.925 5.85055 0.46131 -1.498578 0.032541 -10.896329 -P 1.4625 2.92528 4.61816 1.498578 -0.032541 10.896329 -P 4.3875 5.85082 1.88248 1.498578 -0.032541 10.896329 -P 1.4625 5.85027 1.96515 1.498578 -0.032541 10.896329 -P 4.3875 8.77582 5.07947 1.498578 -0.032541 10.896329 -8 -Lattice="5.85 5.8511 0.49106365 0.0 5.85 0.37656306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74847294 stress="567.18743 -0.06981 -33.71278 -0.06981 -51.69193 -5.14927 -33.71278 -5.14927 478.84838" pbc="T T T" -In 0.0 0.0 0.0 1.036124 0.02564 -10.865257 -In 2.925 2.92555 3.17053 1.036124 0.02564 -10.865257 -In 0.0 2.925 3.11328 1.036124 0.02564 -10.865257 -In 2.925 5.85055 0.43381 1.036124 0.02564 -10.865257 -P 1.4625 2.92528 4.60441 -1.036124 -0.02564 10.865257 -P 4.3875 5.85082 1.92494 -1.036124 -0.02564 10.865257 -P 1.4625 5.85027 1.86769 -1.036124 -0.02564 10.865257 -P 4.3875 8.77582 5.03822 -1.036124 -0.02564 10.865257 -8 -Lattice="5.85 5.8511 0.396062038 0.0 5.85 0.178417331 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66050137 stress="572.98635 -0.08213 -63.95697 -0.08213 -53.06257 -2.66026 -63.95697 -2.66026 478.24224" pbc="T T T" -In 0.0 0.0 0.0 1.972023 0.014845 -10.906473 -In 2.925 2.92555 3.12303 1.972023 0.014845 -10.906473 -In 0.0 2.925 3.01421 1.972023 0.014845 -10.906473 -In 2.925 5.85055 0.28724 1.972023 0.014845 -10.906473 -P 1.4625 2.92528 4.53112 -1.972023 -0.014845 10.906473 -P 4.3875 5.85082 1.80415 -1.972023 -0.014845 10.906473 -P 1.4625 5.85027 1.69533 -1.972023 -0.014845 10.906473 -P 4.3875 8.77582 4.81836 -1.972023 -0.014845 10.906473 -8 -Lattice="5.85 5.8511 0.637253448 0.0 5.85 0.04847952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72226746 stress="615.86193 -0.01174 -174.07785 -0.01174 -55.32225 -0.82696 -174.07785 -0.82696 481.18721" pbc="T T T" -In 0.0 0.0 0.0 5.424132 0.004458 -11.318226 -In 2.925 2.92555 3.24363 5.424132 0.004458 -11.318226 -In 0.0 2.925 2.94924 5.424132 0.004458 -11.318226 -In 2.925 5.85055 0.34287 5.424132 0.004458 -11.318226 -P 1.4625 2.92528 4.55893 -5.424132 -0.004458 11.318226 -P 4.3875 5.85082 1.95256 -5.424132 -0.004458 11.318226 -P 1.4625 5.85027 1.65817 -5.424132 -0.004458 11.318226 -P 4.3875 8.77582 4.9018 -5.424132 -0.004458 11.318226 -8 -Lattice="5.85 5.8511 0.184259034 0.0 5.85 0.418160549 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61280191 stress="572.74751 0.59732 69.00301 0.59732 -51.61091 -5.77227 69.00301 -5.77227 479.56982" pbc="T T T" -In 0.0 0.0 0.0 -2.121685 0.027297 -10.924386 -In 2.925 2.92555 3.01713 -2.121685 0.027297 -10.924386 -In 0.0 2.925 3.13408 -2.121685 0.027297 -10.924386 -In 2.925 5.85055 0.30121 -2.121685 0.027297 -10.924386 -P 1.4625 2.92528 4.5381 2.121685 -0.027297 10.924386 -P 4.3875 5.85082 1.70523 2.121685 -0.027297 10.924386 -P 1.4625 5.85027 1.82219 2.121685 -0.027297 10.924386 -P 4.3875 8.77582 4.83931 2.121685 -0.027297 10.924386 -8 -Lattice="5.85 5.8511 0.242705684 0.0 5.85 0.316548394 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77926611 stress="566.5123 0.26197 21.71362 0.26197 -52.08154 -4.36333 21.71362 -4.36333 478.39569" pbc="T T T" -In 0.0 0.0 0.0 -0.667863 0.022615 -10.851923 -In 2.925 2.92555 3.04635 -0.667863 0.022615 -10.851923 -In 0.0 2.925 3.08327 -0.667863 0.022615 -10.851923 -In 2.925 5.85055 0.27963 -0.667863 0.022615 -10.851923 -P 1.4625 2.92528 4.52731 0.667863 -0.022615 10.851923 -P 4.3875 5.85082 1.72367 0.667863 -0.022615 10.851923 -P 1.4625 5.85027 1.76059 0.667863 -0.022615 10.851923 -P 4.3875 8.77582 4.80694 0.667863 -0.022615 10.851923 -8 -Lattice="5.85 5.8511 0.083006589 0.0 5.85 0.13905345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80113601 stress="566.90763 0.18563 16.44363 0.18563 -52.8431 -2.04241 16.44363 -2.04241 477.54903" pbc="T T T" -In 0.0 0.0 0.0 -0.506597 0.01145 -10.84373 -In 2.925 2.92555 2.9665 -0.506597 0.01145 -10.84373 -In 0.0 2.925 2.99453 -0.506597 0.01145 -10.84373 -In 2.925 5.85055 0.11103 -0.506597 0.01145 -10.84373 -P 1.4625 2.92528 4.44302 0.506597 -0.01145 10.84373 -P 4.3875 5.85082 1.55952 0.506597 -0.01145 10.84373 -P 1.4625 5.85027 1.58754 0.506597 -0.01145 10.84373 -P 4.3875 8.77582 4.55405 0.506597 -0.01145 10.84373 -8 -Lattice="5.85 5.8511 0.304302103 0.0 5.85 0.543588324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58622087 stress="572.03562 0.65647 70.84108 0.65647 -50.37763 -7.51328 70.84108 -7.51328 480.54641" pbc="T T T" -In 0.0 0.0 0.0 -2.172167 0.033448 -10.93672 -In 2.925 2.92555 3.07715 -2.172167 0.033448 -10.93672 -In 0.0 2.925 3.19679 -2.172167 0.033448 -10.93672 -In 2.925 5.85055 0.42395 -2.172167 0.033448 -10.93672 -P 1.4625 2.92528 4.59947 2.172167 -0.033448 10.93672 -P 4.3875 5.85082 1.82662 2.172167 -0.033448 10.93672 -P 1.4625 5.85027 1.94627 2.172167 -0.033448 10.93672 -P 4.3875 8.77582 5.02342 2.172167 -0.033448 10.93672 -8 -Lattice="5.85 5.8511 0.43025536 0.0 5.85 0.424927281 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78332932 stress="564.99516 0.13222 -1.57382 0.13222 -51.20563 -5.68311 -1.57382 -5.68311 479.03802" pbc="T T T" -In 0.0 0.0 0.0 0.04813 0.027128 -10.850144 -In 2.925 2.92555 3.14013 0.04813 0.027128 -10.850144 -In 0.0 2.925 3.13746 0.04813 0.027128 -10.850144 -In 2.925 5.85055 0.42759 0.04813 0.027128 -10.850144 -P 1.4625 2.92528 4.6013 -0.04813 -0.027128 10.850144 -P 4.3875 5.85082 1.89142 -0.04813 -0.027128 10.850144 -P 1.4625 5.85027 1.88876 -0.04813 -0.027128 10.850144 -P 4.3875 8.77582 5.02889 -0.04813 -0.027128 10.850144 -8 -Lattice="5.85 5.8511 0.491474885 0.0 5.85 0.131066829 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40404938 stress="584.71819 -0.12093 -106.14936 -0.12093 -53.78539 -2.05125 -106.14936 -2.05125 479.11543" pbc="T T T" -In 0.0 0.0 0.0 3.280134 0.011311 -11.021137 -In 2.925 2.92555 3.17074 3.280134 0.011311 -11.021137 -In 0.0 2.925 2.99053 3.280134 0.011311 -11.021137 -In 2.925 5.85055 0.31127 3.280134 0.011311 -11.021137 -P 1.4625 2.92528 4.54314 -3.280134 -0.011311 11.021137 -P 4.3875 5.85082 1.86387 -3.280134 -0.011311 11.021137 -P 1.4625 5.85027 1.68367 -3.280134 -0.011311 11.021137 -P 4.3875 8.77582 4.85441 -3.280134 -0.011311 11.021137 -8 -Lattice="5.85 5.8511 0.143196605 0.0 5.85 0.275920282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74540916 stress="568.44074 0.33794 39.01398 0.33794 -52.41546 -3.87998 39.01398 -3.87998 478.30461" pbc="T T T" -In 0.0 0.0 0.0 -1.201022 0.020486 -10.867285 -In 2.925 2.92555 2.9966 -1.201022 0.020486 -10.867285 -In 0.0 2.925 3.06296 -1.201022 0.020486 -10.867285 -In 2.925 5.85055 0.20956 -1.201022 0.020486 -10.867285 -P 1.4625 2.92528 4.49228 1.201022 -0.020486 10.867285 -P 4.3875 5.85082 1.63888 1.201022 -0.020486 10.867285 -P 1.4625 5.85027 1.70524 1.201022 -0.020486 10.867285 -P 4.3875 8.77582 4.70184 1.201022 -0.020486 10.867285 -8 -Lattice="5.85 5.8511 0.400934489 0.0 5.85 0.254277887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73534983 stress="569.0983 -0.0649 -43.09399 -0.0649 -52.55451 -3.63762 -43.09399 -3.63762 478.24156" pbc="T T T" -In 0.0 0.0 0.0 1.327202 0.019655 -10.872041 -In 2.925 2.92555 3.12547 1.327202 0.019655 -10.872041 -In 0.0 2.925 3.05214 1.327202 0.019655 -10.872041 -In 2.925 5.85055 0.32761 1.327202 0.019655 -10.872041 -P 1.4625 2.92528 4.5513 -1.327202 -0.019655 10.872041 -P 4.3875 5.85082 1.82677 -1.327202 -0.019655 10.872041 -P 1.4625 5.85027 1.75344 -1.327202 -0.019655 10.872041 -P 4.3875 8.77582 4.87891 -1.327202 -0.019655 10.872041 -8 -Lattice="5.85 5.8511 0.06228147 0.0 5.85 0.044791138 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.8134127 stress="566.61412 0.13367 -5.12383 0.13367 -52.95124 -0.66905 -5.12383 -0.66905 477.31637" pbc="T T T" -In 0.0 0.0 0.0 0.158063 0.003864 -10.838772 -In 2.925 2.92555 2.95614 0.158063 0.003864 -10.838772 -In 0.0 2.925 2.9474 0.158063 0.003864 -10.838772 -In 2.925 5.85055 0.05354 0.158063 0.003864 -10.838772 -P 1.4625 2.92528 4.41427 -0.158063 -0.003864 10.838772 -P 4.3875 5.85082 1.52041 -0.158063 -0.003864 10.838772 -P 1.4625 5.85027 1.51166 -0.158063 -0.003864 10.838772 -P 4.3875 8.77582 4.4678 -0.158063 -0.003864 10.838772 -8 -Lattice="5.85 5.8511 0.690533414 0.0 5.85 0.344742581 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41797991 stress="582.52536 -0.46842 -102.01977 -0.46842 -52.63377 -5.0535 -102.01977 -5.0535 479.78657" pbc="T T T" -In 0.0 0.0 0.0 3.146416 0.024932 -11.009981 -In 2.925 2.92555 3.27027 3.146416 0.024932 -11.009981 -In 0.0 2.925 3.09737 3.146416 0.024932 -11.009981 -In 2.925 5.85055 0.51764 3.146416 0.024932 -11.009981 -P 1.4625 2.92528 4.64632 -3.146416 -0.024932 11.009981 -P 4.3875 5.85082 2.06659 -3.146416 -0.024932 11.009981 -P 1.4625 5.85027 1.89369 -3.146416 -0.024932 11.009981 -P 4.3875 8.77582 5.16396 -3.146416 -0.024932 11.009981 -8 -Lattice="5.85 5.8511 0.618399219 0.0 5.85 0.329963075 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53413003 stress="577.41775 -0.34952 -85.01092 -0.34952 -52.50672 -4.77028 -85.01092 -4.77028 479.32719" pbc="T T T" -In 0.0 0.0 0.0 2.61929 0.024101 -10.959617 -In 2.925 2.92555 3.2342 2.61929 0.024101 -10.959617 -In 0.0 2.925 3.08998 2.61929 0.024101 -10.959617 -In 2.925 5.85055 0.47418 2.61929 0.024101 -10.959617 -P 1.4625 2.92528 4.62459 -2.61929 -0.024101 10.959617 -P 4.3875 5.85082 2.00879 -2.61929 -0.024101 10.959617 -P 1.4625 5.85027 1.86457 -2.61929 -0.024101 10.959617 -P 4.3875 8.77582 5.09877 -2.61929 -0.024101 10.959617 -8 -Lattice="5.85 5.8511 0.359048536 0.0 5.85 0.53669505 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66826987 stress="568.48606 0.51503 52.55412 0.51503 -50.29954 -7.28706 52.55412 -7.28706 480.21504" pbc="T T T" -In 0.0 0.0 0.0 -1.610499 0.032311 -10.901402 -In 2.925 2.92555 3.10452 -1.610499 0.032311 -10.901402 -In 0.0 2.925 3.19335 -1.610499 0.032311 -10.901402 -In 2.925 5.85055 0.44787 -1.610499 0.032311 -10.901402 -P 1.4625 2.92528 4.61144 1.610499 -0.032311 10.901402 -P 4.3875 5.85082 1.86596 1.610499 -0.032311 10.901402 -P 1.4625 5.85027 1.95478 1.610499 -0.032311 10.901402 -P 4.3875 8.77582 5.05931 1.610499 -0.032311 10.901402 -8 -Lattice="5.85 5.8511 0.26411141 0.0 5.85 0.006194499 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60668646 stress="575.81549 0.13413 -75.79172 0.13413 -53.47146 -0.09704 -75.79172 -0.09704 478.19217" pbc="T T T" -In 0.0 0.0 0.0 2.339077 0.000894 -10.932208 -In 2.925 2.92555 3.05706 2.339077 0.000894 -10.932208 -In 0.0 2.925 2.9281 2.339077 0.000894 -10.932208 -In 2.925 5.85055 0.13515 2.339077 0.000894 -10.932208 -P 1.4625 2.92528 4.45508 -2.339077 -0.000894 10.932208 -P 4.3875 5.85082 1.66213 -2.339077 -0.000894 10.932208 -P 1.4625 5.85027 1.53317 -2.339077 -0.000894 10.932208 -P 4.3875 8.77582 4.59023 -2.339077 -0.000894 10.932208 -8 -Lattice="5.85 5.8511 0.223468784 0.0 5.85 0.283224105 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78856529 stress="566.44711 0.23103 17.56276 0.23103 -52.27106 -3.94715 17.56276 -3.94715 478.1891" pbc="T T T" -In 0.0 0.0 0.0 -0.540345 0.020931 -10.84803 -In 2.925 2.92555 3.03673 -0.540345 0.020931 -10.84803 -In 0.0 2.925 3.06661 -0.540345 0.020931 -10.84803 -In 2.925 5.85055 0.25335 -0.540345 0.020931 -10.84803 -P 1.4625 2.92528 4.51417 0.540345 -0.020931 10.84803 -P 4.3875 5.85082 1.70091 0.540345 -0.020931 10.84803 -P 1.4625 5.85027 1.73079 0.540345 -0.020931 10.84803 -P 4.3875 8.77582 4.76752 0.540345 -0.020931 10.84803 -8 -Lattice="5.85 5.8511 0.538643745 0.0 5.85 0.589151282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75078927 stress="563.97382 0.24403 14.95726 0.24403 -49.53731 -7.8847 14.95726 -7.8847 480.36991" pbc="T T T" -In 0.0 0.0 0.0 -0.457437 0.033934 -10.867176 -In 2.925 2.92555 3.19432 -0.457437 0.033934 -10.867176 -In 0.0 2.925 3.21958 -0.457437 0.033934 -10.867176 -In 2.925 5.85055 0.5639 -0.457437 0.033934 -10.867176 -P 1.4625 2.92528 4.66945 0.457437 -0.033934 10.867176 -P 4.3875 5.85082 2.01377 0.457437 -0.033934 10.867176 -P 1.4625 5.85027 2.03902 0.457437 -0.033934 10.867176 -P 4.3875 8.77582 5.23335 0.457437 -0.033934 10.867176 -8 -Lattice="5.85 5.8511 0.605328887 0.0 5.85 0.00957736 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6965478 stress="617.05776 0.11256 -176.15495 0.11256 -55.38683 -0.18794 -176.15495 -0.18794 481.2556" pbc="T T T" -In 0.0 0.0 0.0 5.491001 0.001581 -11.32948 -In 2.925 2.92555 3.22766 5.491001 0.001581 -11.32948 -In 0.0 2.925 2.92979 5.491001 0.001581 -11.32948 -In 2.925 5.85055 0.30745 5.491001 0.001581 -11.32948 -P 1.4625 2.92528 4.54123 -5.491001 -0.001581 11.32948 -P 4.3875 5.85082 1.91889 -5.491001 -0.001581 11.32948 -P 1.4625 5.85027 1.62102 -5.491001 -0.001581 11.32948 -P 4.3875 8.77582 4.84868 -5.491001 -0.001581 11.32948 -8 -Lattice="5.85 5.8511 0.200759262 0.0 5.85 0.192107478 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80734294 stress="566.3571 0.12849 -2.5306 0.12849 -52.66802 -2.76624 -2.5306 -2.76624 477.70341" pbc="T T T" -In 0.0 0.0 0.0 0.078101 0.015412 -10.840504 -In 2.925 2.92555 3.02538 0.078101 0.015412 -10.840504 -In 0.0 2.925 3.02105 0.078101 0.015412 -10.840504 -In 2.925 5.85055 0.19643 0.078101 0.015412 -10.840504 -P 1.4625 2.92528 4.48572 -0.078101 -0.015412 10.840504 -P 4.3875 5.85082 1.6611 -0.078101 -0.015412 10.840504 -P 1.4625 5.85027 1.65677 -0.078101 -0.015412 10.840504 -P 4.3875 8.77582 4.68215 -0.078101 -0.015412 10.840504 -8 -Lattice="5.85 5.8511 0.151095697 0.0 5.85 0.476266616 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44403239 stress="579.5162 0.83372 96.15571 0.83372 -51.37489 -6.74279 96.15571 -6.74279 480.51974" pbc="T T T" -In 0.0 0.0 0.0 -2.958099 0.030661 -10.997185 -In 2.925 2.92555 3.00055 -2.958099 0.030661 -10.997185 -In 0.0 2.925 3.16313 -2.958099 0.030661 -10.997185 -In 2.925 5.85055 0.31368 -2.958099 0.030661 -10.997185 -P 1.4625 2.92528 4.54434 2.958099 -0.030661 10.997185 -P 4.3875 5.85082 1.69489 2.958099 -0.030661 10.997185 -P 1.4625 5.85027 1.85747 2.958099 -0.030661 10.997185 -P 4.3875 8.77582 4.85802 2.958099 -0.030661 10.997185 -8 -Lattice="5.85 5.8511 0.561867624 0.0 5.85 0.594316576 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75459744 stress="563.71989 0.20798 9.60744 0.20798 -49.46394 -7.95291 9.60744 -7.95291 480.40335" pbc="T T T" -In 0.0 0.0 0.0 -0.29391 0.034143 -10.865666 -In 2.925 2.92555 3.20593 -0.29391 0.034143 -10.865666 -In 0.0 2.925 3.22216 -0.29391 0.034143 -10.865666 -In 2.925 5.85055 0.57809 -0.29391 0.034143 -10.865666 -P 1.4625 2.92528 4.67655 0.29391 -0.034143 10.865666 -P 4.3875 5.85082 2.03248 0.29391 -0.034143 10.865666 -P 1.4625 5.85027 2.0487 0.29391 -0.034143 10.865666 -P 4.3875 8.77582 5.25464 0.29391 -0.034143 10.865666 -8 -Lattice="5.85 5.8511 0.266917006 0.0 5.85 0.210514657 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79627044 stress="566.72629 0.07006 -16.54689 0.07006 -52.62409 -3.02034 -16.54689 -3.02034 477.8211" pbc="T T T" -In 0.0 0.0 0.0 0.509828 0.016737 -10.845318 -In 2.925 2.92555 3.05846 0.509828 0.016737 -10.845318 -In 0.0 2.925 3.03026 0.509828 0.016737 -10.845318 -In 2.925 5.85055 0.23872 0.509828 0.016737 -10.845318 -P 1.4625 2.92528 4.50686 -0.509828 -0.016737 10.845318 -P 4.3875 5.85082 1.71532 -0.509828 -0.016737 10.845318 -P 1.4625 5.85027 1.68712 -0.509828 -0.016737 10.845318 -P 4.3875 8.77582 4.74557 -0.509828 -0.016737 10.845318 -8 -Lattice="5.85 5.8511 0.654531592 0.0 5.85 0.413874056 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60324612 stress="573.23805 -0.33269 -71.0028 -0.33269 -51.6701 -5.78516 -71.0028 -5.78516 479.56317" pbc="T T T" -In 0.0 0.0 0.0 2.183183 0.027851 -10.928563 -In 2.925 2.92555 3.25227 2.183183 0.027851 -10.928563 -In 0.0 2.925 3.13194 2.183183 0.027851 -10.928563 -In 2.925 5.85055 0.5342 2.183183 0.027851 -10.928563 -P 1.4625 2.92528 4.6546 -2.183183 -0.027851 10.928563 -P 4.3875 5.85082 2.05687 -2.183183 -0.027851 10.928563 -P 1.4625 5.85027 1.93654 -2.183183 -0.027851 10.928563 -P 4.3875 8.77582 5.1888 -2.183183 -0.027851 10.928563 -8 -Lattice="5.85 5.8511 0.197445217 0.0 5.85 0.281248227 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77797969 stress="566.93755 0.26747 24.62996 0.26747 -52.30646 -3.92811 24.62996 -3.92811 478.21769" pbc="T T T" -In 0.0 0.0 0.0 -0.75793 0.02081 -10.852756 -In 2.925 2.92555 3.02372 -0.75793 0.02081 -10.852756 -In 0.0 2.925 3.06562 -0.75793 0.02081 -10.852756 -In 2.925 5.85055 0.23935 -0.75793 0.02081 -10.852756 -P 1.4625 2.92528 4.50717 0.75793 -0.02081 10.852756 -P 4.3875 5.85082 1.6809 0.75793 -0.02081 10.852756 -P 1.4625 5.85027 1.7228 0.75793 -0.02081 10.852756 -P 4.3875 8.77582 4.74652 0.75793 -0.02081 10.852756 -8 -Lattice="5.85 5.8511 0.630570605 0.0 5.85 0.117872566 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.98503897 stress="603.74743 -0.18434 -151.41553 -0.18434 -54.69893 -1.9251 -151.41553 -1.9251 480.46277" pbc="T T T" -In 0.0 0.0 0.0 4.700984 0.009916 -11.20415 -In 2.925 2.92555 3.24029 4.700984 0.009916 -11.20415 -In 0.0 2.925 2.98394 4.700984 0.009916 -11.20415 -In 2.925 5.85055 0.37422 4.700984 0.009916 -11.20415 -P 1.4625 2.92528 4.57461 -4.700984 -0.009916 11.20415 -P 4.3875 5.85082 1.9649 -4.700984 -0.009916 11.20415 -P 1.4625 5.85027 1.70855 -4.700984 -0.009916 11.20415 -P 4.3875 8.77582 4.94883 -4.700984 -0.009916 11.20415 -8 -Lattice="5.85 5.8511 0.294284391 0.0 5.85 0.640498465 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37037378 stress="579.88467 0.9358 102.95628 0.9358 -49.54935 -9.39131 102.95628 -9.39131 482.1016" pbc="T T T" -In 0.0 0.0 0.0 -3.154678 0.042227 -11.029483 -In 2.925 2.92555 3.07214 -3.154678 0.042227 -11.029483 -In 0.0 2.925 3.24525 -3.154678 0.042227 -11.029483 -In 2.925 5.85055 0.46739 -3.154678 0.042227 -11.029483 -P 1.4625 2.92528 4.6212 3.154678 -0.042227 11.029483 -P 4.3875 5.85082 1.84334 3.154678 -0.042227 11.029483 -P 1.4625 5.85027 2.01644 3.154678 -0.042227 11.029483 -P 4.3875 8.77582 5.08859 3.154678 -0.042227 11.029483 -8 -Lattice="5.85 5.8511 0.072744832 0.0 5.85 0.585299744 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92840077 stress="600.71998 1.43351 152.32328 1.43351 -51.01244 -9.16885 152.32328 -9.16885 483.02769" pbc="T T T" -In 0.0 0.0 0.0 -4.70441 0.042228 -11.215442 -In 2.925 2.92555 2.96137 -4.70441 0.042228 -11.215442 -In 0.0 2.925 3.21765 -4.70441 0.042228 -11.215442 -In 2.925 5.85055 0.32902 -4.70441 0.042228 -11.215442 -P 1.4625 2.92528 4.55201 4.70441 -0.042228 11.215442 -P 4.3875 5.85082 1.66338 4.70441 -0.042228 11.215442 -P 1.4625 5.85027 1.91966 4.70441 -0.042228 11.215442 -P 4.3875 8.77582 4.88103 4.70441 -0.042228 11.215442 -8 -Lattice="5.85 5.8511 0.437519315 0.0 5.85 0.568245688 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70860148 stress="566.18315 0.41373 38.70351 0.41373 -49.86437 -7.66315 38.70351 -7.66315 480.33471" pbc="T T T" -In 0.0 0.0 0.0 -1.184524 0.033409 -10.88471 -In 2.925 2.92555 3.14376 -1.184524 0.033409 -10.88471 -In 0.0 2.925 3.20912 -1.184524 0.033409 -10.88471 -In 2.925 5.85055 0.50288 -1.184524 0.033409 -10.88471 -P 1.4625 2.92528 4.63894 1.184524 -0.033409 10.88471 -P 4.3875 5.85082 1.9327 1.184524 -0.033409 10.88471 -P 1.4625 5.85027 1.99806 1.184524 -0.033409 10.88471 -P 4.3875 8.77582 5.14182 1.184524 -0.033409 10.88471 -8 -Lattice="5.85 5.8511 0.653734504 0.0 5.85 0.425555758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62007006 stress="572.31687 -0.31431 -67.33165 -0.31431 -51.52903 -5.91508 -67.33165 -5.91508 479.58056" pbc="T T T" -In 0.0 0.0 0.0 2.069436 0.028288 -10.921228 -In 2.925 2.92555 3.25187 2.069436 0.028288 -10.921228 -In 0.0 2.925 3.13778 2.069436 0.028288 -10.921228 -In 2.925 5.85055 0.53965 2.069436 0.028288 -10.921228 -P 1.4625 2.92528 4.65732 -2.069436 -0.028288 10.921228 -P 4.3875 5.85082 2.05919 -2.069436 -0.028288 10.921228 -P 1.4625 5.85027 1.9451 -2.069436 -0.028288 10.921228 -P 4.3875 8.77582 5.19697 -2.069436 -0.028288 10.921228 -8 -Lattice="5.85 5.8511 0.260214891 0.0 5.85 0.188527623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79181491 stress="567.07103 0.05897 -21.02842 0.05897 -52.7177 -2.72948 -21.02842 -2.72948 477.75105" pbc="T T T" -In 0.0 0.0 0.0 0.648053 0.015269 -10.84754 -In 2.925 2.92555 3.05511 0.648053 0.015269 -10.84754 -In 0.0 2.925 3.01926 0.648053 0.015269 -10.84754 -In 2.925 5.85055 0.22437 0.648053 0.015269 -10.84754 -P 1.4625 2.92528 4.49969 -0.648053 -0.015269 10.84754 -P 4.3875 5.85082 1.70479 -0.648053 -0.015269 10.84754 -P 1.4625 5.85027 1.66895 -0.648053 -0.015269 10.84754 -P 4.3875 8.77582 4.72406 -0.648053 -0.015269 10.84754 -8 -Lattice="5.85 5.8511 0.67674239 0.0 5.85 0.022943691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.46686581 stress="627.6805 0.06078 -193.48996 0.06078 -55.82395 -0.41775 -193.48996 -0.41775 481.8798" pbc="T T T" -In 0.0 0.0 0.0 6.050837 0.002595 -11.427111 -In 2.925 2.92555 3.26337 6.050837 0.002595 -11.427111 -In 0.0 2.925 2.93647 6.050837 0.002595 -11.427111 -In 2.925 5.85055 0.34984 6.050837 0.002595 -11.427111 -P 1.4625 2.92528 4.56242 -6.050837 -0.002595 11.427111 -P 4.3875 5.85082 1.97579 -6.050837 -0.002595 11.427111 -P 1.4625 5.85027 1.64889 -6.050837 -0.002595 11.427111 -P 4.3875 8.77582 4.91226 -6.050837 -0.002595 11.427111 -8 -Lattice="5.85 5.8511 0.516421328 0.0 5.85 0.117563184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31273123 stress="588.87836 -0.11662 -117.55323 -0.11662 -54.01716 -1.86532 -117.55323 -1.86532 479.4155" pbc="T T T" -In 0.0 0.0 0.0 3.635942 0.010228 -11.061544 -In 2.925 2.92555 3.18321 3.635942 0.010228 -11.061544 -In 0.0 2.925 2.98378 3.635942 0.010228 -11.061544 -In 2.925 5.85055 0.31699 3.635942 0.010228 -11.061544 -P 1.4625 2.92528 4.546 -3.635942 -0.010228 11.061544 -P 4.3875 5.85082 1.87921 -3.635942 -0.010228 11.061544 -P 1.4625 5.85027 1.67978 -3.635942 -0.010228 11.061544 -P 4.3875 8.77582 4.86299 -3.635942 -0.010228 11.061544 -8 -Lattice="5.85 5.8511 0.439233735 0.0 5.85 0.246829964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68749049 stress="571.30629 -0.12128 -56.56257 -0.12128 -52.70049 -3.57571 -56.56257 -3.57571 478.39134" pbc="T T T" -In 0.0 0.0 0.0 1.74264 0.019307 -10.893433 -In 2.925 2.92555 3.14462 1.74264 0.019307 -10.893433 -In 0.0 2.925 3.04841 1.74264 0.019307 -10.893433 -In 2.925 5.85055 0.34303 1.74264 0.019307 -10.893433 -P 1.4625 2.92528 4.55902 -1.74264 -0.019307 10.893433 -P 4.3875 5.85082 1.85363 -1.74264 -0.019307 10.893433 -P 1.4625 5.85027 1.75743 -1.74264 -0.019307 10.893433 -P 4.3875 8.77582 4.90205 -1.74264 -0.019307 10.893433 -8 -Lattice="5.85 5.8511 0.34354125 0.0 5.85 0.265276935 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78234842 stress="566.90463 0.02528 -22.98421 0.02528 -52.38439 -3.74049 -22.98421 -3.74049 478.12358" pbc="T T T" -In 0.0 0.0 0.0 0.707679 0.020151 -10.850986 -In 2.925 2.92555 3.09677 0.707679 0.020151 -10.850986 -In 0.0 2.925 3.05764 0.707679 0.020151 -10.850986 -In 2.925 5.85055 0.30441 0.707679 0.020151 -10.850986 -P 1.4625 2.92528 4.5397 -0.707679 -0.020151 10.850986 -P 4.3875 5.85082 1.78648 -0.707679 -0.020151 10.850986 -P 1.4625 5.85027 1.74734 -0.707679 -0.020151 10.850986 -P 4.3875 8.77582 4.84411 -0.707679 -0.020151 10.850986 -8 -Lattice="5.85 5.8511 0.028493473 0.0 5.85 0.274433667 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61129142 stress="574.48211 0.50074 72.38346 0.50074 -52.71905 -3.94136 72.38346 -3.94136 478.79499" pbc="T T T" -In 0.0 0.0 0.0 -2.230463 0.020339 -10.926668 -In 2.925 2.92555 2.93925 -2.230463 0.020339 -10.926668 -In 0.0 2.925 3.06222 -2.230463 0.020339 -10.926668 -In 2.925 5.85055 0.15146 -2.230463 0.020339 -10.926668 -P 1.4625 2.92528 4.46323 2.230463 -0.020339 10.926668 -P 4.3875 5.85082 1.55248 2.230463 -0.020339 10.926668 -P 1.4625 5.85027 1.67545 2.230463 -0.020339 10.926668 -P 4.3875 8.77582 4.6147 2.230463 -0.020339 10.926668 -8 -Lattice="5.85 5.8511 0.353926878 0.0 5.85 0.620895011 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52820447 stress="573.26941 0.72834 79.28597 0.72834 -49.53794 -8.78007 79.28597 -8.78007 481.39571" pbc="T T T" -In 0.0 0.0 0.0 -2.426237 0.038755 -10.962604 -In 2.925 2.92555 3.10196 -2.426237 0.038755 -10.962604 -In 0.0 2.925 3.23545 -2.426237 0.038755 -10.962604 -In 2.925 5.85055 0.48741 -2.426237 0.038755 -10.962604 -P 1.4625 2.92528 4.63121 2.426237 -0.038755 10.962604 -P 4.3875 5.85082 1.88317 2.426237 -0.038755 10.962604 -P 1.4625 5.85027 2.01665 2.426237 -0.038755 10.962604 -P 4.3875 8.77582 5.11862 2.426237 -0.038755 10.962604 -8 -Lattice="5.85 5.8511 0.352617596 0.0 5.85 0.409976477 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77505826 stress="565.56336 0.25227 16.89315 0.25227 -51.35724 -5.50348 16.89315 -5.50348 478.96652" pbc="T T T" -In 0.0 0.0 0.0 -0.519 0.026542 -10.853672 -In 2.925 2.92555 3.10131 -0.519 0.026542 -10.853672 -In 0.0 2.925 3.12999 -0.519 0.026542 -10.853672 -In 2.925 5.85055 0.3813 -0.519 0.026542 -10.853672 -P 1.4625 2.92528 4.57815 0.519 -0.026542 10.853672 -P 4.3875 5.85082 1.82946 0.519 -0.026542 10.853672 -P 1.4625 5.85027 1.85814 0.519 -0.026542 10.853672 -P 4.3875 8.77582 4.95945 0.519 -0.026542 10.853672 -8 -Lattice="5.85 5.8511 0.403825184 0.0 5.85 0.639115886 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57500616 stress="570.86493 0.64809 69.91764 0.64809 -49.21491 -8.97232 69.91764 -8.97232 481.39288" pbc="T T T" -In 0.0 0.0 0.0 -2.136893 0.039214 -10.943047 -In 2.925 2.92555 3.12691 -2.136893 0.039214 -10.943047 -In 0.0 2.925 3.24456 -2.136893 0.039214 -10.943047 -In 2.925 5.85055 0.52147 -2.136893 0.039214 -10.943047 -P 1.4625 2.92528 4.64824 2.136893 -0.039214 10.943047 -P 4.3875 5.85082 1.92515 2.136893 -0.039214 10.943047 -P 1.4625 5.85027 2.04279 2.136893 -0.039214 10.943047 -P 4.3875 8.77582 5.16971 2.136893 -0.039214 10.943047 -8 -Lattice="5.85 5.8511 0.335566845 0.0 5.85 0.592488947 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55015461 stress="572.80518 0.70491 76.20986 0.70491 -49.86045 -8.30013 76.20986 -8.30013 481.07309" pbc="T T T" -In 0.0 0.0 0.0 -2.333919 0.036661 -10.952872 -In 2.925 2.92555 3.09278 -2.333919 0.036661 -10.952872 -In 0.0 2.925 3.22124 -2.333919 0.036661 -10.952872 -In 2.925 5.85055 0.46403 -2.333919 0.036661 -10.952872 -P 1.4625 2.92528 4.61951 2.333919 -0.036661 10.952872 -P 4.3875 5.85082 1.8623 2.333919 -0.036661 10.952872 -P 1.4625 5.85027 1.99076 2.333919 -0.036661 10.952872 -P 4.3875 8.77582 5.08354 2.333919 -0.036661 10.952872 -8 -Lattice="5.85 5.8511 0.382119451 0.0 5.85 0.007353346 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37420108 stress="586.2457 0.13209 -110.37407 0.13209 -54.00342 -0.12452 -110.37407 -0.12452 479.10857" pbc="T T T" -In 0.0 0.0 0.0 3.412711 0.001148 -11.035612 -In 2.925 2.92555 3.11606 3.412711 0.001148 -11.035612 -In 0.0 2.925 2.92868 3.412711 0.001148 -11.035612 -In 2.925 5.85055 0.19474 3.412711 0.001148 -11.035612 -P 1.4625 2.92528 4.48487 -3.412711 -0.001148 11.035612 -P 4.3875 5.85082 1.75093 -3.412711 -0.001148 11.035612 -P 1.4625 5.85027 1.56354 -3.412711 -0.001148 11.035612 -P 4.3875 8.77582 4.6796 -3.412711 -0.001148 11.035612 -8 -Lattice="5.85 5.8511 0.206300253 0.0 5.85 0.359698976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7179035 stress="568.76117 0.41487 45.1634 0.41487 -51.89669 -4.93769 45.1634 -4.93769 478.84957" pbc="T T T" -In 0.0 0.0 0.0 -1.388918 0.024623 -10.878714 -In 2.925 2.92555 3.02815 -1.388918 0.024623 -10.878714 -In 0.0 2.925 3.10485 -1.388918 0.024623 -10.878714 -In 2.925 5.85055 0.283 -1.388918 0.024623 -10.878714 -P 1.4625 2.92528 4.529 1.388918 -0.024623 10.878714 -P 4.3875 5.85082 1.70715 1.388918 -0.024623 10.878714 -P 1.4625 5.85027 1.78385 1.388918 -0.024623 10.878714 -P 4.3875 8.77582 4.812 1.388918 -0.024623 10.878714 -8 -Lattice="5.85 5.8511 0.652783795 0.0 5.85 0.400224038 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58658856 stress="574.1778 -0.34764 -74.50104 -0.34764 -51.82477 -5.6287 -74.50104 -5.6287 479.53752" pbc="T T T" -In 0.0 0.0 0.0 2.29175 0.02731 -10.935892 -In 2.925 2.92555 3.25139 2.29175 0.02731 -10.935892 -In 0.0 2.925 3.12511 2.29175 0.02731 -10.935892 -In 2.925 5.85055 0.5265 2.29175 0.02731 -10.935892 -P 1.4625 2.92528 4.65075 -2.29175 -0.02731 10.935892 -P 4.3875 5.85082 2.05214 -2.29175 -0.02731 10.935892 -P 1.4625 5.85027 1.92586 -2.29175 -0.02731 10.935892 -P 4.3875 8.77582 5.17726 -2.29175 -0.02731 10.935892 -8 -Lattice="5.85 5.8511 0.378911672 0.0 5.85 0.424010442 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77718203 stress="565.28155 0.2306 13.28603 0.2306 -51.22746 -5.67569 13.28603 -5.67569 479.04944" pbc="T T T" -In 0.0 0.0 0.0 -0.408084 0.027056 -10.852802 -In 2.925 2.92555 3.11446 -0.408084 0.027056 -10.852802 -In 0.0 2.925 3.13701 -0.408084 0.027056 -10.852802 -In 2.925 5.85055 0.40146 -0.408084 0.027056 -10.852802 -P 1.4625 2.92528 4.58823 0.408084 -0.027056 10.852802 -P 4.3875 5.85082 1.85269 0.408084 -0.027056 10.852802 -P 1.4625 5.85027 1.87524 0.408084 -0.027056 10.852802 -P 4.3875 8.77582 4.98969 0.408084 -0.027056 10.852802 -8 -Lattice="5.85 5.8511 0.636126891 0.0 5.85 0.592827212 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75225185 stress="563.8421 0.0519 -12.84108 0.0519 -49.48859 -7.94044 -12.84108 -7.94044 480.39732" pbc="T T T" -In 0.0 0.0 0.0 0.391989 0.034221 -10.866631 -In 2.925 2.92555 3.24306 0.391989 0.034221 -10.866631 -In 0.0 2.925 3.22141 0.391989 0.034221 -10.866631 -In 2.925 5.85055 0.61448 0.391989 0.034221 -10.866631 -P 1.4625 2.92528 4.69474 -0.391989 -0.034221 10.866631 -P 4.3875 5.85082 2.0878 -0.391989 -0.034221 10.866631 -P 1.4625 5.85027 2.06615 -0.391989 -0.034221 10.866631 -P 4.3875 8.77582 5.30922 -0.391989 -0.034221 10.866631 -8 -Lattice="5.85 5.8511 0.280319087 0.0 5.85 0.354529618 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77487112 stress="566.27039 0.27198 21.83457 0.27198 -51.81672 -4.82817 21.83457 -4.82817 478.62606" pbc="T T T" -In 0.0 0.0 0.0 -0.671366 0.024306 -10.853663 -In 2.925 2.92555 3.06516 -0.671366 0.024306 -10.853663 -In 0.0 2.925 3.10226 -0.671366 0.024306 -10.853663 -In 2.925 5.85055 0.31742 -0.671366 0.024306 -10.853663 -P 1.4625 2.92528 4.54621 0.671366 -0.024306 10.853663 -P 4.3875 5.85082 1.76137 0.671366 -0.024306 10.853663 -P 1.4625 5.85027 1.79848 0.671366 -0.024306 10.853663 -P 4.3875 8.77582 4.86364 0.671366 -0.024306 10.853663 -8 -Lattice="5.85 5.8511 0.532720014 0.0 5.85 0.63826463 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71489311 stress="564.71716 0.35734 31.33445 0.35734 -48.97515 -8.67174 31.33445 -8.67174 480.91802" pbc="T T T" -In 0.0 0.0 0.0 -0.95644 0.036937 -10.883701 -In 2.925 2.92555 3.19136 -0.95644 0.036937 -10.883701 -In 0.0 2.925 3.24413 -0.95644 0.036937 -10.883701 -In 2.925 5.85055 0.58549 -0.95644 0.036937 -10.883701 -P 1.4625 2.92528 4.68025 0.95644 -0.036937 10.883701 -P 4.3875 5.85082 2.02161 0.95644 -0.036937 10.883701 -P 1.4625 5.85027 2.07438 0.95644 -0.036937 10.883701 -P 4.3875 8.77582 5.26574 0.95644 -0.036937 10.883701 -8 -Lattice="5.85 5.8511 0.677725732 0.0 5.85 0.536963395 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70510716 stress="566.8327 -0.15485 -41.65344 -0.15485 -50.23068 -7.2523 -41.65344 -7.2523 480.0908" pbc="T T T" -In 0.0 0.0 0.0 1.275267 0.032394 -10.885599 -In 2.925 2.92555 3.26386 1.275267 0.032394 -10.885599 -In 0.0 2.925 3.19348 1.275267 0.032394 -10.885599 -In 2.925 5.85055 0.60734 1.275267 0.032394 -10.885599 -P 1.4625 2.92528 4.69117 -1.275267 -0.032394 10.885599 -P 4.3875 5.85082 2.10504 -1.275267 -0.032394 10.885599 -P 1.4625 5.85027 2.03465 -1.275267 -0.032394 10.885599 -P 4.3875 8.77582 5.29852 -1.275267 -0.032394 10.885599 -8 -Lattice="5.85 5.8511 0.0345585 0.0 5.85 0.01228257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81319946 stress="566.65327 0.13711 -6.52736 0.13711 -52.96362 -0.18395 -6.52736 -0.18395 477.30116" pbc="T T T" -In 0.0 0.0 0.0 0.201316 0.001087 -10.838943 -In 2.925 2.92555 2.94228 0.201316 0.001087 -10.838943 -In 0.0 2.925 2.93114 0.201316 0.001087 -10.838943 -In 2.925 5.85055 0.02342 0.201316 0.001087 -10.838943 -P 1.4625 2.92528 4.39921 -0.201316 -0.001087 10.838943 -P 4.3875 5.85082 1.49149 -0.201316 -0.001087 10.838943 -P 1.4625 5.85027 1.48035 -0.201316 -0.001087 10.838943 -P 4.3875 8.77582 4.42263 -0.201316 -0.001087 10.838943 -8 -Lattice="5.85 5.8511 0.207112874 0.0 5.85 0.033119345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72005006 stress="570.75084 0.10621 -51.06192 0.10621 -53.19285 -0.50461 -51.06192 -0.50461 477.71065" pbc="T T T" -In 0.0 0.0 0.0 1.574862 0.003102 -10.881087 -In 2.925 2.92555 3.02856 1.574862 0.003102 -10.881087 -In 0.0 2.925 2.94156 1.574862 0.003102 -10.881087 -In 2.925 5.85055 0.12012 1.574862 0.003102 -10.881087 -P 1.4625 2.92528 4.44756 -1.574862 -0.003102 10.881087 -P 4.3875 5.85082 1.62611 -1.574862 -0.003102 10.881087 -P 1.4625 5.85027 1.53912 -1.574862 -0.003102 10.881087 -P 4.3875 8.77582 4.56767 -1.574862 -0.003102 10.881087 -8 -Lattice="5.85 5.8511 0.332599624 0.0 5.85 0.341575115 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79330401 stress="565.60374 0.15633 2.64182 0.15633 -51.86947 -4.66242 2.64182 -4.66242 478.4904" pbc="T T T" -In 0.0 0.0 0.0 -0.081212 0.023774 -10.845586 -In 2.925 2.92555 3.0913 -0.081212 0.023774 -10.845586 -In 0.0 2.925 3.09579 -0.081212 0.023774 -10.845586 -In 2.925 5.85055 0.33709 -0.081212 0.023774 -10.845586 -P 1.4625 2.92528 4.55604 0.081212 -0.023774 10.845586 -P 4.3875 5.85082 1.79734 0.081212 -0.023774 10.845586 -P 1.4625 5.85027 1.80183 0.081212 -0.023774 10.845586 -P 4.3875 8.77582 4.89313 0.081212 -0.023774 10.845586 -8 -Lattice="5.85 5.8511 0.470192569 0.0 5.85 0.170475135 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52778204 stress="578.98972 -0.14501 -88.19467 -0.14501 -53.39082 -2.60248 -88.19467 -2.60248 478.74269" pbc="T T T" -In 0.0 0.0 0.0 2.721909 0.014321 -10.965696 -In 2.925 2.92555 3.1601 2.721909 0.014321 -10.965696 -In 0.0 2.925 3.01024 2.721909 0.014321 -10.965696 -In 2.925 5.85055 0.32033 2.721909 0.014321 -10.965696 -P 1.4625 2.92528 4.54767 -2.721909 -0.014321 10.965696 -P 4.3875 5.85082 1.85776 -2.721909 -0.014321 10.965696 -P 1.4625 5.85027 1.7079 -2.721909 -0.014321 10.965696 -P 4.3875 8.77582 4.868 -2.721909 -0.014321 10.965696 -8 -Lattice="5.85 5.8511 0.374494321 0.0 5.85 0.163314998 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67017106 stress="572.62819 -0.05902 -62.04263 -0.05902 -53.09005 -2.44289 -62.04263 -2.44289 478.15838" pbc="T T T" -In 0.0 0.0 0.0 1.913104 0.013734 -10.902373 -In 2.925 2.92555 3.11225 1.913104 0.013734 -10.902373 -In 0.0 2.925 3.00666 1.913104 0.013734 -10.902373 -In 2.925 5.85055 0.2689 1.913104 0.013734 -10.902373 -P 1.4625 2.92528 4.52195 -1.913104 -0.013734 10.902373 -P 4.3875 5.85082 1.7842 -1.913104 -0.013734 10.902373 -P 1.4625 5.85027 1.67861 -1.913104 -0.013734 10.902373 -P 4.3875 8.77582 4.79086 -1.913104 -0.013734 10.902373 -8 -Lattice="5.85 5.8511 0.276762606 0.0 5.85 0.646943625 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31454982 stress="582.23061 1.00312 110.12913 1.00312 -49.55359 -9.60333 110.12913 -9.60333 482.34412" pbc="T T T" -In 0.0 0.0 0.0 -3.376209 0.043484 -11.053036 -In 2.925 2.92555 3.06338 -3.376209 0.043484 -11.053036 -In 0.0 2.925 3.24847 -3.376209 0.043484 -11.053036 -In 2.925 5.85055 0.46185 -3.376209 0.043484 -11.053036 -P 1.4625 2.92528 4.61843 3.376209 -0.043484 11.053036 -P 4.3875 5.85082 1.83181 3.376209 -0.043484 11.053036 -P 1.4625 5.85027 2.0169 3.376209 -0.043484 11.053036 -P 4.3875 8.77582 5.08028 3.376209 -0.043484 11.053036 -8 -Lattice="5.85 5.8511 0.579433129 0.0 5.85 0.157977665 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25209125 stress="591.49438 -0.22174 -124.28625 -0.22174 -54.03767 -2.49977 -124.28625 -2.49977 479.68414" pbc="T T T" -In 0.0 0.0 0.0 3.846004 0.013218 -11.087234 -In 2.925 2.92555 3.21472 3.846004 0.013218 -11.087234 -In 0.0 2.925 3.00399 3.846004 0.013218 -11.087234 -In 2.925 5.85055 0.36871 3.846004 0.013218 -11.087234 -P 1.4625 2.92528 4.57185 -3.846004 -0.013218 11.087234 -P 4.3875 5.85082 1.93657 -3.846004 -0.013218 11.087234 -P 1.4625 5.85027 1.72584 -3.846004 -0.013218 11.087234 -P 4.3875 8.77582 4.94056 -3.846004 -0.013218 11.087234 -8 -Lattice="5.85 5.8511 0.565257988 0.0 5.85 0.147038716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26131527 stress="591.11425 -0.19425 -123.31882 -0.19425 -54.05329 -2.33238 -123.31882 -2.33238 479.63165" pbc="T T T" -In 0.0 0.0 0.0 3.81587 0.012426 -11.083471 -In 2.925 2.92555 3.20763 3.81587 0.012426 -11.083471 -In 0.0 2.925 2.99852 3.81587 0.012426 -11.083471 -In 2.925 5.85055 0.35615 3.81587 0.012426 -11.083471 -P 1.4625 2.92528 4.56557 -3.81587 -0.012426 11.083471 -P 4.3875 5.85082 1.9232 -3.81587 -0.012426 11.083471 -P 1.4625 5.85027 1.71409 -3.81587 -0.012426 11.083471 -P 4.3875 8.77582 4.92172 -3.81587 -0.012426 11.083471 -8 -Lattice="5.85 5.8511 0.501270106 0.0 5.85 0.072286706 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23576264 stress="592.4452 -0.02639 -126.48677 -0.02639 -54.262 -1.16885 -126.48677 -1.16885 479.63023" pbc="T T T" -In 0.0 0.0 0.0 3.915931 0.006606 -11.095965 -In 2.925 2.92555 3.17564 3.915931 0.006606 -11.095965 -In 0.0 2.925 2.96114 3.915931 0.006606 -11.095965 -In 2.925 5.85055 0.28678 3.915931 0.006606 -11.095965 -P 1.4625 2.92528 4.53089 -3.915931 -0.006606 11.095965 -P 4.3875 5.85082 1.85652 -3.915931 -0.006606 11.095965 -P 1.4625 5.85027 1.64203 -3.915931 -0.006606 11.095965 -P 4.3875 8.77582 4.81767 -3.915931 -0.006606 11.095965 -8 -Lattice="5.85 5.8511 0.270031808 0.0 5.85 0.517236337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57834149 stress="572.81942 0.66876 73.12751 0.66876 -50.68542 -7.1492 73.12751 -7.1492 480.36949" pbc="T T T" -In 0.0 0.0 0.0 -2.244173 0.032119 -10.939761 -In 2.925 2.92555 3.06002 -2.244173 0.032119 -10.939761 -In 0.0 2.925 3.18362 -2.244173 0.032119 -10.939761 -In 2.925 5.85055 0.39363 -2.244173 0.032119 -10.939761 -P 1.4625 2.92528 4.58432 2.244173 -0.032119 10.939761 -P 4.3875 5.85082 1.79433 2.244173 -0.032119 10.939761 -P 1.4625 5.85027 1.91794 2.244173 -0.032119 10.939761 -P 4.3875 8.77582 4.97795 2.244173 -0.032119 10.939761 -8 -Lattice="5.85 5.8511 0.539953088 0.0 5.85 0.057009615 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08078438 stress="599.48152 -0.00539 -142.53642 -0.00539 -54.60637 -0.9413 -142.53642 -0.9413 480.12459" pbc="T T T" -In 0.0 0.0 0.0 4.420719 0.005276 -11.163799 -In 2.925 2.92555 3.19498 4.420719 0.005276 -11.163799 -In 0.0 2.925 2.9535 4.420719 0.005276 -11.163799 -In 2.925 5.85055 0.29848 4.420719 0.005276 -11.163799 -P 1.4625 2.92528 4.53674 -4.420719 -0.005276 11.163799 -P 4.3875 5.85082 1.88172 -4.420719 -0.005276 11.163799 -P 1.4625 5.85027 1.64025 -4.420719 -0.005276 11.163799 -P 4.3875 8.77582 4.83522 -4.420719 -0.005276 11.163799 -8 -Lattice="5.85 5.8511 0.553272341 0.0 5.85 0.095413678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1541524 stress="596.10212 -0.09549 -135.08113 -0.09549 -54.40029 -1.54576 -135.08113 -1.54576 479.91691" pbc="T T T" -In 0.0 0.0 0.0 4.185585 0.008393 -11.131248 -In 2.925 2.92555 3.20164 4.185585 0.008393 -11.131248 -In 0.0 2.925 2.97271 4.185585 0.008393 -11.131248 -In 2.925 5.85055 0.32434 4.185585 0.008393 -11.131248 -P 1.4625 2.92528 4.54967 -4.185585 -0.008393 11.131248 -P 4.3875 5.85082 1.90131 -4.185585 -0.008393 11.131248 -P 1.4625 5.85027 1.67238 -4.185585 -0.008393 11.131248 -P 4.3875 8.77582 4.87401 -4.185585 -0.008393 11.131248 -8 -Lattice="5.85 5.8511 0.16745408 0.0 5.85 0.178610834 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80812943 stress="566.40119 0.15005 3.28042 0.15005 -52.71411 -2.58407 3.28042 -2.58407 477.64718" pbc="T T T" -In 0.0 0.0 0.0 -0.100806 0.014437 -10.84027 -In 2.925 2.92555 3.00873 -0.100806 0.014437 -10.84027 -In 0.0 2.925 3.01431 -0.100806 0.014437 -10.84027 -In 2.925 5.85055 0.17303 -0.100806 0.014437 -10.84027 -P 1.4625 2.92528 4.47402 0.100806 -0.014437 10.84027 -P 4.3875 5.85082 1.63274 0.100806 -0.014437 10.84027 -P 1.4625 5.85027 1.63832 0.100806 -0.014437 10.84027 -P 4.3875 8.77582 4.64705 0.100806 -0.014437 10.84027 -8 -Lattice="5.85 5.8511 0.316319771 0.0 5.85 0.621625814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45862654 stress="576.33483 0.82639 90.69797 0.82639 -49.65088 -8.92153 90.69797 -8.92153 481.63767" pbc="T T T" -In 0.0 0.0 0.0 -2.777786 0.039703 -10.992063 -In 2.925 2.92555 3.08316 -2.777786 0.039703 -10.992063 -In 0.0 2.925 3.23581 -2.777786 0.039703 -10.992063 -In 2.925 5.85055 0.46897 -2.777786 0.039703 -10.992063 -P 1.4625 2.92528 4.62199 2.777786 -0.039703 10.992063 -P 4.3875 5.85082 1.85515 2.777786 -0.039703 10.992063 -P 1.4625 5.85027 2.0078 2.777786 -0.039703 10.992063 -P 4.3875 8.77582 5.09096 2.777786 -0.039703 10.992063 -8 -Lattice="5.85 5.8511 0.167155493 0.0 5.85 0.005828772 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7335534 stress="570.16254 0.13538 -47.3366 0.13538 -53.16803 -0.08935 -47.3366 -0.08935 477.64054" pbc="T T T" -In 0.0 0.0 0.0 1.459866 0.000727 -10.875068 -In 2.925 2.92555 3.00858 1.459866 0.000727 -10.875068 -In 0.0 2.925 2.92791 1.459866 0.000727 -10.875068 -In 2.925 5.85055 0.08649 1.459866 0.000727 -10.875068 -P 1.4625 2.92528 4.43075 -1.459866 -0.000727 10.875068 -P 4.3875 5.85082 1.58932 -1.459866 -0.000727 10.875068 -P 1.4625 5.85027 1.50866 -1.459866 -0.000727 10.875068 -P 4.3875 8.77582 4.51724 -1.459866 -0.000727 10.875068 -8 -Lattice="5.85 5.8511 0.325529552 0.0 5.85 0.423010788 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7539424 stress="566.33008 0.33137 28.72548 0.33137 -51.28722 -5.68586 28.72548 -5.68586 479.11569" pbc="T T T" -In 0.0 0.0 0.0 -0.882311 0.027069 -10.862923 -In 2.925 2.92555 3.08776 -0.882311 0.027069 -10.862923 -In 0.0 2.925 3.13651 -0.882311 0.027069 -10.862923 -In 2.925 5.85055 0.37427 -0.882311 0.027069 -10.862923 -P 1.4625 2.92528 4.57464 0.882311 -0.027069 10.862923 -P 4.3875 5.85082 1.8124 0.882311 -0.027069 10.862923 -P 1.4625 5.85027 1.86114 0.882311 -0.027069 10.862923 -P 4.3875 8.77582 4.94891 0.882311 -0.027069 10.862923 -8 -Lattice="5.85 5.8511 0.504065362 0.0 5.85 0.207661535 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53130782 stress="578.62319 -0.19986 -87.24014 -0.19986 -53.23819 -3.13175 -87.24014 -3.13175 478.83811" pbc="T T T" -In 0.0 0.0 0.0 2.691669 0.016932 -10.963381 -In 2.925 2.92555 3.17703 2.691669 0.016932 -10.963381 -In 0.0 2.925 3.02883 2.691669 0.016932 -10.963381 -In 2.925 5.85055 0.35586 2.691669 0.016932 -10.963381 -P 1.4625 2.92528 4.56543 -2.691669 -0.016932 10.963381 -P 4.3875 5.85082 1.89246 -2.691669 -0.016932 10.963381 -P 1.4625 5.85027 1.74426 -2.691669 -0.016932 10.963381 -P 4.3875 8.77582 4.9213 -2.691669 -0.016932 10.963381 -8 -Lattice="5.85 5.8511 0.148950657 0.0 5.85 0.282647396 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7439547 stress="568.43939 0.34305 39.30557 0.34305 -52.37857 -3.96506 39.30557 -3.96506 478.34314" pbc="T T T" -In 0.0 0.0 0.0 -1.209868 0.020858 -10.867866 -In 2.925 2.92555 2.99948 -1.209868 0.020858 -10.867866 -In 0.0 2.925 3.06632 -1.209868 0.020858 -10.867866 -In 2.925 5.85055 0.2158 -1.209868 0.020858 -10.867866 -P 1.4625 2.92528 4.4954 1.209868 -0.020858 10.867866 -P 4.3875 5.85082 1.64487 1.209868 -0.020858 10.867866 -P 1.4625 5.85027 1.71172 1.209868 -0.020858 10.867866 -P 4.3875 8.77582 4.7112 1.209868 -0.020858 10.867866 -8 -Lattice="5.85 5.8511 0.55207889 0.0 5.85 0.562053623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76303401 stress="563.87293 0.16126 2.94433 0.16126 -49.83624 -7.48635 2.94433 -7.48635 480.10378" pbc="T T T" -In 0.0 0.0 0.0 -0.090385 0.032566 -10.861263 -In 2.925 2.92555 3.20104 -0.090385 0.032566 -10.861263 -In 0.0 2.925 3.20603 -0.090385 0.032566 -10.861263 -In 2.925 5.85055 0.55707 -0.090385 0.032566 -10.861263 -P 1.4625 2.92528 4.66603 0.090385 -0.032566 10.861263 -P 4.3875 5.85082 2.01707 0.090385 -0.032566 10.861263 -P 1.4625 5.85027 2.02206 0.090385 -0.032566 10.861263 -P 4.3875 8.77582 5.2231 0.090385 -0.032566 10.861263 -8 -Lattice="5.85 5.8511 0.003899426 0.0 5.85 0.341457001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4360942 stress="581.73357 0.7231 99.56519 0.7231 -52.61986 -4.92497 99.56519 -4.92497 479.72727" pbc="T T T" -In 0.0 0.0 0.0 -3.070612 0.023744 -11.002173 -In 2.925 2.92555 2.92695 -3.070612 0.023744 -11.002173 -In 0.0 2.925 3.09573 -3.070612 0.023744 -11.002173 -In 2.925 5.85055 0.17268 -3.070612 0.023744 -11.002173 -P 1.4625 2.92528 4.47384 3.070612 -0.023744 11.002173 -P 4.3875 5.85082 1.55079 3.070612 -0.023744 11.002173 -P 1.4625 5.85027 1.71957 3.070612 -0.023744 11.002173 -P 4.3875 8.77582 4.64652 3.070612 -0.023744 11.002173 -8 -Lattice="5.85 5.8511 0.193403139 0.0 5.85 0.268264238 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78367204 stress="566.80657 0.24937 21.99834 0.24937 -52.37055 -3.7617 21.99834 -3.7617 478.12777" pbc="T T T" -In 0.0 0.0 0.0 -0.676982 0.020095 -10.85034 -In 2.925 2.92555 3.0217 -0.676982 0.020095 -10.85034 -In 0.0 2.925 3.05913 -0.676982 0.020095 -10.85034 -In 2.925 5.85055 0.23083 -0.676982 0.020095 -10.85034 -P 1.4625 2.92528 4.50292 0.676982 -0.020095 10.85034 -P 4.3875 5.85082 1.67462 0.676982 -0.020095 10.85034 -P 1.4625 5.85027 1.71205 0.676982 -0.020095 10.85034 -P 4.3875 8.77582 4.73375 0.676982 -0.020095 10.85034 -8 -Lattice="5.85 5.8511 0.320323494 0.0 5.85 0.267133545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79244275 stress="566.43395 0.06098 -15.61691 0.06098 -52.35187 -3.75529 -15.61691 -3.75529 478.09693" pbc="T T T" -In 0.0 0.0 0.0 0.480833 0.0202 -10.846468 -In 2.925 2.92555 3.08516 0.480833 0.0202 -10.846468 -In 0.0 2.925 3.05857 0.480833 0.0202 -10.846468 -In 2.925 5.85055 0.29373 0.480833 0.0202 -10.846468 -P 1.4625 2.92528 4.53436 -0.480833 -0.0202 10.846468 -P 4.3875 5.85082 1.76953 -0.480833 -0.0202 10.846468 -P 1.4625 5.85027 1.74293 -0.480833 -0.0202 10.846468 -P 4.3875 8.77582 4.82809 -0.480833 -0.0202 10.846468 -8 -Lattice="5.85 5.8511 0.665976667 0.0 5.85 0.264620698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29577447 stress="588.8817 -0.42447 -118.40134 -0.42447 -53.44797 -4.03261 -118.40134 -4.03261 479.83515" pbc="T T T" -In 0.0 0.0 0.0 3.659629 0.020354 -11.065257 -In 2.925 2.92555 3.25799 3.659629 0.020354 -11.065257 -In 0.0 2.925 3.05731 3.659629 0.020354 -11.065257 -In 2.925 5.85055 0.4653 3.659629 0.020354 -11.065257 -P 1.4625 2.92528 4.62015 -3.659629 -0.020354 11.065257 -P 4.3875 5.85082 2.02814 -3.659629 -0.020354 11.065257 -P 1.4625 5.85027 1.82746 -3.659629 -0.020354 11.065257 -P 4.3875 8.77582 5.08545 -3.659629 -0.020354 11.065257 -8 -Lattice="5.85 5.8511 0.39927179 0.0 5.85 0.256862186 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73895195 stress="568.91031 -0.06058 -41.84579 -0.06058 -52.53584 -3.66813 -41.84579 -3.66813 478.23645" pbc="T T T" -In 0.0 0.0 0.0 1.288686 0.019799 -10.870419 -In 2.925 2.92555 3.12464 1.288686 0.019799 -10.870419 -In 0.0 2.925 3.05343 1.288686 0.019799 -10.870419 -In 2.925 5.85055 0.32807 1.288686 0.019799 -10.870419 -P 1.4625 2.92528 4.55153 -1.288686 -0.019799 10.870419 -P 4.3875 5.85082 1.82617 -1.288686 -0.019799 10.870419 -P 1.4625 5.85027 1.75496 -1.288686 -0.019799 10.870419 -P 4.3875 8.77582 4.8796 -1.288686 -0.019799 10.870419 -8 -Lattice="5.85 5.8511 0.390402924 0.0 5.85 0.54547631 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6904893 stress="567.35778 0.46613 45.88313 0.46613 -50.15992 -7.37445 45.88313 -7.37445 480.20856" pbc="T T T" -In 0.0 0.0 0.0 -1.405385 0.032511 -10.892042 -In 2.925 2.92555 3.1202 -1.405385 0.032511 -10.892042 -In 0.0 2.925 3.19774 -1.405385 0.032511 -10.892042 -In 2.925 5.85055 0.46794 -1.405385 0.032511 -10.892042 -P 1.4625 2.92528 4.62147 1.405385 -0.032511 10.892042 -P 4.3875 5.85082 1.89167 1.405385 -0.032511 10.892042 -P 1.4625 5.85027 1.96921 1.405385 -0.032511 10.892042 -P 4.3875 8.77582 5.08941 1.405385 -0.032511 10.892042 -8 -Lattice="5.85 5.8511 0.066312298 0.0 5.85 0.439982374 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34245514 stress="584.67897 0.91436 110.46195 0.91436 -51.93595 -6.3388 110.46195 -6.3388 480.59732" pbc="T T T" -In 0.0 0.0 0.0 -3.404863 0.02893 -11.04106 -In 2.925 2.92555 2.95816 -3.404863 0.02893 -11.04106 -In 0.0 2.925 3.14499 -3.404863 0.02893 -11.04106 -In 2.925 5.85055 0.25315 -3.404863 0.02893 -11.04106 -P 1.4625 2.92528 4.51407 3.404863 -0.02893 11.04106 -P 4.3875 5.85082 1.62223 3.404863 -0.02893 11.04106 -P 1.4625 5.85027 1.80906 3.404863 -0.02893 11.04106 -P 4.3875 8.77582 4.76722 3.404863 -0.02893 11.04106 -8 -Lattice="5.85 5.8511 0.079667286 0.0 5.85 0.091938074 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81259133 stress="566.56323 0.14496 3.60084 0.14496 -52.89802 -1.3627 3.60084 -1.3627 477.39268" pbc="T T T" -In 0.0 0.0 0.0 -0.110919 0.00781 -10.838883 -In 2.925 2.92555 2.96483 -0.110919 0.00781 -10.838883 -In 0.0 2.925 2.97097 -0.110919 0.00781 -10.838883 -In 2.925 5.85055 0.0858 -0.110919 0.00781 -10.838883 -P 1.4625 2.92528 4.4304 0.110919 -0.00781 10.838883 -P 4.3875 5.85082 1.54523 0.110919 -0.00781 10.838883 -P 1.4625 5.85027 1.55137 0.110919 -0.00781 10.838883 -P 4.3875 8.77582 4.5162 0.110919 -0.00781 10.838883 -8 -Lattice="5.85 5.8511 0.434929229 0.0 5.85 0.432935276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78237822 stress="564.92853 0.13876 -0.59203 0.13876 -51.13788 -5.78543 -0.59203 -5.78543 479.09044" pbc="T T T" -In 0.0 0.0 0.0 0.017969 0.027408 -10.850644 -In 2.925 2.92555 3.14246 0.017969 0.027408 -10.850644 -In 0.0 2.925 3.14147 0.017969 0.027408 -10.850644 -In 2.925 5.85055 0.43393 0.017969 0.027408 -10.850644 -P 1.4625 2.92528 4.60447 -0.017969 -0.027408 10.850644 -P 4.3875 5.85082 1.89693 -0.017969 -0.027408 10.850644 -P 1.4625 5.85027 1.89593 -0.017969 -0.027408 10.850644 -P 4.3875 8.77582 5.0384 -0.017969 -0.027408 10.850644 -8 -Lattice="5.85 5.8511 0.145816736 0.0 5.85 0.366731825 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63785271 stress="572.28683 0.541 65.09423 0.541 -52.00446 -5.09429 65.09423 -5.09429 479.17607" pbc="T T T" -In 0.0 0.0 0.0 -2.00291 0.024996 -10.913747 -In 2.925 2.92555 2.99791 -2.00291 0.024996 -10.913747 -In 0.0 2.925 3.10837 -2.00291 0.024996 -10.913747 -In 2.925 5.85055 0.25627 -2.00291 0.024996 -10.913747 -P 1.4625 2.92528 4.51564 2.00291 -0.024996 10.913747 -P 4.3875 5.85082 1.66355 2.00291 -0.024996 10.913747 -P 1.4625 5.85027 1.774 2.00291 -0.024996 10.913747 -P 4.3875 8.77582 4.77191 2.00291 -0.024996 10.913747 -8 -Lattice="5.85 5.8511 0.695874548 0.0 5.85 0.179435077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96935603 stress="604.28283 -0.3556 -152.56049 -0.3556 -54.54324 -2.88702 -152.56049 -2.88702 480.59092" pbc="T T T" -In 0.0 0.0 0.0 4.736385 0.014254 -11.209242 -In 2.925 2.92555 3.27294 4.736385 0.014254 -11.209242 -In 0.0 2.925 3.01472 4.736385 0.014254 -11.209242 -In 2.925 5.85055 0.43765 4.736385 0.014254 -11.209242 -P 1.4625 2.92528 4.60633 -4.736385 -0.014254 11.209242 -P 4.3875 5.85082 2.02926 -4.736385 -0.014254 11.209242 -P 1.4625 5.85027 1.77104 -4.736385 -0.014254 11.209242 -P 4.3875 8.77582 5.04398 -4.736385 -0.014254 11.209242 -8 -Lattice="5.85 5.8511 0.020660662 0.0 5.85 0.443970761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21701939 stress="590.3147 1.03436 125.22236 1.03436 -52.13655 -6.51801 125.22236 -6.51801 481.00901" pbc="T T T" -In 0.0 0.0 0.0 -3.865391 0.029376 -11.094814 -In 2.925 2.92555 2.93533 -3.865391 0.029376 -11.094814 -In 0.0 2.925 3.14699 -3.865391 0.029376 -11.094814 -In 2.925 5.85055 0.23232 -3.865391 0.029376 -11.094814 -P 1.4625 2.92528 4.50366 3.865391 -0.029376 11.094814 -P 4.3875 5.85082 1.58899 3.865391 -0.029376 11.094814 -P 1.4625 5.85027 1.80064 3.865391 -0.029376 11.094814 -P 4.3875 8.77582 4.73597 3.865391 -0.029376 11.094814 -8 -Lattice="5.85 5.8511 0.293856846 0.0 5.85 0.277336311 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79944176 stress="566.02119 0.11427 -4.84667 0.11427 -52.28007 -3.87375 -4.84667 -3.87375 478.11984" pbc="T T T" -In 0.0 0.0 0.0 0.149324 0.020668 -10.843242 -In 2.925 2.92555 3.07193 0.149324 0.020668 -10.843242 -In 0.0 2.925 3.06367 0.149324 0.020668 -10.843242 -In 2.925 5.85055 0.2856 0.149324 0.020668 -10.843242 -P 1.4625 2.92528 4.5303 -0.149324 -0.020668 10.843242 -P 4.3875 5.85082 1.75223 -0.149324 -0.020668 10.843242 -P 1.4625 5.85027 1.74397 -0.149324 -0.020668 10.843242 -P 4.3875 8.77582 4.81589 -0.149324 -0.020668 10.843242 -8 -Lattice="5.85 5.8511 0.134574561 0.0 5.85 0.679754985 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79759717 stress="604.55436 1.58161 162.5677 1.58161 -49.88695 -11.10072 162.5677 -11.10072 484.24915" pbc="T T T" -In 0.0 0.0 0.0 -5.015669 0.052633 -11.268268 -In 2.925 2.92555 2.99229 -5.015669 0.052633 -11.268268 -In 0.0 2.925 3.26488 -5.015669 0.052633 -11.268268 -In 2.925 5.85055 0.40716 -5.015669 0.052633 -11.268268 -P 1.4625 2.92528 4.59108 5.015669 -0.052633 11.268268 -P 4.3875 5.85082 1.73337 5.015669 -0.052633 11.268268 -P 1.4625 5.85027 2.00596 5.015669 -0.052633 11.268268 -P 4.3875 8.77582 4.99825 5.015669 -0.052633 11.268268 -8 -Lattice="5.85 5.8511 0.523165915 0.0 5.85 0.58002804 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75020027 stress="564.14959 0.25744 16.83481 0.25744 -49.64755 -7.75679 16.83481 -7.75679 480.29464" pbc="T T T" -In 0.0 0.0 0.0 -0.514969 0.033508 -10.867195 -In 2.925 2.92555 3.18658 -0.514969 0.033508 -10.867195 -In 0.0 2.925 3.21501 -0.514969 0.033508 -10.867195 -In 2.925 5.85055 0.5516 -0.514969 0.033508 -10.867195 -P 1.4625 2.92528 4.6633 0.514969 -0.033508 10.867195 -P 4.3875 5.85082 1.99988 0.514969 -0.033508 10.867195 -P 1.4625 5.85027 2.02831 0.514969 -0.033508 10.867195 -P 4.3875 8.77582 5.2149 0.514969 -0.033508 10.867195 -8 -Lattice="5.85 5.8511 0.689639821 0.0 5.85 0.665279931 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74299885 stress="563.00567 0.09101 -7.24998 0.09101 -48.55521 -9.02005 -7.24998 -9.02005 481.07189" pbc="T T T" -In 0.0 0.0 0.0 0.220557 0.038136 -10.872343 -In 2.925 2.92555 3.26982 0.220557 0.038136 -10.872343 -In 0.0 2.925 3.25764 0.220557 0.038136 -10.872343 -In 2.925 5.85055 0.67746 0.220557 0.038136 -10.872343 -P 1.4625 2.92528 4.72623 -0.220557 -0.038136 10.872343 -P 4.3875 5.85082 2.14605 -0.220557 -0.038136 10.872343 -P 1.4625 5.85027 2.13387 -0.220557 -0.038136 10.872343 -P 4.3875 8.77582 5.40369 -0.220557 -0.038136 10.872343 -8 -Lattice="5.85 5.8511 0.438370589 0.0 5.85 0.608695232 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66399993 stress="567.47479 0.49969 50.52395 0.49969 -49.45054 -8.33205 50.52395 -8.33205 480.82499" pbc="T T T" -In 0.0 0.0 0.0 -1.544564 0.036106 -10.904664 -In 2.925 2.92555 3.14419 -1.544564 0.036106 -10.904664 -In 0.0 2.925 3.22935 -1.544564 0.036106 -10.904664 -In 2.925 5.85055 0.52353 -1.544564 0.036106 -10.904664 -P 1.4625 2.92528 4.64927 1.544564 -0.036106 10.904664 -P 4.3875 5.85082 1.94345 1.544564 -0.036106 10.904664 -P 1.4625 5.85027 2.02861 1.544564 -0.036106 10.904664 -P 4.3875 8.77582 5.1728 1.544564 -0.036106 10.904664 -8 -Lattice="5.85 5.8511 0.051692673 0.0 5.85 0.036295632 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81376554 stress="566.60809 0.13524 -4.51064 0.13524 -52.95612 -0.54233 -4.51064 -0.54233 477.30723" pbc="T T T" -In 0.0 0.0 0.0 0.139145 0.003141 -10.838635 -In 2.925 2.92555 2.95085 0.139145 0.003141 -10.838635 -In 0.0 2.925 2.94315 0.139145 0.003141 -10.838635 -In 2.925 5.85055 0.04399 0.139145 0.003141 -10.838635 -P 1.4625 2.92528 4.4095 -0.139145 -0.003141 10.838635 -P 4.3875 5.85082 1.51034 -0.139145 -0.003141 10.838635 -P 1.4625 5.85027 1.50264 -0.139145 -0.003141 10.838635 -P 4.3875 8.77582 4.45349 -0.139145 -0.003141 10.838635 -8 -Lattice="5.85 5.8511 0.502966039 0.0 5.85 0.637431953 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69316334 stress="565.68763 0.41804 39.92783 0.41804 -49.02556 -8.70294 39.92783 -8.70294 480.98248" pbc="T T T" -In 0.0 0.0 0.0 -1.218937 0.037254 -10.89293 -In 2.925 2.92555 3.17648 -1.218937 0.037254 -10.89293 -In 0.0 2.925 3.24372 -1.218937 0.037254 -10.89293 -In 2.925 5.85055 0.5702 -1.218937 0.037254 -10.89293 -P 1.4625 2.92528 4.6726 1.218937 -0.037254 10.89293 -P 4.3875 5.85082 1.99908 1.218937 -0.037254 10.89293 -P 1.4625 5.85027 2.06632 1.218937 -0.037254 10.89293 -P 4.3875 8.77582 5.2428 1.218937 -0.037254 10.89293 -8 -Lattice="5.85 5.8511 0.096096977 0.0 5.85 0.684587025 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6399728 stress="611.53762 1.74252 175.55319 1.74252 -50.04815 -11.44765 175.55319 -11.44765 484.73561" pbc="T T T" -In 0.0 0.0 0.0 -5.428586 0.05482 -11.333171 -In 2.925 2.92555 2.97305 -5.428586 0.05482 -11.333171 -In 0.0 2.925 3.26729 -5.428586 0.05482 -11.333171 -In 2.925 5.85055 0.39034 -5.428586 0.05482 -11.333171 -P 1.4625 2.92528 4.58267 5.428586 -0.05482 11.333171 -P 4.3875 5.85082 1.70572 5.428586 -0.05482 11.333171 -P 1.4625 5.85027 1.99996 5.428586 -0.05482 11.333171 -P 4.3875 8.77582 4.97301 5.428586 -0.05482 11.333171 -8 -Lattice="5.85 5.8511 0.10913754 0.0 5.85 0.025857557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79301852 stress="567.5263 0.12586 -24.4123 0.12586 -53.01706 -0.3892 -24.4123 -0.3892 477.38761" pbc="T T T" -In 0.0 0.0 0.0 0.752917 0.00234 -10.848142 -In 2.925 2.92555 2.97957 0.752917 0.00234 -10.848142 -In 0.0 2.925 2.93793 0.752917 0.00234 -10.848142 -In 2.925 5.85055 0.0675 0.752917 0.00234 -10.848142 -P 1.4625 2.92528 4.42125 -0.752917 -0.00234 10.848142 -P 4.3875 5.85082 1.55082 -0.752917 -0.00234 10.848142 -P 1.4625 5.85027 1.50918 -0.752917 -0.00234 10.848142 -P 4.3875 8.77582 4.48875 -0.752917 -0.00234 10.848142 -8 -Lattice="5.85 5.8511 0.567801296 0.0 5.85 0.00780721 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82732118 stress="611.05854 0.12165 -165.49005 0.12165 -55.13627 -0.15499 -165.49005 -0.15499 480.88855" pbc="T T T" -In 0.0 0.0 0.0 5.149342 0.001429 -11.273521 -In 2.925 2.92555 3.2089 5.149342 0.001429 -11.273521 -In 0.0 2.925 2.9289 5.149342 0.001429 -11.273521 -In 2.925 5.85055 0.2878 5.149342 0.001429 -11.273521 -P 1.4625 2.92528 4.5314 -5.149342 -0.001429 11.273521 -P 4.3875 5.85082 1.8903 -5.149342 -0.001429 11.273521 -P 1.4625 5.85027 1.61031 -5.149342 -0.001429 11.273521 -P 4.3875 8.77582 4.81921 -5.149342 -0.001429 11.273521 -8 -Lattice="5.85 5.8511 0.205531287 0.0 5.85 0.190847277 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80699389 stress="566.37895 0.12165 -4.30063 0.12165 -52.67575 -2.74984 -4.30063 -2.74984 477.69693" pbc="T T T" -In 0.0 0.0 0.0 0.132627 0.015331 -10.840664 -In 2.925 2.92555 3.02777 0.132627 0.015331 -10.840664 -In 0.0 2.925 3.02042 0.132627 0.015331 -10.840664 -In 2.925 5.85055 0.19819 0.132627 0.015331 -10.840664 -P 1.4625 2.92528 4.48659 -0.132627 -0.015331 10.840664 -P 4.3875 5.85082 1.66436 -0.132627 -0.015331 10.840664 -P 1.4625 5.85027 1.65702 -0.132627 -0.015331 10.840664 -P 4.3875 8.77582 4.68478 -0.132627 -0.015331 10.840664 -8 -Lattice="5.85 5.8511 0.265544536 0.0 5.85 0.567654348 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47479948 stress="576.59517 0.8151 89.56442 0.8151 -50.30085 -8.04887 89.56442 -8.04887 481.11971" pbc="T T T" -In 0.0 0.0 0.0 -2.747623 0.035888 -10.98462 -In 2.925 2.92555 3.05777 -2.747623 0.035888 -10.98462 -In 0.0 2.925 3.20883 -2.747623 0.035888 -10.98462 -In 2.925 5.85055 0.4166 -2.747623 0.035888 -10.98462 -P 1.4625 2.92528 4.5958 2.747623 -0.035888 10.98462 -P 4.3875 5.85082 1.80357 2.747623 -0.035888 10.98462 -P 1.4625 5.85027 1.95463 2.747623 -0.035888 10.98462 -P 4.3875 8.77582 5.0124 2.747623 -0.035888 10.98462 -8 -Lattice="5.85 5.8511 0.442106613 0.0 5.85 0.372372178 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77478411 stress="566.06249 0.01432 -20.52536 0.01432 -51.67216 -5.06348 -20.52536 -5.06348 478.73471" pbc="T T T" -In 0.0 0.0 0.0 0.630787 0.025262 -10.853695 -In 2.925 2.92555 3.14605 0.630787 0.025262 -10.853695 -In 0.0 2.925 3.11119 0.630787 0.025262 -10.853695 -In 2.925 5.85055 0.40724 0.630787 0.025262 -10.853695 -P 1.4625 2.92528 4.59112 -0.630787 -0.025262 10.853695 -P 4.3875 5.85082 1.88717 -0.630787 -0.025262 10.853695 -P 1.4625 5.85027 1.85231 -0.630787 -0.025262 10.853695 -P 4.3875 8.77582 4.99836 -0.630787 -0.025262 10.853695 -8 -Lattice="5.85 5.8511 0.289831955 0.0 5.85 0.165032628 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76082939 stress="568.58071 0.01761 -36.62043 0.01761 -52.8679 -2.42509 -36.62043 -2.42509 477.79568" pbc="T T T" -In 0.0 0.0 0.0 1.128851 0.013691 -10.861694 -In 2.925 2.92555 3.06992 1.128851 0.013691 -10.861694 -In 0.0 2.925 3.00752 1.128851 0.013691 -10.861694 -In 2.925 5.85055 0.22743 1.128851 0.013691 -10.861694 -P 1.4625 2.92528 4.50122 -1.128851 -0.013691 10.861694 -P 4.3875 5.85082 1.72113 -1.128851 -0.013691 10.861694 -P 1.4625 5.85027 1.65873 -1.128851 -0.013691 10.861694 -P 4.3875 8.77582 4.72865 -1.128851 -0.013691 10.861694 -8 -Lattice="5.85 5.8511 0.303987226 0.0 5.85 0.481410948 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67696621 stress="568.94794 0.50558 52.39742 0.50558 -50.87481 -6.52362 52.39742 -6.52362 479.76979" pbc="T T T" -In 0.0 0.0 0.0 -1.607928 0.029734 -10.896892 -In 2.925 2.92555 3.07699 -1.607928 0.029734 -10.896892 -In 0.0 2.925 3.16571 -1.607928 0.029734 -10.896892 -In 2.925 5.85055 0.3927 -1.607928 0.029734 -10.896892 -P 1.4625 2.92528 4.58385 1.607928 -0.029734 10.896892 -P 4.3875 5.85082 1.81084 1.607928 -0.029734 10.896892 -P 1.4625 5.85027 1.89956 1.607928 -0.029734 10.896892 -P 4.3875 8.77582 4.97655 1.607928 -0.029734 10.896892 -8 -Lattice="5.85 5.8511 0.670664651 0.0 5.85 0.36408287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49616665 stress="578.73914 -0.41883 -90.43184 -0.41883 -52.31824 -5.24535 -90.43184 -5.24535 479.62931" pbc="T T T" -In 0.0 0.0 0.0 2.785974 0.025832 -10.975623 -In 2.925 2.92555 3.26033 2.785974 0.025832 -10.975623 -In 0.0 2.925 3.10704 2.785974 0.025832 -10.975623 -In 2.925 5.85055 0.51737 2.785974 0.025832 -10.975623 -P 1.4625 2.92528 4.64619 -2.785974 -0.025832 10.975623 -P 4.3875 5.85082 2.05652 -2.785974 -0.025832 10.975623 -P 1.4625 5.85027 1.90323 -2.785974 -0.025832 10.975623 -P 4.3875 8.77582 5.16356 -2.785974 -0.025832 10.975623 -8 -Lattice="5.85 5.8511 0.095550385 0.0 5.85 0.286497882 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68542851 stress="571.02828 0.43116 56.17143 0.43116 -52.48536 -4.04909 56.17143 -4.04909 478.57614" pbc="T T T" -In 0.0 0.0 0.0 -1.729653 0.021041 -10.893756 -In 2.925 2.92555 2.97278 -1.729653 0.021041 -10.893756 -In 0.0 2.925 3.06825 -1.729653 0.021041 -10.893756 -In 2.925 5.85055 0.19102 -1.729653 0.021041 -10.893756 -P 1.4625 2.92528 4.48301 1.729653 -0.021041 10.893756 -P 4.3875 5.85082 1.60579 1.729653 -0.021041 10.893756 -P 1.4625 5.85027 1.70126 1.729653 -0.021041 10.893756 -P 4.3875 8.77582 4.67404 1.729653 -0.021041 10.893756 -8 -Lattice="5.85 5.8511 0.556955106 0.0 5.85 0.417293089 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72335907 stress="567.77804 -0.13222 -41.17495 -0.13222 -51.39953 -5.6828 -41.17495 -5.6828 479.17589" pbc="T T T" -In 0.0 0.0 0.0 1.264467 0.027417 -10.876296 -In 2.925 2.92555 3.20348 1.264467 0.027417 -10.876296 -In 0.0 2.925 3.13365 1.264467 0.027417 -10.876296 -In 2.925 5.85055 0.48712 1.264467 0.027417 -10.876296 -P 1.4625 2.92528 4.63106 -1.264467 -0.027417 10.876296 -P 4.3875 5.85082 1.98454 -1.264467 -0.027417 10.876296 -P 1.4625 5.85027 1.91471 -1.264467 -0.027417 10.876296 -P 4.3875 8.77582 5.11819 -1.264467 -0.027417 10.876296 -8 -Lattice="5.85 5.8511 0.498855766 0.0 5.85 0.419694906 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76448698 stress="565.90757 -0.01231 -23.33156 -0.01231 -51.29221 -5.65415 -23.33156 -5.65415 479.06174" pbc="T T T" -In 0.0 0.0 0.0 0.71625 0.027159 -10.858352 -In 2.925 2.92555 3.17443 0.71625 0.027159 -10.858352 -In 0.0 2.925 3.13485 0.71625 0.027159 -10.858352 -In 2.925 5.85055 0.45928 0.71625 0.027159 -10.858352 -P 1.4625 2.92528 4.61714 -0.71625 -0.027159 10.858352 -P 4.3875 5.85082 1.94157 -0.71625 -0.027159 10.858352 -P 1.4625 5.85027 1.90199 -0.71625 -0.027159 10.858352 -P 4.3875 8.77582 5.07641 -0.71625 -0.027159 10.858352 -8 -Lattice="5.85 5.8511 0.50789428 0.0 5.85 0.347332899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71230841 stress="569.1705 -0.14173 -47.26521 -0.14173 -51.99641 -4.83208 -47.26521 -4.83208 478.8009" pbc="T T T" -In 0.0 0.0 0.0 1.453767 0.024563 -10.881262 -In 2.925 2.92555 3.17895 1.453767 0.024563 -10.881262 -In 0.0 2.925 3.09867 1.453767 0.024563 -10.881262 -In 2.925 5.85055 0.42761 1.453767 0.024563 -10.881262 -P 1.4625 2.92528 4.60131 -1.453767 -0.024563 10.881262 -P 4.3875 5.85082 1.93025 -1.453767 -0.024563 10.881262 -P 1.4625 5.85027 1.84997 -1.453767 -0.024563 10.881262 -P 4.3875 8.77582 5.02892 -1.453767 -0.024563 10.881262 -8 -Lattice="5.85 5.8511 0.521568818 0.0 5.85 0.165066827 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41091728 stress="584.28293 -0.18352 -105.01045 -0.18352 -53.66989 -2.56182 -105.01045 -2.56182 479.15775" pbc="T T T" -In 0.0 0.0 0.0 3.244172 0.013875 -11.017436 -In 2.925 2.92555 3.18578 3.244172 0.013875 -11.017436 -In 0.0 2.925 3.00753 3.244172 0.013875 -11.017436 -In 2.925 5.85055 0.34332 3.244172 0.013875 -11.017436 -P 1.4625 2.92528 4.55916 -3.244172 -0.013875 11.017436 -P 4.3875 5.85082 1.89494 -3.244172 -0.013875 11.017436 -P 1.4625 5.85027 1.71669 -3.244172 -0.013875 11.017436 -P 4.3875 8.77582 4.90248 -3.244172 -0.013875 11.017436 -8 -Lattice="5.85 5.8511 0.32946727 0.0 5.85 0.422266793 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75682973 stress="566.21492 0.32207 27.34468 0.32207 -51.28766 -5.67371 27.34468 -5.67371 479.10399" pbc="T T T" -In 0.0 0.0 0.0 -0.839904 0.027031 -10.861673 -In 2.925 2.92555 3.08973 -0.839904 0.027031 -10.861673 -In 0.0 2.925 3.13613 -0.839904 0.027031 -10.861673 -In 2.925 5.85055 0.37587 -0.839904 0.027031 -10.861673 -P 1.4625 2.92528 4.57543 0.839904 -0.027031 10.861673 -P 4.3875 5.85082 1.81517 0.839904 -0.027031 10.861673 -P 1.4625 5.85027 1.86157 0.839904 -0.027031 10.861673 -P 4.3875 8.77582 4.9513 0.839904 -0.027031 10.861673 -8 -Lattice="5.85 5.8511 0.048054615 0.0 5.85 0.556724418 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94657606 stress="600.49878 1.39747 151.0372 1.39747 -51.35011 -8.64074 151.0372 -8.64074 482.71688" pbc="T T T" -In 0.0 0.0 0.0 -4.667097 0.0394 -11.208176 -In 2.925 2.92555 2.94903 -4.667097 0.0394 -11.208176 -In 0.0 2.925 3.20336 -4.667097 0.0394 -11.208176 -In 2.925 5.85055 0.30239 -4.667097 0.0394 -11.208176 -P 1.4625 2.92528 4.53869 4.667097 -0.0394 11.208176 -P 4.3875 5.85082 1.63772 4.667097 -0.0394 11.208176 -P 1.4625 5.85027 1.89206 4.667097 -0.0394 11.208176 -P 4.3875 8.77582 4.84108 4.667097 -0.0394 11.208176 -8 -Lattice="5.85 5.8511 0.180868449 0.0 5.85 0.351336078 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70156293 stress="569.59623 0.44099 50.18857 0.44099 -51.99407 -4.84789 50.18857 -4.84789 478.86225" pbc="T T T" -In 0.0 0.0 0.0 -1.543859 0.02427 -10.885925 -In 2.925 2.92555 3.01543 -1.543859 0.02427 -10.885925 -In 0.0 2.925 3.10067 -1.543859 0.02427 -10.885925 -In 2.925 5.85055 0.2661 -1.543859 0.02427 -10.885925 -P 1.4625 2.92528 4.52055 1.543859 -0.02427 10.885925 -P 4.3875 5.85082 1.68599 1.543859 -0.02427 10.885925 -P 1.4625 5.85027 1.77122 1.543859 -0.02427 10.885925 -P 4.3875 8.77582 4.78665 1.543859 -0.02427 10.885925 -8 -Lattice="5.85 5.8511 0.448005939 0.0 5.85 0.154653236 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54065233 stress="578.48132 -0.11537 -86.30182 -0.11537 -53.41599 -2.3667 -86.30182 -2.3667 478.65063" pbc="T T T" -In 0.0 0.0 0.0 2.663507 0.013148 -10.960266 -In 2.925 2.92555 3.149 2.663507 0.013148 -10.960266 -In 0.0 2.925 3.00233 2.663507 0.013148 -10.960266 -In 2.925 5.85055 0.30133 2.663507 0.013148 -10.960266 -P 1.4625 2.92528 4.53816 -2.663507 -0.013148 10.960266 -P 4.3875 5.85082 1.83717 -2.663507 -0.013148 10.960266 -P 1.4625 5.85027 1.69049 -2.663507 -0.013148 10.960266 -P 4.3875 8.77582 4.83949 -2.663507 -0.013148 10.960266 -8 -Lattice="5.85 5.8511 0.634172847 0.0 5.85 0.055130437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75809166 stress="614.20936 -0.03013 -171.17527 -0.03013 -55.25055 -0.93364 -171.17527 -0.93364 481.08587" pbc="T T T" -In 0.0 0.0 0.0 5.331046 0.004968 -11.302845 -In 2.925 2.92555 3.24209 5.331046 0.004968 -11.302845 -In 0.0 2.925 2.95257 5.331046 0.004968 -11.302845 -In 2.925 5.85055 0.34465 5.331046 0.004968 -11.302845 -P 1.4625 2.92528 4.55983 -5.331046 -0.004968 11.302845 -P 4.3875 5.85082 1.95191 -5.331046 -0.004968 11.302845 -P 1.4625 5.85027 1.66239 -5.331046 -0.004968 11.302845 -P 4.3875 8.77582 4.90448 -5.331046 -0.004968 11.302845 -8 -Lattice="5.85 5.8511 0.555212473 0.0 5.85 0.227357839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46796327 stress="581.3525 -0.26525 -96.56642 -0.26525 -53.28539 -3.43653 -96.56642 -3.43653 479.13279" pbc="T T T" -In 0.0 0.0 0.0 2.98051 0.018199 -10.990892 -In 2.925 2.92555 3.20261 2.98051 0.018199 -10.990892 -In 0.0 2.925 3.03868 2.98051 0.018199 -10.990892 -In 2.925 5.85055 0.39129 2.98051 0.018199 -10.990892 -P 1.4625 2.92528 4.58314 -2.98051 -0.018199 10.990892 -P 4.3875 5.85082 1.93575 -2.98051 -0.018199 10.990892 -P 1.4625 5.85027 1.77182 -2.98051 -0.018199 10.990892 -P 4.3875 8.77582 4.97443 -2.98051 -0.018199 10.990892 -8 -Lattice="5.85 5.8511 0.541489779 0.0 5.85 0.256353763 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54770762 stress="577.52695 -0.2539 -83.95067 -0.2539 -52.95891 -3.79221 -83.95067 -3.79221 478.95352" pbc="T T T" -In 0.0 0.0 0.0 2.588607 0.020024 -10.955159 -In 2.925 2.92555 3.19574 2.588607 0.020024 -10.955159 -In 0.0 2.925 3.05318 2.588607 0.020024 -10.955159 -In 2.925 5.85055 0.39892 2.588607 0.020024 -10.955159 -P 1.4625 2.92528 4.58696 -2.588607 -0.020024 10.955159 -P 4.3875 5.85082 1.93271 -2.588607 -0.020024 10.955159 -P 1.4625 5.85027 1.79014 -2.588607 -0.020024 10.955159 -P 4.3875 8.77582 4.98588 -2.588607 -0.020024 10.955159 -8 -Lattice="5.85 5.8511 0.306332003 0.0 5.85 0.102154963 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68245573 stress="572.31014 0.01726 -59.95595 0.01726 -53.2062 -1.54749 -59.95595 -1.54749 477.96212" pbc="T T T" -In 0.0 0.0 0.0 1.849266 0.008982 -10.897563 -In 2.925 2.92555 3.07817 1.849266 0.008982 -10.897563 -In 0.0 2.925 2.97608 1.849266 0.008982 -10.897563 -In 2.925 5.85055 0.20424 1.849266 0.008982 -10.897563 -P 1.4625 2.92528 4.48962 -1.849266 -0.008982 10.897563 -P 4.3875 5.85082 1.71779 -1.849266 -0.008982 10.897563 -P 1.4625 5.85027 1.6157 -1.849266 -0.008982 10.897563 -P 4.3875 8.77582 4.69387 -1.849266 -0.008982 10.897563 -8 -Lattice="5.85 5.8511 0.47339355 0.0 5.85 0.298209211 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70232185 stress="570.16183 -0.13596 -51.5304 -0.13596 -52.36608 -4.22755 -51.5304 -4.22755 478.57376" pbc="T T T" -In 0.0 0.0 0.0 1.586342 0.022204 -10.886158 -In 2.925 2.92555 3.1617 1.586342 0.022204 -10.886158 -In 0.0 2.925 3.0741 1.586342 0.022204 -10.886158 -In 2.925 5.85055 0.3858 1.586342 0.022204 -10.886158 -P 1.4625 2.92528 4.5804 -1.586342 -0.022204 10.886158 -P 4.3875 5.85082 1.8921 -1.586342 -0.022204 10.886158 -P 1.4625 5.85027 1.80451 -1.586342 -0.022204 10.886158 -P 4.3875 8.77582 4.9662 -1.586342 -0.022204 10.886158 -8 -Lattice="5.85 5.8511 0.633416575 0.0 5.85 0.471990597 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6952961 stress="568.26503 -0.19161 -47.67117 -0.19161 -50.93422 -6.41055 -47.67117 -6.41055 479.63835" pbc="T T T" -In 0.0 0.0 0.0 1.462396 0.029734 -10.888865 -In 2.925 2.92555 3.24171 1.462396 0.029734 -10.888865 -In 0.0 2.925 3.161 1.462396 0.029734 -10.888865 -In 2.925 5.85055 0.5527 1.462396 0.029734 -10.888865 -P 1.4625 2.92528 4.66385 -1.462396 -0.029734 10.888865 -P 4.3875 5.85082 2.05556 -1.462396 -0.029734 10.888865 -P 1.4625 5.85027 1.97485 -1.462396 -0.029734 10.888865 -P 4.3875 8.77582 5.21656 -1.462396 -0.029734 10.888865 -8 -Lattice="5.85 5.8511 0.278406192 0.0 5.85 0.091581122 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70410237 stress="571.3734 0.03856 -54.84421 0.03856 -53.16977 -1.38571 -54.84421 -1.38571 477.85224" pbc="T T T" -In 0.0 0.0 0.0 1.691459 0.008099 -10.887898 -In 2.925 2.92555 3.0642 1.691459 0.008099 -10.887898 -In 0.0 2.925 2.97079 1.691459 0.008099 -10.887898 -In 2.925 5.85055 0.18499 1.691459 0.008099 -10.887898 -P 1.4625 2.92528 4.48 -1.691459 -0.008099 10.887898 -P 4.3875 5.85082 1.6942 -1.691459 -0.008099 10.887898 -P 1.4625 5.85027 1.60079 -1.691459 -0.008099 10.887898 -P 4.3875 8.77582 4.66499 -1.691459 -0.008099 10.887898 -8 -Lattice="5.85 5.8511 0.004190891 0.0 5.85 0.595857263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64876551 stress="613.18216 1.70184 176.02768 1.70184 -51.34848 -9.74311 176.02768 -9.74311 483.95819" pbc="T T T" -In 0.0 0.0 0.0 -5.45661 0.045529 -11.332184 -In 2.925 2.92555 2.9271 -5.45661 0.045529 -11.332184 -In 0.0 2.925 3.22293 -5.45661 0.045529 -11.332184 -In 2.925 5.85055 0.30002 -5.45661 0.045529 -11.332184 -P 1.4625 2.92528 4.53751 5.45661 -0.045529 11.332184 -P 4.3875 5.85082 1.61461 5.45661 -0.045529 11.332184 -P 1.4625 5.85027 1.91044 5.45661 -0.045529 11.332184 -P 4.3875 8.77582 4.83754 5.45661 -0.045529 11.332184 -8 -Lattice="5.85 5.8511 0.225497372 0.0 5.85 0.617164486 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26877384 stress="584.84341 1.06705 116.40346 1.06705 -50.03314 -9.18695 116.40346 -9.18695 482.23446" pbc="T T T" -In 0.0 0.0 0.0 -3.574562 0.04168 -11.072169 -In 2.925 2.92555 3.03775 -3.574562 0.04168 -11.072169 -In 0.0 2.925 3.23358 -3.574562 0.04168 -11.072169 -In 2.925 5.85055 0.42133 -3.574562 0.04168 -11.072169 -P 1.4625 2.92528 4.59817 3.574562 -0.04168 11.072169 -P 4.3875 5.85082 1.78591 3.574562 -0.04168 11.072169 -P 1.4625 5.85027 1.98175 3.574562 -0.04168 11.072169 -P 4.3875 8.77582 5.0195 3.574562 -0.04168 11.072169 -8 -Lattice="5.85 5.8511 0.150513642 0.0 5.85 0.476467716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44239522 stress="579.58847 0.83578 96.38872 0.83578 -51.37519 -6.74755 96.38872 -6.74755 480.52765" pbc="T T T" -In 0.0 0.0 0.0 -2.965306 0.030679 -10.997889 -In 2.925 2.92555 3.00026 -2.965306 0.030679 -10.997889 -In 0.0 2.925 3.16323 -2.965306 0.030679 -10.997889 -In 2.925 5.85055 0.31349 -2.965306 0.030679 -10.997889 -P 1.4625 2.92528 4.54425 2.965306 -0.030679 10.997889 -P 4.3875 5.85082 1.6945 2.965306 -0.030679 10.997889 -P 1.4625 5.85027 1.85748 2.965306 -0.030679 10.997889 -P 4.3875 8.77582 4.85774 2.965306 -0.030679 10.997889 -8 -Lattice="5.85 5.8511 0.359963511 0.0 5.85 0.039678503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49310999 stress="580.8868 0.072 -94.23337 0.072 -53.72427 -0.62497 -94.23337 -0.62497 478.66623" pbc="T T T" -In 0.0 0.0 0.0 2.910486 0.00385 -10.982813 -In 2.925 2.92555 3.10498 2.910486 0.00385 -10.982813 -In 0.0 2.925 2.94484 2.910486 0.00385 -10.982813 -In 2.925 5.85055 0.19982 2.910486 0.00385 -10.982813 -P 1.4625 2.92528 4.48741 -2.910486 -0.00385 10.982813 -P 4.3875 5.85082 1.74239 -2.910486 -0.00385 10.982813 -P 1.4625 5.85027 1.58225 -2.910486 -0.00385 10.982813 -P 4.3875 8.77582 4.68723 -2.910486 -0.00385 10.982813 -8 -Lattice="5.85 5.8511 0.020398142 0.0 5.85 0.589504962 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73330976 stress="609.44239 1.62158 169.24055 1.62158 -51.27807 -9.51219 169.24055 -9.51219 483.63535" pbc="T T T" -In 0.0 0.0 0.0 -5.240996 0.044218 -11.296993 -In 2.925 2.92555 2.9352 -5.240996 0.044218 -11.296993 -In 0.0 2.925 3.21975 -5.240996 0.044218 -11.296993 -In 2.925 5.85055 0.30495 -5.240996 0.044218 -11.296993 -P 1.4625 2.92528 4.53998 5.240996 -0.044218 11.296993 -P 4.3875 5.85082 1.62517 5.240996 -0.044218 11.296993 -P 1.4625 5.85027 1.90973 5.240996 -0.044218 11.296993 -P 4.3875 8.77582 4.84493 5.240996 -0.044218 11.296993 -8 -Lattice="5.85 5.8511 0.457347025 0.0 5.85 0.30194545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72240731 stress="569.22153 -0.10714 -45.70318 -0.10714 -52.29874 -4.25651 -45.70318 -4.25651 478.51827" pbc="T T T" -In 0.0 0.0 0.0 1.406724 0.022344 -10.877237 -In 2.925 2.92555 3.15367 1.406724 0.022344 -10.877237 -In 0.0 2.925 3.07597 1.406724 0.022344 -10.877237 -In 2.925 5.85055 0.37965 1.406724 0.022344 -10.877237 -P 1.4625 2.92528 4.57732 -1.406724 -0.022344 10.877237 -P 4.3875 5.85082 1.881 -1.406724 -0.022344 10.877237 -P 1.4625 5.85027 1.8033 -1.406724 -0.022344 10.877237 -P 4.3875 8.77582 4.95697 -1.406724 -0.022344 10.877237 -8 -Lattice="5.85 5.8511 0.139355691 0.0 5.85 0.469192598 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.43545377 stress="580.01588 0.83969 97.52315 0.83969 -51.46417 -6.65278 97.52315 -6.65278 480.49672" pbc="T T T" -In 0.0 0.0 0.0 -3.000926 0.030307 -11.000877 -In 2.925 2.92555 2.99468 -3.000926 0.030307 -11.000877 -In 0.0 2.925 3.1596 -3.000926 0.030307 -11.000877 -In 2.925 5.85055 0.30427 -3.000926 0.030307 -11.000877 -P 1.4625 2.92528 4.53964 3.000926 -0.030307 11.000877 -P 4.3875 5.85082 1.68431 3.000926 -0.030307 11.000877 -P 1.4625 5.85027 1.84923 3.000926 -0.030307 11.000877 -P 4.3875 8.77582 4.84391 3.000926 -0.030307 11.000877 -8 -Lattice="5.85 5.8511 0.509059356 0.0 5.85 0.044671987 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13656392 stress="596.961 0.03264 -137.01115 0.03264 -54.5011 -0.73841 -137.01115 -0.73841 479.94003" pbc="T T T" -In 0.0 0.0 0.0 4.246624 0.004304 -11.139649 -In 2.925 2.92555 3.17953 4.246624 0.004304 -11.139649 -In 0.0 2.925 2.94734 4.246624 0.004304 -11.139649 -In 2.925 5.85055 0.27687 4.246624 0.004304 -11.139649 -P 1.4625 2.92528 4.52593 -4.246624 -0.004304 11.139649 -P 4.3875 5.85082 1.85546 -4.246624 -0.004304 11.139649 -P 1.4625 5.85027 1.62327 -4.246624 -0.004304 11.139649 -P 4.3875 8.77582 4.8028 -4.246624 -0.004304 11.139649 -8 -Lattice="5.85 5.8511 0.465972482 0.0 5.85 0.044154019 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25564709 stress="591.57632 0.0432 -124.3505 0.0432 -54.24767 -0.71998 -124.3505 -0.71998 479.54362" pbc="T T T" -In 0.0 0.0 0.0 3.849201 0.004259 -11.08759 -In 2.925 2.92555 3.15799 3.849201 0.004259 -11.08759 -In 0.0 2.925 2.94708 3.849201 0.004259 -11.08759 -In 2.925 5.85055 0.25506 3.849201 0.004259 -11.08759 -P 1.4625 2.92528 4.51503 -3.849201 -0.004259 11.08759 -P 4.3875 5.85082 1.82302 -3.849201 -0.004259 11.08759 -P 1.4625 5.85027 1.61211 -3.849201 -0.004259 11.08759 -P 4.3875 8.77582 4.77009 -3.849201 -0.004259 11.08759 -8 -Lattice="5.85 5.8511 0.146253639 0.0 5.85 0.680349343 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83556042 stress="602.84101 1.5415 159.25647 1.5415 -49.82164 -11.04812 159.25647 -11.04812 484.14396" pbc="T T T" -In 0.0 0.0 0.0 -4.910541 0.052257 -11.252549 -In 2.925 2.92555 2.99813 -4.910541 0.052257 -11.252549 -In 0.0 2.925 3.26517 -4.910541 0.052257 -11.252549 -In 2.925 5.85055 0.4133 -4.910541 0.052257 -11.252549 -P 1.4625 2.92528 4.59415 4.910541 -0.052257 11.252549 -P 4.3875 5.85082 1.74228 4.910541 -0.052257 11.252549 -P 1.4625 5.85027 2.00933 4.910541 -0.052257 11.252549 -P 4.3875 8.77582 5.00745 4.910541 -0.052257 11.252549 -8 -Lattice="5.85 5.8511 0.041405162 0.0 5.85 0.155089243 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76968583 stress="568.22648 0.24383 33.36582 0.24383 -52.87904 -2.27718 33.36582 -2.27718 477.72352" pbc="T T T" -In 0.0 0.0 0.0 -1.028213 0.012611 -10.857772 -In 2.925 2.92555 2.9457 -1.028213 0.012611 -10.857772 -In 0.0 2.925 3.00254 -1.028213 0.012611 -10.857772 -In 2.925 5.85055 0.09825 -1.028213 0.012611 -10.857772 -P 1.4625 2.92528 4.43662 1.028213 -0.012611 10.857772 -P 4.3875 5.85082 1.53233 1.028213 -0.012611 10.857772 -P 1.4625 5.85027 1.58917 1.028213 -0.012611 10.857772 -P 4.3875 8.77582 4.53487 1.028213 -0.012611 10.857772 -8 -Lattice="5.85 5.8511 0.29457564 0.0 5.85 0.307919678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79665676 stress="565.83049 0.16153 3.92637 0.16153 -52.09946 -4.24891 3.92637 -4.24891 478.28728" pbc="T T T" -In 0.0 0.0 0.0 -0.120697 0.022204 -10.844271 -In 2.925 2.92555 3.07229 -0.120697 0.022204 -10.844271 -In 0.0 2.925 3.07896 -0.120697 0.022204 -10.844271 -In 2.925 5.85055 0.30125 -0.120697 0.022204 -10.844271 -P 1.4625 2.92528 4.53812 0.120697 -0.022204 10.844271 -P 4.3875 5.85082 1.76041 0.120697 -0.022204 10.844271 -P 1.4625 5.85027 1.76708 0.120697 -0.022204 10.844271 -P 4.3875 8.77582 4.83937 0.120697 -0.022204 10.844271 -8 -Lattice="5.85 5.8511 0.634699217 0.0 5.85 0.240475257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31590836 stress="588.15212 -0.36854 -116.26029 -0.36854 -53.54363 -3.68523 -116.26029 -3.68523 479.68937" pbc="T T T" -In 0.0 0.0 0.0 3.593389 0.018913 -11.057167 -In 2.925 2.92555 3.24235 3.593389 0.018913 -11.057167 -In 0.0 2.925 3.04524 3.593389 0.018913 -11.057167 -In 2.925 5.85055 0.43759 3.593389 0.018913 -11.057167 -P 1.4625 2.92528 4.60629 -3.593389 -0.018913 11.057167 -P 4.3875 5.85082 1.99864 -3.593389 -0.018913 11.057167 -P 1.4625 5.85027 1.80153 -3.593389 -0.018913 11.057167 -P 4.3875 8.77582 5.04388 -3.593389 -0.018913 11.057167 -8 -Lattice="5.85 5.8511 0.482657829 0.0 5.85 0.428472483 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77376553 stress="565.37536 0.03598 -15.97483 0.03598 -51.19208 -5.74693 -15.97483 -5.74693 479.09132" pbc="T T T" -In 0.0 0.0 0.0 0.490193 0.027375 -10.854353 -In 2.925 2.92555 3.16633 0.490193 0.027375 -10.854353 -In 0.0 2.925 3.13924 0.490193 0.027375 -10.854353 -In 2.925 5.85055 0.45557 0.490193 0.027375 -10.854353 -P 1.4625 2.92528 4.61528 -0.490193 -0.027375 10.854353 -P 4.3875 5.85082 1.93161 -0.490193 -0.027375 10.854353 -P 1.4625 5.85027 1.90452 -0.490193 -0.027375 10.854353 -P 4.3875 8.77582 5.07085 -0.490193 -0.027375 10.854353 -8 -Lattice="5.85 5.8511 0.642421031 0.0 5.85 0.351431324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52700698 stress="577.49523 -0.37763 -85.79656 -0.37763 -52.35785 -5.05448 -85.79656 -5.05448 479.45952" pbc="T T T" -In 0.0 0.0 0.0 2.642859 0.025186 -10.962364 -In 2.925 2.92555 3.24621 2.642859 0.025186 -10.962364 -In 0.0 2.925 3.10072 2.642859 0.025186 -10.962364 -In 2.925 5.85055 0.49693 2.642859 0.025186 -10.962364 -P 1.4625 2.92528 4.63596 -2.642859 -0.025186 10.962364 -P 4.3875 5.85082 2.03217 -2.642859 -0.025186 10.962364 -P 1.4625 5.85027 1.88668 -2.642859 -0.025186 10.962364 -P 4.3875 8.77582 5.13289 -2.642859 -0.025186 10.962364 -8 -Lattice="5.85 5.8511 0.223812712 0.0 5.85 0.189243319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80405955 stress="566.5193 0.09957 -10.13512 0.09957 -52.68863 -2.73084 -10.13512 -2.73084 477.70214" pbc="T T T" -In 0.0 0.0 0.0 0.31239 0.015251 -10.84201 -In 2.925 2.92555 3.03691 0.31239 0.015251 -10.84201 -In 0.0 2.925 3.01962 0.31239 0.015251 -10.84201 -In 2.925 5.85055 0.20653 0.31239 0.015251 -10.84201 -P 1.4625 2.92528 4.49076 -0.31239 -0.015251 10.84201 -P 4.3875 5.85082 1.67767 -0.31239 -0.015251 10.84201 -P 1.4625 5.85027 1.66039 -0.31239 -0.015251 10.84201 -P 4.3875 8.77582 4.69729 -0.31239 -0.015251 10.84201 -8 -Lattice="5.85 5.8511 0.641033852 0.0 5.85 0.419467955 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63022467 stress="571.94336 -0.29727 -65.36691 -0.29727 -51.56399 -5.82573 -65.36691 -5.82573 479.50786" pbc="T T T" -In 0.0 0.0 0.0 2.009095 0.02798 -10.916808 -In 2.925 2.92555 3.24552 2.009095 0.02798 -10.916808 -In 0.0 2.925 3.13473 2.009095 0.02798 -10.916808 -In 2.925 5.85055 0.53025 2.009095 0.02798 -10.916808 -P 1.4625 2.92528 4.65263 -2.009095 -0.02798 10.916808 -P 4.3875 5.85082 2.04814 -2.009095 -0.02798 10.916808 -P 1.4625 5.85027 1.93736 -2.009095 -0.02798 10.916808 -P 4.3875 8.77582 5.18288 -2.009095 -0.02798 10.916808 -8 -Lattice="5.85 5.8511 0.32935867 0.0 5.85 0.047638925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56593522 stress="577.61488 0.06515 -82.8261 0.06515 -53.55141 -0.74155 -82.8261 -0.74155 478.37927" pbc="T T T" -In 0.0 0.0 0.0 2.556771 0.004476 -10.950316 -In 2.925 2.92555 3.08968 2.556771 0.004476 -10.950316 -In 0.0 2.925 2.94882 2.556771 0.004476 -10.950316 -In 2.925 5.85055 0.1885 2.556771 0.004476 -10.950316 -P 1.4625 2.92528 4.48175 -2.556771 -0.004476 10.950316 -P 4.3875 5.85082 1.72143 -2.556771 -0.004476 10.950316 -P 1.4625 5.85027 1.58057 -2.556771 -0.004476 10.950316 -P 4.3875 8.77582 4.67025 -2.556771 -0.004476 10.950316 -8 -Lattice="5.85 5.8511 0.545832118 0.0 5.85 0.586465873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7540651 stress="563.87449 0.22488 12.02944 0.22488 -49.56053 -7.84239 12.02944 -7.84239 480.33847" pbc="T T T" -In 0.0 0.0 0.0 -0.36801 0.033772 -10.865693 -In 2.925 2.92555 3.19792 -0.36801 0.033772 -10.865693 -In 0.0 2.925 3.21823 -0.36801 0.033772 -10.865693 -In 2.925 5.85055 0.56615 -0.36801 0.033772 -10.865693 -P 1.4625 2.92528 4.67057 0.36801 -0.033772 10.865693 -P 4.3875 5.85082 2.01849 0.36801 -0.033772 10.865693 -P 1.4625 5.85027 2.03881 0.36801 -0.033772 10.865693 -P 4.3875 8.77582 5.23672 0.36801 -0.033772 10.865693 -8 -Lattice="5.85 5.8511 0.307206549 0.0 5.85 0.533720795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60657675 stress="571.2895 0.62493 67.03001 0.62493 -50.44962 -7.34065 67.03001 -7.34065 480.4008" pbc="T T T" -In 0.0 0.0 0.0 -2.055487 0.032751 -10.927854 -In 2.925 2.92555 3.0786 -2.055487 0.032751 -10.927854 -In 0.0 2.925 3.19186 -2.055487 0.032751 -10.927854 -In 2.925 5.85055 0.42046 -2.055487 0.032751 -10.927854 -P 1.4625 2.92528 4.59773 2.055487 -0.032751 10.927854 -P 4.3875 5.85082 1.82634 2.055487 -0.032751 10.927854 -P 1.4625 5.85027 1.93959 2.055487 -0.032751 10.927854 -P 4.3875 8.77582 5.0182 2.055487 -0.032751 10.927854 -8 -Lattice="5.85 5.8511 0.311306249 0.0 5.85 0.323081349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79516598 stress="565.73275 0.15998 3.46512 0.15998 -51.99809 -4.43574 3.46512 -4.43574 478.37884" pbc="T T T" -In 0.0 0.0 0.0 -0.106525 0.022933 -10.844834 -In 2.925 2.92555 3.08065 -0.106525 0.022933 -10.844834 -In 0.0 2.925 3.08654 -0.106525 0.022933 -10.844834 -In 2.925 5.85055 0.31719 -0.106525 0.022933 -10.844834 -P 1.4625 2.92528 4.5461 0.106525 -0.022933 10.844834 -P 4.3875 5.85082 1.77675 0.106525 -0.022933 10.844834 -P 1.4625 5.85027 1.78264 0.106525 -0.022933 10.844834 -P 4.3875 8.77582 4.86329 0.106525 -0.022933 10.844834 -8 -Lattice="5.85 5.8511 0.407340899 0.0 5.85 0.008803397 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31625635 stress="588.85736 0.12886 -117.42847 0.12886 -54.12947 -0.15054 -117.42847 -0.15054 479.32036" pbc="T T T" -In 0.0 0.0 0.0 3.632887 0.001314 -11.061091 -In 2.925 2.92555 3.12867 3.632887 0.001314 -11.061091 -In 0.0 2.925 2.9294 3.632887 0.001314 -11.061091 -In 2.925 5.85055 0.20807 3.632887 0.001314 -11.061091 -P 1.4625 2.92528 4.49154 -3.632887 -0.001314 11.061091 -P 4.3875 5.85082 1.77021 -3.632887 -0.001314 11.061091 -P 1.4625 5.85027 1.57094 -3.632887 -0.001314 11.061091 -P 4.3875 8.77582 4.69961 -3.632887 -0.001314 11.061091 -8 -Lattice="5.85 5.8511 0.254672065 0.0 5.85 0.006519458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62218809 stress="575.12549 0.13375 -72.90989 0.13375 -53.4333 -0.10186 -72.90989 -0.10186 478.12852" pbc="T T T" -In 0.0 0.0 0.0 2.249921 0.000908 -10.925256 -In 2.925 2.92555 3.05234 2.249921 0.000908 -10.925256 -In 0.0 2.925 2.92826 2.249921 0.000908 -10.925256 -In 2.925 5.85055 0.1306 2.249921 0.000908 -10.925256 -P 1.4625 2.92528 4.4528 -2.249921 -0.000908 10.925256 -P 4.3875 5.85082 1.65513 -2.249921 -0.000908 10.925256 -P 1.4625 5.85027 1.53106 -2.249921 -0.000908 10.925256 -P 4.3875 8.77582 4.58339 -2.249921 -0.000908 10.925256 -8 -Lattice="5.85 5.8511 0.116095667 0.0 5.85 0.677258184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74190222 stress="607.10627 1.64081 167.33431 1.64081 -50.00853 -11.14541 167.33431 -11.14541 484.38843" pbc="T T T" -In 0.0 0.0 0.0 -5.167577 0.053013 -11.291357 -In 2.925 2.92555 2.98305 -5.167577 0.053013 -11.291357 -In 0.0 2.925 3.26363 -5.167577 0.053013 -11.291357 -In 2.925 5.85055 0.39668 -5.167577 0.053013 -11.291357 -P 1.4625 2.92528 4.58584 5.167577 -0.053013 11.291357 -P 4.3875 5.85082 1.71889 5.167577 -0.053013 11.291357 -P 1.4625 5.85027 1.99947 5.167577 -0.053013 11.291357 -P 4.3875 8.77582 4.98252 5.167577 -0.053013 11.291357 -8 -Lattice="5.85 5.8511 0.065879067 0.0 5.85 0.329133885 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5778669 stress="575.43996 0.58246 77.55689 0.58246 -52.41988 -4.66304 77.55689 -4.66304 479.18207" pbc="T T T" -In 0.0 0.0 0.0 -2.388927 0.023221 -10.940451 -In 2.925 2.92555 2.95794 -2.388927 0.023221 -10.940451 -In 0.0 2.925 3.08957 -2.388927 0.023221 -10.940451 -In 2.925 5.85055 0.19751 -2.388927 0.023221 -10.940451 -P 1.4625 2.92528 4.48625 2.388927 -0.023221 10.940451 -P 4.3875 5.85082 1.59419 2.388927 -0.023221 10.940451 -P 1.4625 5.85027 1.72582 2.388927 -0.023221 10.940451 -P 4.3875 8.77582 4.68376 2.388927 -0.023221 10.940451 -8 -Lattice="5.85 5.8511 0.462500404 0.0 5.85 0.528431287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75505313 stress="564.75574 0.27728 19.48343 0.27728 -50.22862 -7.0405 19.48343 -7.0405 479.86352" pbc="T T T" -In 0.0 0.0 0.0 -0.596948 0.031177 -10.863937 -In 2.925 2.92555 3.15625 -0.596948 0.031177 -10.863937 -In 0.0 2.925 3.18922 -0.596948 0.031177 -10.863937 -In 2.925 5.85055 0.49547 -0.596948 0.031177 -10.863937 -P 1.4625 2.92528 4.63523 0.596948 -0.031177 10.863937 -P 4.3875 5.85082 1.94148 0.596948 -0.031177 10.863937 -P 1.4625 5.85027 1.97445 0.596948 -0.031177 10.863937 -P 4.3875 8.77582 5.1307 0.596948 -0.031177 10.863937 -8 -Lattice="5.85 5.8511 0.620322054 0.0 5.85 0.235187327 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33870261 stress="587.15425 -0.34731 -113.55788 -0.34731 -53.52468 -3.60166 -113.55788 -3.60166 479.5961" pbc="T T T" -In 0.0 0.0 0.0 3.509142 0.018601 -11.047381 -In 2.925 2.92555 3.23516 3.509142 0.018601 -11.047381 -In 0.0 2.925 3.04259 3.509142 0.018601 -11.047381 -In 2.925 5.85055 0.42775 3.509142 0.018601 -11.047381 -P 1.4625 2.92528 4.60138 -3.509142 -0.018601 11.047381 -P 4.3875 5.85082 1.98654 -3.509142 -0.018601 11.047381 -P 1.4625 5.85027 1.79397 -3.509142 -0.018601 11.047381 -P 4.3875 8.77582 5.02913 -3.509142 -0.018601 11.047381 -8 -Lattice="5.85 5.8511 0.48932803 0.0 5.85 0.570193999 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74145732 stress="564.69718 0.30784 23.93581 0.30784 -49.77957 -7.63378 23.93581 -7.63378 480.24279" pbc="T T T" -In 0.0 0.0 0.0 -0.7324 0.033123 -10.870689 -In 2.925 2.92555 3.16966 -0.7324 0.033123 -10.870689 -In 0.0 2.925 3.2101 -0.7324 0.033123 -10.870689 -In 2.925 5.85055 0.52976 -0.7324 0.033123 -10.870689 -P 1.4625 2.92528 4.65238 0.7324 -0.033123 10.870689 -P 4.3875 5.85082 1.97204 0.7324 -0.033123 10.870689 -P 1.4625 5.85027 2.01248 0.7324 -0.033123 10.870689 -P 4.3875 8.77582 5.18214 0.7324 -0.033123 10.870689 -8 -Lattice="5.85 5.8511 0.027539086 0.0 5.85 0.235279638 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66922438 stress="572.20882 0.41041 61.08233 0.41041 -52.80291 -3.40193 61.08233 -3.40193 478.41148" pbc="T T T" -In 0.0 0.0 0.0 -1.882208 0.018006 -10.901702 -In 2.925 2.92555 2.93877 -1.882208 0.018006 -10.901702 -In 0.0 2.925 3.04264 -1.882208 0.018006 -10.901702 -In 2.925 5.85055 0.13141 -1.882208 0.018006 -10.901702 -P 1.4625 2.92528 4.4532 1.882208 -0.018006 10.901702 -P 4.3875 5.85082 1.54197 1.882208 -0.018006 10.901702 -P 1.4625 5.85027 1.64584 1.882208 -0.018006 10.901702 -P 4.3875 8.77582 4.58461 1.882208 -0.018006 10.901702 -8 -Lattice="5.85 5.8511 0.030724229 0.0 5.85 0.109006126 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79326129 stress="567.36555 0.19074 22.96124 0.19074 -52.9213 -1.61566 22.96124 -1.61566 477.50999" pbc="T T T" -In 0.0 0.0 0.0 -0.707681 0.009065 -10.847502 -In 2.925 2.92555 2.94036 -0.707681 0.009065 -10.847502 -In 0.0 2.925 2.9795 -0.707681 0.009065 -10.847502 -In 2.925 5.85055 0.06987 -0.707681 0.009065 -10.847502 -P 1.4625 2.92528 4.42243 0.707681 -0.009065 10.847502 -P 4.3875 5.85082 1.51279 0.707681 -0.009065 10.847502 -P 1.4625 5.85027 1.55194 0.707681 -0.009065 10.847502 -P 4.3875 8.77582 4.4923 0.707681 -0.009065 10.847502 -8 -Lattice="5.85 5.8511 0.59418988 0.0 5.85 0.14740328 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18331241 stress="594.6506 -0.21674 -131.81023 -0.21674 -54.21691 -2.35503 -131.81023 -2.35503 479.88657" pbc="T T T" -In 0.0 0.0 0.0 4.082167 0.012371 -11.117469 -In 2.925 2.92555 3.22209 4.082167 0.012371 -11.117469 -In 0.0 2.925 2.9987 4.082167 0.012371 -11.117469 -In 2.925 5.85055 0.3708 4.082167 0.012371 -11.117469 -P 1.4625 2.92528 4.5729 -4.082167 -0.012371 11.117469 -P 4.3875 5.85082 1.94499 -4.082167 -0.012371 11.117469 -P 1.4625 5.85027 1.7216 -4.082167 -0.012371 11.117469 -P 4.3875 8.77582 4.94369 -4.082167 -0.012371 11.117469 -8 -Lattice="5.85 5.8511 0.670096497 0.0 5.85 0.32519584 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42218258 stress="582.55239 -0.44073 -101.72691 -0.44073 -52.77615 -4.79046 -101.72691 -4.79046 479.67614" pbc="T T T" -In 0.0 0.0 0.0 3.138044 0.023899 -11.008601 -In 2.925 2.92555 3.26005 3.138044 0.023899 -11.008601 -In 0.0 2.925 3.0876 3.138044 0.023899 -11.008601 -In 2.925 5.85055 0.49765 3.138044 0.023899 -11.008601 -P 1.4625 2.92528 4.63632 -3.138044 -0.023899 11.008601 -P 4.3875 5.85082 2.04637 -3.138044 -0.023899 11.008601 -P 1.4625 5.85027 1.87392 -3.138044 -0.023899 11.008601 -P 4.3875 8.77582 5.13397 -3.138044 -0.023899 11.008601 -8 -Lattice="5.85 5.8511 0.676084871 0.0 5.85 0.058431968 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6117973 stress="620.93772 -0.0534 -182.69734 -0.0534 -55.52534 -0.99674 -182.69734 -0.99674 481.48284" pbc="T T T" -In 0.0 0.0 0.0 5.701462 0.005123 -11.365207 -In 2.925 2.92555 3.26304 5.701462 0.005123 -11.365207 -In 0.0 2.925 2.95422 5.701462 0.005123 -11.365207 -In 2.925 5.85055 0.36726 5.701462 0.005123 -11.365207 -P 1.4625 2.92528 4.57113 -5.701462 -0.005123 11.365207 -P 4.3875 5.85082 1.98417 -5.701462 -0.005123 11.365207 -P 1.4625 5.85027 1.67535 -5.701462 -0.005123 11.365207 -P 4.3875 8.77582 4.93839 -5.701462 -0.005123 11.365207 -8 -Lattice="5.85 5.8511 0.324945554 0.0 5.85 0.205809054 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76227085 stress="568.27399 -0.00177 -34.97181 -0.00177 -52.72111 -2.98087 -34.97181 -2.98087 477.93692" pbc="T T T" -In 0.0 0.0 0.0 1.077625 0.016552 -10.860603 -In 2.925 2.92555 3.08747 1.077625 0.016552 -10.860603 -In 0.0 2.925 3.0279 1.077625 0.016552 -10.860603 -In 2.925 5.85055 0.26538 1.077625 0.016552 -10.860603 -P 1.4625 2.92528 4.52019 -1.077625 -0.016552 10.860603 -P 4.3875 5.85082 1.75766 -1.077625 -0.016552 10.860603 -P 1.4625 5.85027 1.69809 -1.077625 -0.016552 10.860603 -P 4.3875 8.77582 4.78557 -1.077625 -0.016552 10.860603 -8 -Lattice="5.85 5.8511 0.454076912 0.0 5.85 0.562225807 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7265579 stress="565.48651 0.36549 32.00653 0.36549 -49.90071 -7.54804 32.00653 -7.54804 480.22643" pbc="T T T" -In 0.0 0.0 0.0 -0.979671 0.032916 -10.876898 -In 2.925 2.92555 3.15204 -0.979671 0.032916 -10.876898 -In 0.0 2.925 3.20611 -0.979671 0.032916 -10.876898 -In 2.925 5.85055 0.50815 -0.979671 0.032916 -10.876898 -P 1.4625 2.92528 4.64158 0.979671 -0.032916 10.876898 -P 4.3875 5.85082 1.94361 0.979671 -0.032916 10.876898 -P 1.4625 5.85027 1.99769 0.979671 -0.032916 10.876898 -P 4.3875 8.77582 5.14973 0.979671 -0.032916 10.876898 -8 -Lattice="5.85 5.8511 0.423789883 0.0 5.85 0.474775503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7685133 stress="564.95895 0.24603 15.03972 0.24603 -50.76427 -6.32092 15.03972 -6.32092 479.42223" pbc="T T T" -In 0.0 0.0 0.0 -0.461474 0.028941 -10.857164 -In 2.925 2.92555 3.13689 -0.461474 0.028941 -10.857164 -In 0.0 2.925 3.16239 -0.461474 0.028941 -10.857164 -In 2.925 5.85055 0.44928 -0.461474 0.028941 -10.857164 -P 1.4625 2.92528 4.61214 0.461474 -0.028941 10.857164 -P 4.3875 5.85082 1.89904 0.461474 -0.028941 10.857164 -P 1.4625 5.85027 1.92453 0.461474 -0.028941 10.857164 -P 4.3875 8.77582 5.06142 0.461474 -0.028941 10.857164 -8 -Lattice="5.85 5.8511 0.252616914 0.0 5.85 0.599988341 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37588222 stress="580.41167 0.93915 103.13987 0.93915 -50.07415 -8.72218 103.13987 -8.72218 481.72924" pbc="T T T" -In 0.0 0.0 0.0 -3.164625 0.039145 -11.026879 -In 2.925 2.92555 3.05131 -3.164625 0.039145 -11.026879 -In 0.0 2.925 3.22499 -3.164625 0.039145 -11.026879 -In 2.925 5.85055 0.4263 -3.164625 0.039145 -11.026879 -P 1.4625 2.92528 4.60065 3.164625 -0.039145 11.026879 -P 4.3875 5.85082 1.80196 3.164625 -0.039145 11.026879 -P 1.4625 5.85027 1.97565 3.164625 -0.039145 11.026879 -P 4.3875 8.77582 5.02695 3.164625 -0.039145 11.026879 -8 -Lattice="5.85 5.8511 0.124076057 0.0 5.85 0.262522357 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74186806 stress="568.72312 0.33788 40.69355 0.33788 -52.49946 -3.71229 40.69355 -3.71229 478.25245" pbc="T T T" -In 0.0 0.0 0.0 -1.252857 0.019715 -10.869013 -In 2.925 2.92555 2.98704 -1.252857 0.019715 -10.869013 -In 0.0 2.925 3.05626 -1.252857 0.019715 -10.869013 -In 2.925 5.85055 0.1933 -1.252857 0.019715 -10.869013 -P 1.4625 2.92528 4.48415 1.252857 -0.019715 10.869013 -P 4.3875 5.85082 1.62119 1.252857 -0.019715 10.869013 -P 1.4625 5.85027 1.69041 1.252857 -0.019715 10.869013 -P 4.3875 8.77582 4.67745 1.252857 -0.019715 10.869013 -8 -Lattice="5.85 5.8511 0.435563582 0.0 5.85 0.645485431 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60947674 stress="569.2307 0.58707 62.38507 0.58707 -49.06829 -9.00046 62.38507 -9.00046 481.33358" pbc="T T T" -In 0.0 0.0 0.0 -1.905504 0.03909 -10.928565 -In 2.925 2.92555 3.14278 -1.905504 0.03909 -10.928565 -In 0.0 2.925 3.24774 -1.905504 0.03909 -10.928565 -In 2.925 5.85055 0.54052 -1.905504 0.03909 -10.928565 -P 1.4625 2.92528 4.65776 1.905504 -0.03909 10.928565 -P 4.3875 5.85082 1.95054 1.905504 -0.03909 10.928565 -P 1.4625 5.85027 2.0555 1.905504 -0.03909 10.928565 -P 4.3875 8.77582 5.19829 1.905504 -0.03909 10.928565 -8 -Lattice="5.85 5.8511 0.510678613 0.0 5.85 0.139419273 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37862569 stress="585.84019 -0.14513 -109.37159 -0.14513 -53.82206 -2.18656 -109.37159 -2.18656 479.21929" pbc="T T T" -In 0.0 0.0 0.0 3.380392 0.011938 -11.032179 -In 2.925 2.92555 3.18034 3.380392 0.011938 -11.032179 -In 0.0 2.925 2.99471 3.380392 0.011938 -11.032179 -In 2.925 5.85055 0.32505 3.380392 0.011938 -11.032179 -P 1.4625 2.92528 4.55002 -3.380392 -0.011938 11.032179 -P 4.3875 5.85082 1.88036 -3.380392 -0.011938 11.032179 -P 1.4625 5.85027 1.69473 -3.380392 -0.011938 11.032179 -P 4.3875 8.77582 4.87507 -3.380392 -0.011938 11.032179 -8 -Lattice="5.85 5.8511 0.536360301 0.0 5.85 0.401336064 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72939625 stress="567.72207 -0.11775 -39.78843 -0.11775 -51.52576 -5.47813 -39.78843 -5.47813 479.06016" pbc="T T T" -In 0.0 0.0 0.0 1.22231 0.026749 -10.873615 -In 2.925 2.92555 3.19318 1.22231 0.026749 -10.873615 -In 0.0 2.925 3.12567 1.22231 0.026749 -10.873615 -In 2.925 5.85055 0.46885 1.22231 0.026749 -10.873615 -P 1.4625 2.92528 4.62192 -1.22231 -0.026749 10.873615 -P 4.3875 5.85082 1.9651 -1.22231 -0.026749 10.873615 -P 1.4625 5.85027 1.89759 -1.22231 -0.026749 10.873615 -P 4.3875 8.77582 5.09077 -1.22231 -0.026749 10.873615 -8 -Lattice="5.85 5.8511 0.492263318 0.0 5.85 0.433157149 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77139949 stress="565.41593 0.02576 -17.428 0.02576 -51.15596 -5.80835 -17.428 -5.80835 479.12764" pbc="T T T" -In 0.0 0.0 0.0 0.53474 0.027567 -10.855434 -In 2.925 2.92555 3.17113 0.53474 0.027567 -10.855434 -In 0.0 2.925 3.14158 0.53474 0.027567 -10.855434 -In 2.925 5.85055 0.46271 0.53474 0.027567 -10.855434 -P 1.4625 2.92528 4.61886 -0.53474 -0.027567 10.855434 -P 4.3875 5.85082 1.93999 -0.53474 -0.027567 10.855434 -P 1.4625 5.85027 1.91043 -0.53474 -0.027567 10.855434 -P 4.3875 8.77582 5.08157 -0.53474 -0.027567 10.855434 -8 -Lattice="5.85 5.8511 0.502723356 0.0 5.85 0.347001055 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71713735 stress="568.95548 -0.13294 -45.83824 -0.13294 -51.9903 -4.82261 -45.83824 -4.82261 478.78047" pbc="T T T" -In 0.0 0.0 0.0 1.409838 0.024529 -10.879145 -In 2.925 2.92555 3.17636 1.409838 0.024529 -10.879145 -In 0.0 2.925 3.0985 1.409838 0.024529 -10.879145 -In 2.925 5.85055 0.42486 1.409838 0.024529 -10.879145 -P 1.4625 2.92528 4.59993 -1.409838 -0.024529 10.879145 -P 4.3875 5.85082 1.92629 -1.409838 -0.024529 10.879145 -P 1.4625 5.85027 1.84843 -1.409838 -0.024529 10.879145 -P 4.3875 8.77582 5.02479 -1.409838 -0.024529 10.879145 -8 -Lattice="5.85 5.8511 0.120974282 0.0 5.85 0.332598946 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65442505 stress="571.93995 0.49925 62.31287 0.49925 -52.23585 -4.65034 62.31287 -4.65034 478.92461" pbc="T T T" -In 0.0 0.0 0.0 -1.918057 0.023399 -10.906828 -In 2.925 2.92555 2.98549 -1.918057 0.023399 -10.906828 -In 0.0 2.925 3.0913 -1.918057 0.023399 -10.906828 -In 2.925 5.85055 0.22679 -1.918057 0.023399 -10.906828 -P 1.4625 2.92528 4.50089 1.918057 -0.023399 10.906828 -P 4.3875 5.85082 1.63638 1.918057 -0.023399 10.906828 -P 1.4625 5.85027 1.74219 1.918057 -0.023399 10.906828 -P 4.3875 8.77582 4.72768 1.918057 -0.023399 10.906828 -8 -Lattice="5.85 5.8511 0.251375579 0.0 5.85 0.669781795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18875211 stress="587.34248 1.1468 124.62764 1.1468 -49.43642 -10.22849 124.62764 -10.22849 482.9566" pbc="T T T" -In 0.0 0.0 0.0 -3.824081 0.046978 -11.105746 -In 2.925 2.92555 3.05069 -3.824081 0.046978 -11.105746 -In 0.0 2.925 3.25989 -3.824081 0.046978 -11.105746 -In 2.925 5.85055 0.46058 -3.824081 0.046978 -11.105746 -P 1.4625 2.92528 4.61779 3.824081 -0.046978 11.105746 -P 4.3875 5.85082 1.81848 3.824081 -0.046978 11.105746 -P 1.4625 5.85027 2.02768 3.824081 -0.046978 11.105746 -P 4.3875 8.77582 5.07837 3.824081 -0.046978 11.105746 -8 -Lattice="5.85 5.8511 0.315754788 0.0 5.85 0.354320694 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78745411 stress="565.7114 0.20895 11.34675 0.20895 -51.7894 -4.81821 11.34675 -4.81821 478.58157" pbc="T T T" -In 0.0 0.0 0.0 -0.348848 0.024302 -10.848132 -In 2.925 2.92555 3.08288 -0.348848 0.024302 -10.848132 -In 0.0 2.925 3.10216 -0.348848 0.024302 -10.848132 -In 2.925 5.85055 0.33504 -0.348848 0.024302 -10.848132 -P 1.4625 2.92528 4.55502 0.348848 -0.024302 10.848132 -P 4.3875 5.85082 1.7879 0.348848 -0.024302 10.848132 -P 1.4625 5.85027 1.80718 0.348848 -0.024302 10.848132 -P 4.3875 8.77582 4.89006 0.348848 -0.024302 10.848132 -8 -Lattice="5.85 5.8511 0.449553241 0.0 5.85 0.16683026 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55912984 stress="577.5969 -0.12553 -83.16564 -0.12553 -53.33491 -2.53693 -83.16564 -2.53693 478.61144" pbc="T T T" -In 0.0 0.0 0.0 2.566169 0.014047 -10.951848 -In 2.925 2.92555 3.14978 2.566169 0.014047 -10.951848 -In 0.0 2.925 3.00842 2.566169 0.014047 -10.951848 -In 2.925 5.85055 0.30819 2.566169 0.014047 -10.951848 -P 1.4625 2.92528 4.5416 -2.566169 -0.014047 10.951848 -P 4.3875 5.85082 1.84137 -2.566169 -0.014047 10.951848 -P 1.4625 5.85027 1.70001 -2.566169 -0.014047 10.951848 -P 4.3875 8.77582 4.84979 -2.566169 -0.014047 10.951848 -8 -Lattice="5.85 5.8511 0.386427306 0.0 5.85 0.277651339 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76334394 stress="567.63372 -0.02365 -31.95958 -0.02365 -52.35821 -3.91413 -31.95958 -3.91413 478.25369" pbc="T T T" -In 0.0 0.0 0.0 0.983923 0.020907 -10.85933 -In 2.925 2.92555 3.11821 0.983923 0.020907 -10.85933 -In 0.0 2.925 3.06383 0.983923 0.020907 -10.85933 -In 2.925 5.85055 0.33204 0.983923 0.020907 -10.85933 -P 1.4625 2.92528 4.55352 -0.983923 -0.020907 10.85933 -P 4.3875 5.85082 1.82173 -0.983923 -0.020907 10.85933 -P 1.4625 5.85027 1.76735 -0.983923 -0.020907 10.85933 -P 4.3875 8.77582 4.88556 -0.983923 -0.020907 10.85933 -8 -Lattice="5.85 5.8511 0.388300291 0.0 5.85 0.520774915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71479286 stress="566.66655 0.41587 39.15464 0.41587 -50.38678 -6.99775 39.15464 -6.99775 479.93776" pbc="T T T" -In 0.0 0.0 0.0 -1.200073 0.031191 -10.881113 -In 2.925 2.92555 3.11915 -1.200073 0.031191 -10.881113 -In 0.0 2.925 3.18539 -1.200073 0.031191 -10.881113 -In 2.925 5.85055 0.45454 -1.200073 0.031191 -10.881113 -P 1.4625 2.92528 4.61477 1.200073 -0.031191 10.881113 -P 4.3875 5.85082 1.88392 1.200073 -0.031191 10.881113 -P 1.4625 5.85027 1.95016 1.200073 -0.031191 10.881113 -P 4.3875 8.77582 5.06931 1.200073 -0.031191 10.881113 -8 -Lattice="5.85 5.8511 0.008341524 0.0 5.85 0.522210276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93603642 stress="601.67958 1.37359 152.4489 1.37359 -51.78845 -8.05877 152.4489 -8.05877 482.44594" pbc="T T T" -In 0.0 0.0 0.0 -4.715444 0.036344 -11.213073 -In 2.925 2.92555 2.92917 -4.715444 0.036344 -11.213073 -In 0.0 2.925 3.18611 -4.715444 0.036344 -11.213073 -In 2.925 5.85055 0.26528 -4.715444 0.036344 -11.213073 -P 1.4625 2.92528 4.52014 4.715444 -0.036344 11.213073 -P 4.3875 5.85082 1.59931 4.715444 -0.036344 11.213073 -P 1.4625 5.85027 1.85624 4.715444 -0.036344 11.213073 -P 4.3875 8.77582 4.78541 4.715444 -0.036344 11.213073 -8 -Lattice="5.85 5.8511 0.439411252 0.0 5.85 0.641351861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6206866 stress="568.81055 0.56915 59.99883 0.56915 -49.10388 -8.91295 59.99883 -8.91295 481.25753" pbc="T T T" -In 0.0 0.0 0.0 -1.832709 0.038656 -10.923745 -In 2.925 2.92555 3.14471 -1.832709 0.038656 -10.923745 -In 0.0 2.925 3.24568 -1.832709 0.038656 -10.923745 -In 2.925 5.85055 0.54038 -1.832709 0.038656 -10.923745 -P 1.4625 2.92528 4.65769 1.832709 -0.038656 10.923745 -P 4.3875 5.85082 1.9524 1.832709 -0.038656 10.923745 -P 1.4625 5.85027 2.05337 1.832709 -0.038656 10.923745 -P 4.3875 8.77582 5.19807 1.832709 -0.038656 10.923745 -8 -Lattice="5.85 5.8511 0.156283744 0.0 5.85 0.662890553 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93081234 stress="598.9493 1.4436 150.93886 1.4436 -49.93838 -10.56584 150.93886 -10.56584 483.7051" pbc="T T T" -In 0.0 0.0 0.0 -4.650189 0.04953 -11.213354 -In 2.925 2.92555 3.00314 -4.650189 0.04953 -11.213354 -In 0.0 2.925 3.25645 -4.650189 0.04953 -11.213354 -In 2.925 5.85055 0.40959 -4.650189 0.04953 -11.213354 -P 1.4625 2.92528 4.59229 4.650189 -0.04953 11.213354 -P 4.3875 5.85082 1.74544 4.650189 -0.04953 11.213354 -P 1.4625 5.85027 1.99874 4.650189 -0.04953 11.213354 -P 4.3875 8.77582 5.00188 4.650189 -0.04953 11.213354 -8 -Lattice="5.85 5.8511 0.687184199 0.0 5.85 0.027976461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44432291 stress="628.68908 0.04176 -195.09852 0.04176 -55.86375 -0.50215 -195.09852 -0.50215 481.89992" pbc="T T T" -In 0.0 0.0 0.0 6.10332 0.002938 -11.436422 -In 2.925 2.92555 3.26859 6.10332 0.002938 -11.436422 -In 0.0 2.925 2.93899 6.10332 0.002938 -11.436422 -In 2.925 5.85055 0.35758 6.10332 0.002938 -11.436422 -P 1.4625 2.92528 4.56629 -6.10332 -0.002938 11.436422 -P 4.3875 5.85082 1.98488 -6.10332 -0.002938 11.436422 -P 1.4625 5.85027 1.65528 -6.10332 -0.002938 11.436422 -P 4.3875 8.77582 4.92387 -6.10332 -0.002938 11.436422 -8 -Lattice="5.85 5.8511 0.31937213 0.0 5.85 0.289455738 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79630926 stress="566.04252 0.09288 -8.78415 0.09288 -52.21334 -4.02773 -8.78415 -4.02773 478.19532" pbc="T T T" -In 0.0 0.0 0.0 0.270448 0.021334 -10.844525 -In 2.925 2.92555 3.08469 0.270448 0.021334 -10.844525 -In 0.0 2.925 3.06973 0.270448 0.021334 -10.844525 -In 2.925 5.85055 0.30441 0.270448 0.021334 -10.844525 -P 1.4625 2.92528 4.53971 -0.270448 -0.021334 10.844525 -P 4.3875 5.85082 1.77439 -0.270448 -0.021334 10.844525 -P 1.4625 5.85027 1.75943 -0.270448 -0.021334 10.844525 -P 4.3875 8.77582 4.84412 -0.270448 -0.021334 10.844525 -8 -Lattice="5.85 5.8511 0.190621811 0.0 5.85 0.697047624 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92317595 stress="598.57407 1.43935 151.07907 1.43935 -49.43836 -11.20219 151.07907 -11.20219 484.0207" pbc="T T T" -In 0.0 0.0 0.0 -4.649374 0.052764 -11.2159 -In 2.925 2.92555 3.02031 -4.649374 0.052764 -11.2159 -In 0.0 2.925 3.27352 -4.649374 0.052764 -11.2159 -In 2.925 5.85055 0.44383 -4.649374 0.052764 -11.2159 -P 1.4625 2.92528 4.60942 4.649374 -0.052764 11.2159 -P 4.3875 5.85082 1.77973 4.649374 -0.052764 11.2159 -P 1.4625 5.85027 2.03294 4.649374 -0.052764 11.2159 -P 4.3875 8.77582 5.05325 4.649374 -0.052764 11.2159 -8 -Lattice="5.85 5.8511 0.385126678 0.0 5.85 0.169913851 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66436098 stress="572.85884 -0.07013 -63.23485 -0.07013 -53.0815 -2.53873 -63.23485 -2.53873 478.20198" pbc="T T T" -In 0.0 0.0 0.0 1.949847 0.014226 -10.904878 -In 2.925 2.92555 3.11756 1.949847 0.014226 -10.904878 -In 0.0 2.925 3.00996 1.949847 0.014226 -10.904878 -In 2.925 5.85055 0.27752 1.949847 0.014226 -10.904878 -P 1.4625 2.92528 4.52626 -1.949847 -0.014226 10.904878 -P 4.3875 5.85082 1.79382 -1.949847 -0.014226 10.904878 -P 1.4625 5.85027 1.68622 -1.949847 -0.014226 10.904878 -P 4.3875 8.77582 4.80378 -1.949847 -0.014226 10.904878 -8 -Lattice="5.85 5.8511 0.055837893 0.0 5.85 0.653819294 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61169923 stress="613.49961 1.76834 178.2143 1.76834 -50.56058 -10.90137 178.2143 -10.90137 484.54896" pbc="T T T" -In 0.0 0.0 0.0 -5.518654 0.051995 -11.345816 -In 2.925 2.92555 2.95292 -5.518654 0.051995 -11.345816 -In 0.0 2.925 3.25191 -5.518654 0.051995 -11.345816 -In 2.925 5.85055 0.35483 -5.518654 0.051995 -11.345816 -P 1.4625 2.92528 4.56491 5.518654 -0.051995 11.345816 -P 4.3875 5.85082 1.66783 5.518654 -0.051995 11.345816 -P 1.4625 5.85027 1.96682 5.518654 -0.051995 11.345816 -P 4.3875 8.77582 4.91974 5.518654 -0.051995 11.345816 -8 -Lattice="5.85 5.8511 0.060957102 0.0 5.85 0.046776292 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81370198 stress="566.59767 0.13439 -4.15371 0.13439 -52.95146 -0.69844 -4.15371 -0.69844 477.3146" pbc="T T T" -In 0.0 0.0 0.0 0.128153 0.004027 -10.838637 -In 2.925 2.92555 2.95548 0.128153 0.004027 -10.838637 -In 0.0 2.925 2.94839 0.128153 0.004027 -10.838637 -In 2.925 5.85055 0.05387 0.128153 0.004027 -10.838637 -P 1.4625 2.92528 4.41443 -0.128153 -0.004027 10.838637 -P 4.3875 5.85082 1.51991 -0.128153 -0.004027 10.838637 -P 1.4625 5.85027 1.51282 -0.128153 -0.004027 10.838637 -P 4.3875 8.77582 4.4683 -0.128153 -0.004027 10.838637 -8 -Lattice="5.85 5.8511 0.699135906 0.0 5.85 0.698822082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73813685 stress="562.61751 0.13843 -0.1003 0.13843 -48.08198 -9.54128 -0.1003 -9.54128 481.39724" pbc="T T T" -In 0.0 0.0 0.0 0.002742 0.040059 -10.875169 -In 2.925 2.92555 3.27457 0.002742 0.040059 -10.875169 -In 0.0 2.925 3.27441 0.002742 0.040059 -10.875169 -In 2.925 5.85055 0.69898 0.002742 0.040059 -10.875169 -P 1.4625 2.92528 4.73699 -0.002742 -0.040059 10.875169 -P 4.3875 5.85082 2.16156 -0.002742 -0.040059 10.875169 -P 1.4625 5.85027 2.1614 -0.002742 -0.040059 10.875169 -P 4.3875 8.77582 5.43597 -0.002742 -0.040059 10.875169 -8 -Lattice="5.85 5.8511 0.186330109 0.0 5.85 0.535625059 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38322679 stress="581.2621 0.92807 103.48729 0.92807 -50.83693 -7.69762 103.48729 -7.69762 481.16975" pbc="T T T" -In 0.0 0.0 0.0 -3.181246 0.034581 -11.023343 -In 2.925 2.92555 3.01817 -3.181246 0.034581 -11.023343 -In 0.0 2.925 3.19281 -3.181246 0.034581 -11.023343 -In 2.925 5.85055 0.36098 -3.181246 0.034581 -11.023343 -P 1.4625 2.92528 4.56799 3.181246 -0.034581 11.023343 -P 4.3875 5.85082 1.73615 3.181246 -0.034581 11.023343 -P 1.4625 5.85027 1.9108 3.181246 -0.034581 11.023343 -P 4.3875 8.77582 4.92897 3.181246 -0.034581 11.023343 -8 -Lattice="5.85 5.8511 0.200484491 0.0 5.85 0.166877165 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80577552 stress="566.573 0.10457 -9.8511 0.10457 -52.75628 -2.42704 -9.8511 -2.42704 477.61716" pbc="T T T" -In 0.0 0.0 0.0 0.303684 0.013658 -10.841434 -In 2.925 2.92555 3.02524 0.303684 0.013658 -10.841434 -In 0.0 2.925 3.00844 0.303684 0.013658 -10.841434 -In 2.925 5.85055 0.18368 0.303684 0.013658 -10.841434 -P 1.4625 2.92528 4.47934 -0.303684 -0.013658 10.841434 -P 4.3875 5.85082 1.65458 -0.303684 -0.013658 10.841434 -P 1.4625 5.85027 1.63778 -0.303684 -0.013658 10.841434 -P 4.3875 8.77582 4.66302 -0.303684 -0.013658 10.841434 -8 -Lattice="5.85 5.8511 0.324776927 0.0 5.85 0.621621548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47475705 stress="575.62089 0.80426 88.17929 0.80426 -49.62265 -8.89148 88.17929 -8.89148 481.5836" pbc="T T T" -In 0.0 0.0 0.0 -2.700094 0.039495 -10.985242 -In 2.925 2.92555 3.08739 -2.700094 0.039495 -10.985242 -In 0.0 2.925 3.23581 -2.700094 0.039495 -10.985242 -In 2.925 5.85055 0.4732 -2.700094 0.039495 -10.985242 -P 1.4625 2.92528 4.6241 2.700094 -0.039495 10.985242 -P 4.3875 5.85082 1.86149 2.700094 -0.039495 10.985242 -P 1.4625 5.85027 2.00991 2.700094 -0.039495 10.985242 -P 4.3875 8.77582 5.0973 2.700094 -0.039495 10.985242 -8 -Lattice="5.85 5.8511 0.544127819 0.0 5.85 0.386473961 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71052377 stress="568.76411 -0.15578 -46.44871 -0.15578 -51.69093 -5.31831 -46.44871 -5.31831 479.02998" pbc="T T T" -In 0.0 0.0 0.0 1.42758 0.026256 -10.881878 -In 2.925 2.92555 3.19706 1.42758 0.026256 -10.881878 -In 0.0 2.925 3.11824 1.42758 0.026256 -10.881878 -In 2.925 5.85055 0.4653 1.42758 0.026256 -10.881878 -P 1.4625 2.92528 4.62015 -1.42758 -0.026256 10.881878 -P 4.3875 5.85082 1.96721 -1.42758 -0.026256 10.881878 -P 1.4625 5.85027 1.88839 -1.42758 -0.026256 10.881878 -P 4.3875 8.77582 5.08545 -1.42758 -0.026256 10.881878 -8 -Lattice="5.85 5.8511 0.036764364 0.0 5.85 0.696908933 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35153546 stress="624.40061 2.01163 197.0906 2.01163 -50.30979 -12.12889 197.0906 -12.12889 485.6081" pbc="T T T" -In 0.0 0.0 0.0 -6.119144 0.059051 -11.450876 -In 2.925 2.92555 2.94338 -6.119144 0.059051 -11.450876 -In 0.0 2.925 3.27345 -6.119144 0.059051 -11.450876 -In 2.925 5.85055 0.36684 -6.119144 0.059051 -11.450876 -P 1.4625 2.92528 4.57092 6.119144 -0.059051 11.450876 -P 4.3875 5.85082 1.6643 6.119144 -0.059051 11.450876 -P 1.4625 5.85027 1.99437 6.119144 -0.059051 11.450876 -P 4.3875 8.77582 4.93775 6.119144 -0.059051 11.450876 -8 -Lattice="5.85 5.8511 0.69418689 0.0 5.85 0.104266032 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71632772 stress="616.07893 -0.18931 -174.43206 -0.18931 -55.25387 -1.73821 -174.43206 -1.73821 481.22137" pbc="T T T" -In 0.0 0.0 0.0 5.435191 0.008513 -11.319774 -In 2.925 2.92555 3.27209 5.435191 0.008513 -11.319774 -In 0.0 2.925 2.97713 5.435191 0.008513 -11.319774 -In 2.925 5.85055 0.39923 5.435191 0.008513 -11.319774 -P 1.4625 2.92528 4.58711 -5.435191 -0.008513 11.319774 -P 4.3875 5.85082 2.00921 -5.435191 -0.008513 11.319774 -P 1.4625 5.85027 1.71425 -5.435191 -0.008513 11.319774 -P 4.3875 8.77582 4.98634 -5.435191 -0.008513 11.319774 -8 -Lattice="5.85 5.8511 0.544474818 0.0 5.85 0.371878543 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69683378 stress="569.56495 -0.1763 -50.84059 -0.1763 -51.83769 -5.15199 -50.84059 -5.15199 478.99332" pbc="T T T" -In 0.0 0.0 0.0 1.56321 0.025697 -10.88792 -In 2.925 2.92555 3.19724 1.56321 0.025697 -10.88792 -In 0.0 2.925 3.11094 1.56321 0.025697 -10.88792 -In 2.925 5.85055 0.45818 1.56321 0.025697 -10.88792 -P 1.4625 2.92528 4.61659 -1.56321 -0.025697 10.88792 -P 4.3875 5.85082 1.96383 -1.56321 -0.025697 10.88792 -P 1.4625 5.85027 1.87753 -1.56321 -0.025697 10.88792 -P 4.3875 8.77582 5.07477 -1.56321 -0.025697 10.88792 -8 -Lattice="5.85 5.8511 0.13104601 0.0 5.85 0.466795323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42340297 stress="580.59754 0.85165 99.27167 0.85165 -51.51184 -6.63244 99.27167 -6.63244 480.51937" pbc="T T T" -In 0.0 0.0 0.0 -3.05532 0.030218 -11.00606 -In 2.925 2.92555 2.99052 -3.05532 0.030218 -11.00606 -In 0.0 2.925 3.1584 -3.05532 0.030218 -11.00606 -In 2.925 5.85055 0.29892 -3.05532 0.030218 -11.00606 -P 1.4625 2.92528 4.53696 3.05532 -0.030218 11.00606 -P 4.3875 5.85082 1.67748 3.05532 -0.030218 11.00606 -P 1.4625 5.85027 1.84536 3.05532 -0.030218 11.00606 -P 4.3875 8.77582 4.83588 3.05532 -0.030218 11.00606 -8 -Lattice="5.85 5.8511 0.356765645 0.0 5.85 0.104274296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61323076 stress="575.39376 -0.01215 -74.20544 -0.01215 -53.36784 -1.59572 -74.20544 -1.59572 478.25464" pbc="T T T" -In 0.0 0.0 0.0 2.289615 0.009209 -10.928618 -In 2.925 2.92555 3.10338 2.289615 0.009209 -10.928618 -In 0.0 2.925 2.97714 2.289615 0.009209 -10.928618 -In 2.925 5.85055 0.23052 2.289615 0.009209 -10.928618 -P 1.4625 2.92528 4.50276 -2.289615 -0.009209 10.928618 -P 4.3875 5.85082 1.75614 -2.289615 -0.009209 10.928618 -P 1.4625 5.85027 1.6299 -2.289615 -0.009209 10.928618 -P 4.3875 8.77582 4.73328 -2.289615 -0.009209 10.928618 -8 -Lattice="5.85 5.8511 0.232501504 0.0 5.85 0.054800305 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71558931 stress="570.92385 0.08229 -52.15392 0.08229 -53.19162 -0.83305 -52.15392 -0.83305 477.74616" pbc="T T T" -In 0.0 0.0 0.0 1.608545 0.00495 -10.883025 -In 2.925 2.92555 3.04125 1.608545 0.00495 -10.883025 -In 0.0 2.925 2.9524 1.608545 0.00495 -10.883025 -In 2.925 5.85055 0.14365 1.608545 0.00495 -10.883025 -P 1.4625 2.92528 4.45933 -1.608545 -0.00495 10.883025 -P 4.3875 5.85082 1.65058 -1.608545 -0.00495 10.883025 -P 1.4625 5.85027 1.56173 -1.608545 -0.00495 10.883025 -P 4.3875 8.77582 4.60298 -1.608545 -0.00495 10.883025 -8 -Lattice="5.85 5.8511 0.665488255 0.0 5.85 0.611250321 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74566427 stress="563.82482 0.02934 -16.09528 0.02934 -49.26851 -8.21758 -16.09528 -8.21758 480.5794" pbc="T T T" -In 0.0 0.0 0.0 0.491112 0.035239 -10.86991 -In 2.925 2.92555 3.25774 0.491112 0.035239 -10.86991 -In 0.0 2.925 3.23063 0.491112 0.035239 -10.86991 -In 2.925 5.85055 0.63837 0.491112 0.035239 -10.86991 -P 1.4625 2.92528 4.70668 -0.491112 -0.035239 10.86991 -P 4.3875 5.85082 2.11443 -0.491112 -0.035239 10.86991 -P 1.4625 5.85027 2.08731 -0.491112 -0.035239 10.86991 -P 4.3875 8.77582 5.34505 -0.491112 -0.035239 10.86991 -8 -Lattice="5.85 5.8511 0.66976494 0.0 5.85 0.041539645 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57042347 stress="622.85586 0.0007 -185.85029 0.0007 -55.61664 -0.72092 -185.85029 -0.72092 481.58919" pbc="T T T" -In 0.0 0.0 0.0 5.803344 0.003915 -11.382954 -In 2.925 2.92555 3.25988 5.803344 0.003915 -11.382954 -In 0.0 2.925 2.94577 5.803344 0.003915 -11.382954 -In 2.925 5.85055 0.35565 5.803344 0.003915 -11.382954 -P 1.4625 2.92528 4.56533 -5.803344 -0.003915 11.382954 -P 4.3875 5.85082 1.97521 -5.803344 -0.003915 11.382954 -P 1.4625 5.85027 1.6611 -5.803344 -0.003915 11.382954 -P 4.3875 8.77582 4.92098 -5.803344 -0.003915 11.382954 -8 -Lattice="5.85 5.8511 0.660508166 0.0 5.85 0.474623288 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66823293 stress="569.4382 -0.24476 -54.90564 -0.24476 -50.96197 -6.48343 -54.90564 -6.48343 479.74646" pbc="T T T" -In 0.0 0.0 0.0 1.684703 0.030038 -10.900612 -In 2.925 2.92555 3.25525 1.684703 0.030038 -10.900612 -In 0.0 2.925 3.16231 1.684703 0.030038 -10.900612 -In 2.925 5.85055 0.56757 1.684703 0.030038 -10.900612 -P 1.4625 2.92528 4.67128 -1.684703 -0.030038 10.900612 -P 4.3875 5.85082 2.07654 -1.684703 -0.030038 10.900612 -P 1.4625 5.85027 1.98359 -1.684703 -0.030038 10.900612 -P 4.3875 8.77582 5.23885 -1.684703 -0.030038 10.900612 -8 -Lattice="5.85 5.8511 0.070039317 0.0 5.85 0.072872603 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81366876 stress="566.55515 0.13933 0.83351 0.13933 -52.92547 -1.08393 0.83351 -1.08393 477.34865" pbc="T T T" -In 0.0 0.0 0.0 -0.025619 0.006253 -10.838494 -In 2.925 2.92555 2.96002 -0.025619 0.006253 -10.838494 -In 0.0 2.925 2.96144 -0.025619 0.006253 -10.838494 -In 2.925 5.85055 0.07146 -0.025619 0.006253 -10.838494 -P 1.4625 2.92528 4.42323 0.025619 -0.006253 10.838494 -P 4.3875 5.85082 1.53325 0.025619 -0.006253 10.838494 -P 1.4625 5.85027 1.53466 0.025619 -0.006253 10.838494 -P 4.3875 8.77582 4.49468 0.025619 -0.006253 10.838494 -8 -Lattice="5.85 5.8511 0.618350733 0.0 5.85 0.666353959 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73739316 stress="563.23521 0.2369 14.26431 0.2369 -48.54949 -9.04667 14.26431 -9.04667 481.10034" pbc="T T T" -In 0.0 0.0 0.0 -0.434961 0.038195 -10.874759 -In 2.925 2.92555 3.23418 -0.434961 0.038195 -10.874759 -In 0.0 2.925 3.25818 -0.434961 0.038195 -10.874759 -In 2.925 5.85055 0.64235 -0.434961 0.038195 -10.874759 -P 1.4625 2.92528 4.70868 0.434961 -0.038195 10.874759 -P 4.3875 5.85082 2.09285 0.434961 -0.038195 10.874759 -P 1.4625 5.85027 2.11685 0.434961 -0.038195 10.874759 -P 4.3875 8.77582 5.35103 0.434961 -0.038195 10.874759 -8 -Lattice="5.85 5.8511 0.491276304 0.0 5.85 0.165513879 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47688547 stress="581.30582 -0.15915 -95.90101 -0.15915 -53.52175 -2.54812 -95.90101 -2.54812 478.92063" pbc="T T T" -In 0.0 0.0 0.0 2.961021 0.013932 -10.988324 -In 2.925 2.92555 3.17064 2.961021 0.013932 -10.988324 -In 0.0 2.925 3.00776 2.961021 0.013932 -10.988324 -In 2.925 5.85055 0.3284 2.961021 0.013932 -10.988324 -P 1.4625 2.92528 4.5517 -2.961021 -0.013932 10.988324 -P 4.3875 5.85082 1.87234 -2.961021 -0.013932 10.988324 -P 1.4625 5.85027 1.70945 -2.961021 -0.013932 10.988324 -P 4.3875 8.77582 4.88009 -2.961021 -0.013932 10.988324 -8 -Lattice="5.85 5.8511 0.465902161 0.0 5.85 0.065749312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31133234 stress="589.04083 -0.00094 -117.91804 -0.00094 -54.10658 -1.05559 -117.91804 -1.05559 479.36465" pbc="T T T" -In 0.0 0.0 0.0 3.647862 0.006029 -11.062944 -In 2.925 2.92555 3.15795 3.647862 0.006029 -11.062944 -In 0.0 2.925 2.95787 3.647862 0.006029 -11.062944 -In 2.925 5.85055 0.26583 3.647862 0.006029 -11.062944 -P 1.4625 2.92528 4.52041 -3.647862 -0.006029 11.062944 -P 4.3875 5.85082 1.82836 -3.647862 -0.006029 11.062944 -P 1.4625 5.85027 1.62829 -3.647862 -0.006029 11.062944 -P 4.3875 8.77582 4.78624 -3.647862 -0.006029 11.062944 -8 -Lattice="5.85 5.8511 0.519202846 0.0 5.85 0.340256583 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69356093 stress="570.0941 -0.16979 -52.6793 -0.16979 -52.09135 -4.76329 -52.6793 -4.76329 478.82627" pbc="T T T" -In 0.0 0.0 0.0 1.620733 0.024302 -10.889559 -In 2.925 2.92555 3.1846 1.620733 0.024302 -10.889559 -In 0.0 2.925 3.09513 1.620733 0.024302 -10.889559 -In 2.925 5.85055 0.42973 1.620733 0.024302 -10.889559 -P 1.4625 2.92528 4.60236 -1.620733 -0.024302 10.889559 -P 4.3875 5.85082 1.93697 -1.620733 -0.024302 10.889559 -P 1.4625 5.85027 1.84749 -1.620733 -0.024302 10.889559 -P 4.3875 8.77582 5.03209 -1.620733 -0.024302 10.889559 -8 -Lattice="5.85 5.8511 0.583906133 0.0 5.85 0.106832816 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09696924 stress="598.67534 -0.1342 -140.80456 -0.1342 -54.4977 -1.73377 -140.80456 -1.73377 480.10776" pbc="T T T" -In 0.0 0.0 0.0 4.365638 0.009246 -11.155908 -In 2.925 2.92555 3.21695 4.365638 0.009246 -11.155908 -In 0.0 2.925 2.97842 4.365638 0.009246 -11.155908 -In 2.925 5.85055 0.34537 4.365638 0.009246 -11.155908 -P 1.4625 2.92528 4.56018 -4.365638 -0.009246 11.155908 -P 4.3875 5.85082 1.92714 -4.365638 -0.009246 11.155908 -P 1.4625 5.85027 1.6886 -4.365638 -0.009246 11.155908 -P 4.3875 8.77582 4.90555 -4.365638 -0.009246 11.155908 -8 -Lattice="5.85 5.8511 0.620272528 0.0 5.85 0.159337263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14205241 stress="596.48322 -0.25673 -136.02457 -0.25673 -54.26523 -2.5453 -136.02457 -2.5453 480.03651" pbc="T T T" -In 0.0 0.0 0.0 4.214477 0.013159 -11.135127 -In 2.925 2.92555 3.23514 4.214477 0.013159 -11.135127 -In 0.0 2.925 3.00467 4.214477 0.013159 -11.135127 -In 2.925 5.85055 0.3898 4.214477 0.013159 -11.135127 -P 1.4625 2.92528 4.5824 -4.214477 -0.013159 11.135127 -P 4.3875 5.85082 1.96754 -4.214477 -0.013159 11.135127 -P 1.4625 5.85027 1.73707 -4.214477 -0.013159 11.135127 -P 4.3875 8.77582 4.97221 -4.214477 -0.013159 11.135127 -8 -Lattice="5.85 5.8511 0.602276285 0.0 5.85 0.404316261 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66331038 stress="570.6569 -0.24261 -58.36956 -0.24261 -51.6356 -5.59555 -58.36956 -5.59555 479.29918" pbc="T T T" -In 0.0 0.0 0.0 1.794045 0.027215 -10.902458 -In 2.925 2.92555 3.22614 1.794045 0.027215 -10.902458 -In 0.0 2.925 3.12716 1.794045 0.027215 -10.902458 -In 2.925 5.85055 0.5033 1.794045 0.027215 -10.902458 -P 1.4625 2.92528 4.63915 -1.794045 -0.027215 10.902458 -P 4.3875 5.85082 2.01529 -1.794045 -0.027215 10.902458 -P 1.4625 5.85027 1.91631 -1.794045 -0.027215 10.902458 -P 4.3875 8.77582 5.14244 -1.794045 -0.027215 10.902458 -8 -Lattice="5.85 5.8511 0.366186162 0.0 5.85 0.425383482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77240477 stress="565.47794 0.25793 17.44145 0.25793 -51.22541 -5.69694 17.44145 -5.69694 479.07534" pbc="T T T" -In 0.0 0.0 0.0 -0.535675 0.027113 -10.854926 -In 2.925 2.92555 3.10809 -0.535675 0.027113 -10.854926 -In 0.0 2.925 3.13769 -0.535675 0.027113 -10.854926 -In 2.925 5.85055 0.39578 -0.535675 0.027113 -10.854926 -P 1.4625 2.92528 4.58539 0.535675 -0.027113 10.854926 -P 4.3875 5.85082 1.84349 0.535675 -0.027113 10.854926 -P 1.4625 5.85027 1.87308 0.535675 -0.027113 10.854926 -P 4.3875 8.77582 4.98118 0.535675 -0.027113 10.854926 -8 -Lattice="5.85 5.8511 0.472437385 0.0 5.85 0.364915841 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75472104 stress="567.05459 -0.05351 -31.64696 -0.05351 -51.77134 -4.99916 -31.64696 -4.99916 478.75964" pbc="T T T" -In 0.0 0.0 0.0 0.97283 0.025132 -10.862546 -In 2.925 2.92555 3.16122 0.97283 0.025132 -10.862546 -In 0.0 2.925 3.10746 0.97283 0.025132 -10.862546 -In 2.925 5.85055 0.41868 0.97283 0.025132 -10.862546 -P 1.4625 2.92528 4.59684 -0.97283 -0.025132 10.862546 -P 4.3875 5.85082 1.90806 -0.97283 -0.025132 10.862546 -P 1.4625 5.85027 1.8543 -0.97283 -0.025132 10.862546 -P 4.3875 8.77582 5.01551 -0.97283 -0.025132 10.862546 -8 -Lattice="5.85 5.8511 0.418536413 0.0 5.85 0.337000627 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77330066 stress="566.55205 0.00053 -23.97904 0.00053 -51.94802 -4.63781 -23.97904 -4.63781 478.53141" pbc="T T T" -In 0.0 0.0 0.0 0.737433 0.023821 -10.854472 -In 2.925 2.92555 3.13427 0.737433 0.023821 -10.854472 -In 0.0 2.925 3.0935 0.737433 0.023821 -10.854472 -In 2.925 5.85055 0.37777 0.737433 0.023821 -10.854472 -P 1.4625 2.92528 4.57638 -0.737433 -0.023821 10.854472 -P 4.3875 5.85082 1.86065 -0.737433 -0.023821 10.854472 -P 1.4625 5.85027 1.81988 -0.737433 -0.023821 10.854472 -P 4.3875 8.77582 4.95415 -0.737433 -0.023821 10.854472 -8 -Lattice="5.85 5.8511 0.398294832 0.0 5.85 0.09415001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52332792 stress="579.45105 -0.02121 -89.46853 -0.02121 -53.59237 -1.46321 -89.46853 -1.46321 478.60586" pbc="T T T" -In 0.0 0.0 0.0 2.762343 0.008432 -10.96882 -In 2.925 2.92555 3.12415 2.762343 0.008432 -10.96882 -In 0.0 2.925 2.97208 2.762343 0.008432 -10.96882 -In 2.925 5.85055 0.24622 2.762343 0.008432 -10.96882 -P 1.4625 2.92528 4.51061 -2.762343 -0.008432 10.96882 -P 4.3875 5.85082 1.78476 -2.762343 -0.008432 10.96882 -P 1.4625 5.85027 1.63269 -2.762343 -0.008432 10.96882 -P 4.3875 8.77582 4.75683 -2.762343 -0.008432 10.96882 -8 -Lattice="5.85 5.8511 0.537919368 0.0 5.85 0.456025023 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75823395 stress="565.68387 -0.02323 -24.16417 -0.02323 -50.96654 -6.11188 -24.16417 -6.11188 479.3252" pbc="T T T" -In 0.0 0.0 0.0 0.741127 0.028522 -10.861387 -In 2.925 2.92555 3.19396 0.741127 0.028522 -10.861387 -In 0.0 2.925 3.15301 0.741127 0.028522 -10.861387 -In 2.925 5.85055 0.49697 0.741127 0.028522 -10.861387 -P 1.4625 2.92528 4.63599 -0.741127 -0.028522 10.861387 -P 4.3875 5.85082 1.97995 -0.741127 -0.028522 10.861387 -P 1.4625 5.85027 1.939 -0.741127 -0.028522 10.861387 -P 4.3875 8.77582 5.13296 -0.741127 -0.028522 10.861387 -8 -Lattice="5.85 5.8511 0.550903983 0.0 5.85 0.294336764 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59256889 stress="575.14907 -0.25796 -75.54488 -0.25796 -52.63182 -4.26448 -75.54488 -4.26448 478.95298" pbc="T T T" -In 0.0 0.0 0.0 2.327545 0.022209 -10.934616 -In 2.925 2.92555 3.20045 2.327545 0.022209 -10.934616 -In 0.0 2.925 3.07217 2.327545 0.022209 -10.934616 -In 2.925 5.85055 0.42262 2.327545 0.022209 -10.934616 -P 1.4625 2.92528 4.59881 -2.327545 -0.022209 10.934616 -P 4.3875 5.85082 1.94926 -2.327545 -0.022209 10.934616 -P 1.4625 5.85027 1.82098 -2.327545 -0.022209 10.934616 -P 4.3875 8.77582 5.02143 -2.327545 -0.022209 10.934616 -8 -Lattice="5.85 5.8511 0.540039644 0.0 5.85 0.072993471 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12807892 stress="597.31793 -0.0418 -137.80907 -0.0418 -54.49043 -1.19227 -137.80907 -1.19227 479.98175" pbc="T T T" -In 0.0 0.0 0.0 4.271555 0.006574 -11.143026 -In 2.925 2.92555 3.19502 4.271555 0.006574 -11.143026 -In 0.0 2.925 2.9615 4.271555 0.006574 -11.143026 -In 2.925 5.85055 0.30652 4.271555 0.006574 -11.143026 -P 1.4625 2.92528 4.54076 -4.271555 -0.006574 11.143026 -P 4.3875 5.85082 1.88578 -4.271555 -0.006574 11.143026 -P 1.4625 5.85027 1.65226 -4.271555 -0.006574 11.143026 -P 4.3875 8.77582 4.84727 -4.271555 -0.006574 11.143026 -8 -Lattice="5.85 5.8511 0.315075139 0.0 5.85 0.248178159 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7890744 stress="566.75516 0.04724 -19.63858 0.04724 -52.46286 -3.51608 -19.63858 -3.51608 478.01689" pbc="T T T" -In 0.0 0.0 0.0 0.60481 0.019138 -10.848154 -In 2.925 2.92555 3.08254 0.60481 0.019138 -10.848154 -In 0.0 2.925 3.04909 0.60481 0.019138 -10.848154 -In 2.925 5.85055 0.28163 0.60481 0.019138 -10.848154 -P 1.4625 2.92528 4.52831 -0.60481 -0.019138 10.848154 -P 4.3875 5.85082 1.76085 -0.60481 -0.019138 10.848154 -P 1.4625 5.85027 1.7274 -0.60481 -0.019138 10.848154 -P 4.3875 8.77582 4.80994 -0.60481 -0.019138 10.848154 -8 -Lattice="5.85 5.8511 0.686349302 0.0 5.85 0.176432925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99072331 stress="603.31681 -0.34156 -150.61566 -0.34156 -54.513 -2.8365 -150.61566 -2.8365 480.52132" pbc="T T T" -In 0.0 0.0 0.0 4.674823 0.014108 -11.200145 -In 2.925 2.92555 3.26817 4.674823 0.014108 -11.200145 -In 0.0 2.925 3.01322 4.674823 0.014108 -11.200145 -In 2.925 5.85055 0.43139 4.674823 0.014108 -11.200145 -P 1.4625 2.92528 4.6032 -4.674823 -0.014108 11.200145 -P 4.3875 5.85082 2.02137 -4.674823 -0.014108 11.200145 -P 1.4625 5.85027 1.76641 -4.674823 -0.014108 11.200145 -P 4.3875 8.77582 5.03459 -4.674823 -0.014108 11.200145 -8 -Lattice="5.85 5.8511 0.266111133 0.0 5.85 0.599720944 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40559989 stress="579.09321 0.90144 99.04225 0.90144 -50.02688 -8.66702 99.04225 -8.66702 481.62536" pbc="T T T" -In 0.0 0.0 0.0 -3.037764 0.038795 -11.01429 -In 2.925 2.92555 3.05806 -3.037764 0.038795 -11.01429 -In 0.0 2.925 3.22486 -3.037764 0.038795 -11.01429 -In 2.925 5.85055 0.43292 -3.037764 0.038795 -11.01429 -P 1.4625 2.92528 4.60396 3.037764 -0.038795 11.01429 -P 4.3875 5.85082 1.81201 3.037764 -0.038795 11.01429 -P 1.4625 5.85027 1.97882 3.037764 -0.038795 11.01429 -P 4.3875 8.77582 5.03687 3.037764 -0.038795 11.01429 -8 -Lattice="5.85 5.8511 0.523019214 0.0 5.85 0.488260199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77092381 stress="564.65325 0.07123 -10.27023 0.07123 -50.62481 -6.49739 -10.27023 -6.49739 479.51059" pbc="T T T" -In 0.0 0.0 0.0 0.314477 0.029541 -10.856331 -In 2.925 2.92555 3.18651 0.314477 0.029541 -10.856331 -In 0.0 2.925 3.16913 0.314477 0.029541 -10.856331 -In 2.925 5.85055 0.50564 0.314477 0.029541 -10.856331 -P 1.4625 2.92528 4.64032 -0.314477 -0.029541 10.856331 -P 4.3875 5.85082 1.97683 -0.314477 -0.029541 10.856331 -P 1.4625 5.85027 1.95945 -0.314477 -0.029541 10.856331 -P 4.3875 8.77582 5.14596 -0.314477 -0.029541 10.856331 -8 -Lattice="5.85 5.8511 0.553088507 0.0 5.85 0.29961821 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59697853 stress="574.89772 -0.25863 -74.63558 -0.25863 -52.58819 -4.32964 -74.63558 -4.32964 478.9624" pbc="T T T" -In 0.0 0.0 0.0 2.29929 0.022488 -10.932595 -In 2.925 2.92555 3.20154 2.29929 0.022488 -10.932595 -In 0.0 2.925 3.07481 2.29929 0.022488 -10.932595 -In 2.925 5.85055 0.42635 2.29929 0.022488 -10.932595 -P 1.4625 2.92528 4.60068 -2.29929 -0.022488 10.932595 -P 4.3875 5.85082 1.95222 -2.29929 -0.022488 10.932595 -P 1.4625 5.85027 1.82549 -2.29929 -0.022488 10.932595 -P 4.3875 8.77582 5.02703 -2.29929 -0.022488 10.932595 -8 -Lattice="5.85 5.8511 0.265993321 0.0 5.85 0.010845112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61112908 stress="575.61573 0.12711 -74.97437 0.12711 -53.46114 -0.1689 -74.97437 -0.1689 478.17374" pbc="T T T" -In 0.0 0.0 0.0 2.313793 0.001291 -10.930213 -In 2.925 2.92555 3.058 2.313793 0.001291 -10.930213 -In 0.0 2.925 2.93042 2.313793 0.001291 -10.930213 -In 2.925 5.85055 0.13842 2.313793 0.001291 -10.930213 -P 1.4625 2.92528 4.45671 -2.313793 -0.001291 10.930213 -P 4.3875 5.85082 1.66471 -2.313793 -0.001291 10.930213 -P 1.4625 5.85027 1.53713 -2.313793 -0.001291 10.930213 -P 4.3875 8.77582 4.59513 -2.313793 -0.001291 10.930213 -8 -Lattice="5.85 5.8511 0.323269158 0.0 5.85 0.243236896 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78348666 stress="567.04455 0.03112 -23.49557 0.03112 -52.50226 -3.45789 -23.49557 -3.45789 478.01417" pbc="T T T" -In 0.0 0.0 0.0 0.723646 0.018868 -10.850704 -In 2.925 2.92555 3.08663 0.723646 0.018868 -10.850704 -In 0.0 2.925 3.04662 0.723646 0.018868 -10.850704 -In 2.925 5.85055 0.28325 0.723646 0.018868 -10.850704 -P 1.4625 2.92528 4.52913 -0.723646 -0.018868 10.850704 -P 4.3875 5.85082 1.76576 -0.723646 -0.018868 10.850704 -P 1.4625 5.85027 1.72574 -0.723646 -0.018868 10.850704 -P 4.3875 8.77582 4.81238 -0.723646 -0.018868 10.850704 -8 -Lattice="5.85 5.8511 0.473567817 0.0 5.85 0.614182564 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69215046 stress="566.13884 0.43333 41.71372 0.43333 -49.33038 -8.35837 41.71372 -8.35837 480.77783" pbc="T T T" -In 0.0 0.0 0.0 -1.274604 0.035987 -10.892843 -In 2.925 2.92555 3.16178 -1.274604 0.035987 -10.892843 -In 0.0 2.925 3.23209 -1.274604 0.035987 -10.892843 -In 2.925 5.85055 0.54388 -1.274604 0.035987 -10.892843 -P 1.4625 2.92528 4.65944 1.274604 -0.035987 10.892843 -P 4.3875 5.85082 1.97122 1.274604 -0.035987 10.892843 -P 1.4625 5.85027 2.04153 1.274604 -0.035987 10.892843 -P 4.3875 8.77582 5.20331 1.274604 -0.035987 10.892843 -8 -Lattice="5.85 5.8511 0.187746796 0.0 5.85 0.428085256 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60188327 stress="573.10422 0.61604 70.92274 0.61604 -51.5426 -5.91241 70.92274 -5.91241 479.66886" pbc="T T T" -In 0.0 0.0 0.0 -2.180526 0.027762 -10.929142 -In 2.925 2.92555 3.01887 -2.180526 0.027762 -10.929142 -In 0.0 2.925 3.13904 -2.180526 0.027762 -10.929142 -In 2.925 5.85055 0.30792 -2.180526 0.027762 -10.929142 -P 1.4625 2.92528 4.54146 2.180526 -0.027762 10.929142 -P 4.3875 5.85082 1.71033 2.180526 -0.027762 10.929142 -P 1.4625 5.85027 1.8305 2.180526 -0.027762 10.929142 -P 4.3875 8.77582 4.84937 2.180526 -0.027762 10.929142 -8 -Lattice="5.85 5.8511 0.622377978 0.0 5.85 0.40196001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63412583 stress="572.00446 -0.28575 -65.00082 -0.28575 -51.71569 -5.59873 -65.00082 -5.59873 479.38355" pbc="T T T" -In 0.0 0.0 0.0 1.998494 0.027215 -10.915196 -In 2.925 2.92555 3.23619 1.998494 0.027215 -10.915196 -In 0.0 2.925 3.12598 1.998494 0.027215 -10.915196 -In 2.925 5.85055 0.51217 1.998494 0.027215 -10.915196 -P 1.4625 2.92528 4.64358 -1.998494 -0.027215 10.915196 -P 4.3875 5.85082 2.02977 -1.998494 -0.027215 10.915196 -P 1.4625 5.85027 1.91956 -1.998494 -0.027215 10.915196 -P 4.3875 8.77582 5.15575 -1.998494 -0.027215 10.915196 -8 -Lattice="5.85 5.8511 0.651420738 0.0 5.85 0.489132828 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69193839 stress="568.15985 -0.19662 -47.95029 -0.19662 -50.7691 -6.63886 -47.95029 -6.63886 479.77054" pbc="T T T" -In 0.0 0.0 0.0 1.470347 0.030464 -10.890522 -In 2.925 2.92555 3.25071 1.470347 0.030464 -10.890522 -In 0.0 2.925 3.16957 1.470347 0.030464 -10.890522 -In 2.925 5.85055 0.57028 1.470347 0.030464 -10.890522 -P 1.4625 2.92528 4.67264 -1.470347 -0.030464 10.890522 -P 4.3875 5.85082 2.07335 -1.470347 -0.030464 10.890522 -P 1.4625 5.85027 1.9922 -1.470347 -0.030464 10.890522 -P 4.3875 8.77582 5.24292 -1.470347 -0.030464 10.890522 -8 -Lattice="5.85 5.8511 0.403573172 0.0 5.85 0.462703771 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7673997 stress="565.18172 0.26151 17.43723 0.26151 -50.88424 -6.16887 17.43723 -6.16887 479.3418" pbc="T T T" -In 0.0 0.0 0.0 -0.535172 0.028497 -10.857487 -In 2.925 2.92555 3.12679 -0.535172 0.028497 -10.857487 -In 0.0 2.925 3.15635 -0.535172 0.028497 -10.857487 -In 2.925 5.85055 0.43314 -0.535172 0.028497 -10.857487 -P 1.4625 2.92528 4.60407 0.535172 -0.028497 10.857487 -P 4.3875 5.85082 1.88086 0.535172 -0.028497 10.857487 -P 1.4625 5.85027 1.91042 0.535172 -0.028497 10.857487 -P 4.3875 8.77582 5.03721 0.535172 -0.028497 10.857487 -8 -Lattice="5.85 5.8511 0.621259719 0.0 5.85 0.319829976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51116877 stress="578.56978 -0.35976 -88.84232 -0.35976 -52.62818 -4.65591 -88.84232 -4.65591 479.3565" pbc="T T T" -In 0.0 0.0 0.0 2.738343 0.023599 -10.969877 -In 2.925 2.92555 3.23563 2.738343 0.023599 -10.969877 -In 0.0 2.925 3.08491 2.738343 0.023599 -10.969877 -In 2.925 5.85055 0.47054 2.738343 0.023599 -10.969877 -P 1.4625 2.92528 4.62277 -2.738343 -0.023599 10.969877 -P 4.3875 5.85082 2.0084 -2.738343 -0.023599 10.969877 -P 1.4625 5.85027 1.85769 -2.738343 -0.023599 10.969877 -P 4.3875 8.77582 5.09332 -2.738343 -0.023599 10.969877 -8 -Lattice="5.85 5.8511 0.229613583 0.0 5.85 0.175611335 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79963279 stress="566.79965 0.0819 -15.83554 0.0819 -52.74292 -2.54956 -15.83554 -2.54956 477.67317" pbc="T T T" -In 0.0 0.0 0.0 0.488087 0.014321 -10.844118 -In 2.925 2.92555 3.03981 0.488087 0.014321 -10.844118 -In 0.0 2.925 3.01281 0.488087 0.014321 -10.844118 -In 2.925 5.85055 0.20261 0.488087 0.014321 -10.844118 -P 1.4625 2.92528 4.48881 -0.488087 -0.014321 10.844118 -P 4.3875 5.85082 1.67861 -0.488087 -0.014321 10.844118 -P 1.4625 5.85027 1.65161 -0.488087 -0.014321 10.844118 -P 4.3875 8.77582 4.69142 -0.488087 -0.014321 10.844118 -8 -Lattice="5.85 5.8511 0.509273526 0.0 5.85 0.477019024 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77306827 stress="564.72203 0.07694 -9.52675 0.07694 -50.73356 -6.3508 -9.52675 -6.3508 479.42369" pbc="T T T" -In 0.0 0.0 0.0 0.291795 0.029107 -10.855226 -In 2.925 2.92555 3.17964 0.291795 0.029107 -10.855226 -In 0.0 2.925 3.16351 0.291795 0.029107 -10.855226 -In 2.925 5.85055 0.49315 0.291795 0.029107 -10.855226 -P 1.4625 2.92528 4.63407 -0.291795 -0.029107 10.855226 -P 4.3875 5.85082 1.96371 -0.291795 -0.029107 10.855226 -P 1.4625 5.85027 1.94758 -0.291795 -0.029107 10.855226 -P 4.3875 8.77582 5.12722 -0.291795 -0.029107 10.855226 -8 -Lattice="5.85 5.8511 0.225445757 0.0 5.85 0.012387181 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290321 stress="572.86182 0.12638 -62.56225 0.12638 -53.31207 -0.19064 -62.56225 -0.19064 477.91155" pbc="T T T" -In 0.0 0.0 0.0 1.930038 0.001363 -10.902435 -In 2.925 2.92555 3.03772 1.930038 0.001363 -10.902435 -In 0.0 2.925 2.93119 1.930038 0.001363 -10.902435 -In 2.925 5.85055 0.11892 1.930038 0.001363 -10.902435 -P 1.4625 2.92528 4.44696 -1.930038 -0.001363 10.902435 -P 4.3875 5.85082 1.63468 -1.930038 -0.001363 10.902435 -P 1.4625 5.85027 1.52815 -1.930038 -0.001363 10.902435 -P 4.3875 8.77582 4.56587 -1.930038 -0.001363 10.902435 -8 -Lattice="5.85 5.8511 0.506811377 0.0 5.85 0.119354482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34089468 stress="587.60263 -0.11343 -114.16807 -0.11343 -53.95219 -1.88653 -114.16807 -1.88653 479.32202" pbc="T T T" -In 0.0 0.0 0.0 3.530241 0.010376 -11.049138 -In 2.925 2.92555 3.17841 3.530241 0.010376 -11.049138 -In 0.0 2.925 2.98468 3.530241 0.010376 -11.049138 -In 2.925 5.85055 0.31308 3.530241 0.010376 -11.049138 -P 1.4625 2.92528 4.54404 -3.530241 -0.010376 11.049138 -P 4.3875 5.85082 1.87245 -3.530241 -0.010376 11.049138 -P 1.4625 5.85027 1.67872 -3.530241 -0.010376 11.049138 -P 4.3875 8.77582 4.85712 -3.530241 -0.010376 11.049138 -8 -Lattice="5.85 5.8511 0.596653816 0.0 5.85 0.430041319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69579446 stress="568.84245 -0.19109 -49.14582 -0.19109 -51.33843 -5.87776 -49.14582 -5.87776 479.35073" pbc="T T T" -In 0.0 0.0 0.0 1.509216 0.028072 -10.888333 -In 2.925 2.92555 3.22333 1.509216 0.028072 -10.888333 -In 0.0 2.925 3.14002 1.509216 0.028072 -10.888333 -In 2.925 5.85055 0.51335 1.509216 0.028072 -10.888333 -P 1.4625 2.92528 4.64417 -1.509216 -0.028072 10.888333 -P 4.3875 5.85082 2.0175 -1.509216 -0.028072 10.888333 -P 1.4625 5.85027 1.93419 -1.509216 -0.028072 10.888333 -P 4.3875 8.77582 5.15752 -1.509216 -0.028072 10.888333 -8 -Lattice="5.85 5.8511 0.404843314 0.0 5.85 0.549735976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69940455 stress="566.89206 0.44428 42.87463 0.44428 -50.09391 -7.41902 42.87463 -7.41902 480.21304" pbc="T T T" -In 0.0 0.0 0.0 -1.31295 0.032621 -10.888286 -In 2.925 2.92555 3.12742 -1.31295 0.032621 -10.888286 -In 0.0 2.925 3.19987 -1.31295 0.032621 -10.888286 -In 2.925 5.85055 0.47729 -1.31295 0.032621 -10.888286 -P 1.4625 2.92528 4.62614 1.31295 -0.032621 10.888286 -P 4.3875 5.85082 1.90357 1.31295 -0.032621 10.888286 -P 1.4625 5.85027 1.97601 1.31295 -0.032621 10.888286 -P 4.3875 8.77582 5.10343 1.31295 -0.032621 10.888286 -8 -Lattice="5.85 5.8511 0.49147593 0.0 5.85 0.542131702 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75849803 stress="564.38972 0.24547 14.97464 0.24547 -50.07112 -7.22015 14.97464 -7.22015 479.95846" pbc="T T T" -In 0.0 0.0 0.0 -0.458656 0.031724 -10.862737 -In 2.925 2.92555 3.17074 -0.458656 0.031724 -10.862737 -In 0.0 2.925 3.19607 -0.458656 0.031724 -10.862737 -In 2.925 5.85055 0.5168 -0.458656 0.031724 -10.862737 -P 1.4625 2.92528 4.6459 0.458656 -0.031724 10.862737 -P 4.3875 5.85082 1.96664 0.458656 -0.031724 10.862737 -P 1.4625 5.85027 1.99197 0.458656 -0.031724 10.862737 -P 4.3875 8.77582 5.16271 0.458656 -0.031724 10.862737 -8 -Lattice="5.85 5.8511 0.539929148 0.0 5.85 0.516402761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76880081 stress="564.32725 0.09413 -6.9605 0.09413 -50.33551 -6.86416 -6.9605 -6.86416 479.72549" pbc="T T T" -In 0.0 0.0 0.0 0.212848 0.030675 -10.857774 -In 2.925 2.92555 3.19496 0.212848 0.030675 -10.857774 -In 0.0 2.925 3.1832 0.212848 0.030675 -10.857774 -In 2.925 5.85055 0.52817 0.212848 0.030675 -10.857774 -P 1.4625 2.92528 4.65158 -0.212848 -0.030675 10.857774 -P 4.3875 5.85082 1.99655 -0.212848 -0.030675 10.857774 -P 1.4625 5.85027 1.98478 -0.212848 -0.030675 10.857774 -P 4.3875 8.77582 5.17975 -0.212848 -0.030675 10.857774 -8 -Lattice="5.85 5.8511 0.282573637 0.0 5.85 0.139530701 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74710089 stress="569.30307 0.02042 -41.97746 0.02042 -52.97496 -2.07381 -41.97746 -2.07381 477.76961" pbc="T T T" -In 0.0 0.0 0.0 1.294178 0.011805 -10.868143 -In 2.925 2.92555 3.06629 1.294178 0.011805 -10.868143 -In 0.0 2.925 2.99477 1.294178 0.011805 -10.868143 -In 2.925 5.85055 0.21105 1.294178 0.011805 -10.868143 -P 1.4625 2.92528 4.49303 -1.294178 -0.011805 10.868143 -P 4.3875 5.85082 1.70931 -1.294178 -0.011805 10.868143 -P 1.4625 5.85027 1.63779 -1.294178 -0.011805 10.868143 -P 4.3875 8.77582 4.70408 -1.294178 -0.011805 10.868143 -8 -Lattice="5.85 5.8511 0.193167867 0.0 5.85 0.662628707 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04622779 stress="593.81245 1.31584 139.83802 1.31584 -49.7655 -10.3625 139.83802 -10.3625 483.34793" pbc="T T T" -In 0.0 0.0 0.0 -4.300857 0.048169 -11.165289 -In 2.925 2.92555 3.02158 -4.300857 0.048169 -11.165289 -In 0.0 2.925 3.25631 -4.300857 0.048169 -11.165289 -In 2.925 5.85055 0.4279 -4.300857 0.048169 -11.165289 -P 1.4625 2.92528 4.60145 4.300857 -0.048169 11.165289 -P 4.3875 5.85082 1.77303 4.300857 -0.048169 11.165289 -P 1.4625 5.85027 2.00776 4.300857 -0.048169 11.165289 -P 4.3875 8.77582 5.02935 4.300857 -0.048169 11.165289 -8 -Lattice="5.85 5.8511 0.440039749 0.0 5.85 0.656648698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59824479 stress="569.52041 0.60141 64.40921 0.60141 -48.93592 -9.19817 64.40921 -9.19817 481.47038" pbc="T T T" -In 0.0 0.0 0.0 -1.966631 0.04 -10.933533 -In 2.925 2.92555 3.14502 -1.966631 0.04 -10.933533 -In 0.0 2.925 3.25332 -1.966631 0.04 -10.933533 -In 2.925 5.85055 0.54834 -1.966631 0.04 -10.933533 -P 1.4625 2.92528 4.66167 1.966631 -0.04 10.933533 -P 4.3875 5.85082 1.95669 1.966631 -0.04 10.933533 -P 1.4625 5.85027 2.065 1.966631 -0.04 10.933533 -P 4.3875 8.77582 5.21002 1.966631 -0.04 10.933533 -8 -Lattice="5.85 5.8511 0.455068666 0.0 5.85 0.661012582 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61162092 stress="568.85087 0.57512 61.24466 0.57512 -48.85303 -9.23739 61.24466 -9.23739 481.46351" pbc="T T T" -In 0.0 0.0 0.0 -1.86942 0.040082 -10.927922 -In 2.925 2.92555 3.15253 -1.86942 0.040082 -10.927922 -In 0.0 2.925 3.25551 -1.86942 0.040082 -10.927922 -In 2.925 5.85055 0.55804 -1.86942 0.040082 -10.927922 -P 1.4625 2.92528 4.66652 1.86942 -0.040082 10.927922 -P 4.3875 5.85082 1.96905 1.86942 -0.040082 10.927922 -P 1.4625 5.85027 2.07203 1.86942 -0.040082 10.927922 -P 4.3875 8.77582 5.22456 1.86942 -0.040082 10.927922 -8 -Lattice="5.85 5.8511 0.089466208 0.0 5.85 0.599080797 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93512657 stress="600.12181 1.43319 151.51028 1.43319 -50.81964 -9.40447 151.51028 -9.40447 483.13033" pbc="T T T" -In 0.0 0.0 0.0 -4.676981 0.043462 -11.212439 -In 2.925 2.92555 2.96973 -4.676981 0.043462 -11.212439 -In 0.0 2.925 3.22454 -4.676981 0.043462 -11.212439 -In 2.925 5.85055 0.34427 -4.676981 0.043462 -11.212439 -P 1.4625 2.92528 4.55964 4.676981 -0.043462 11.212439 -P 4.3875 5.85082 1.67937 4.676981 -0.043462 11.212439 -P 1.4625 5.85027 1.93418 4.676981 -0.043462 11.212439 -P 4.3875 8.77582 4.90391 4.676981 -0.043462 11.212439 -8 -Lattice="5.85 5.8511 0.208496647 0.0 5.85 0.154197084 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80088715 stress="566.85319 0.08751 -15.92009 0.08751 -52.80439 -2.25541 -15.92009 -2.25541 477.59564" pbc="T T T" -In 0.0 0.0 0.0 0.490759 0.012755 -10.843736 -In 2.925 2.92555 3.02925 0.490759 0.012755 -10.843736 -In 0.0 2.925 3.0021 0.490759 0.012755 -10.843736 -In 2.925 5.85055 0.18135 0.490759 0.012755 -10.843736 -P 1.4625 2.92528 4.47817 -0.490759 -0.012755 10.843736 -P 4.3875 5.85082 1.65742 -0.490759 -0.012755 10.843736 -P 1.4625 5.85027 1.63027 -0.490759 -0.012755 10.843736 -P 4.3875 8.77582 4.65952 -0.490759 -0.012755 10.843736 -8 -Lattice="5.85 5.8511 0.524406038 0.0 5.85 0.410976312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74494871 stress="566.8973 -0.07823 -33.42762 -0.07823 -51.41118 -5.5757 -33.42762 -5.5757 479.06859" pbc="T T T" -In 0.0 0.0 0.0 1.026635 0.026989 -10.866814 -In 2.925 2.92555 3.1872 1.026635 0.026989 -10.866814 -In 0.0 2.925 3.13049 1.026635 0.026989 -10.866814 -In 2.925 5.85055 0.46769 1.026635 0.026989 -10.866814 -P 1.4625 2.92528 4.62135 -1.026635 -0.026989 10.866814 -P 4.3875 5.85082 1.95855 -1.026635 -0.026989 10.866814 -P 1.4625 5.85027 1.90183 -1.026635 -0.026989 10.866814 -P 4.3875 8.77582 5.08904 -1.026635 -0.026989 10.866814 -8 -Lattice="5.85 5.8511 0.026705687 0.0 5.85 0.473011296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14948465 stress="592.90316 1.12846 132.14423 1.12846 -51.96415 -7.02265 132.14423 -7.02265 481.4146" pbc="T T T" -In 0.0 0.0 0.0 -4.08023 0.03146 -11.123226 -In 2.925 2.92555 2.93835 -4.08023 0.03146 -11.123226 -In 0.0 2.925 3.16151 -4.08023 0.03146 -11.123226 -In 2.925 5.85055 0.24986 -4.08023 0.03146 -11.123226 -P 1.4625 2.92528 4.51243 4.08023 -0.03146 11.123226 -P 4.3875 5.85082 1.60078 4.08023 -0.03146 11.123226 -P 1.4625 5.85027 1.82393 4.08023 -0.03146 11.123226 -P 4.3875 8.77582 4.76229 4.08023 -0.03146 11.123226 -8 -Lattice="5.85 5.8511 0.687626596 0.0 5.85 0.206641375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07909181 stress="599.14373 -0.39186 -142.02117 -0.39186 -54.20671 -3.27137 -142.02117 -3.27137 480.32508" pbc="T T T" -In 0.0 0.0 0.0 4.402605 0.016306 -11.161031 -In 2.925 2.92555 3.26881 4.402605 0.016306 -11.161031 -In 0.0 2.925 3.02832 4.402605 0.016306 -11.161031 -In 2.925 5.85055 0.44713 4.402605 0.016306 -11.161031 -P 1.4625 2.92528 4.61107 -4.402605 -0.016306 11.161031 -P 4.3875 5.85082 2.02988 -4.402605 -0.016306 11.161031 -P 1.4625 5.85027 1.78939 -4.402605 -0.016306 11.161031 -P 4.3875 8.77582 5.0582 -4.402605 -0.016306 11.161031 -8 -Lattice="5.85 5.8511 0.281167524 0.0 5.85 0.582983757 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47261644 stress="576.42227 0.81644 89.52641 0.81644 -50.11773 -8.28917 89.52641 -8.28917 481.25686" pbc="T T T" -In 0.0 0.0 0.0 -2.745129 0.03691 -10.985704 -In 2.925 2.92555 3.06558 -2.745129 0.03691 -10.985704 -In 0.0 2.925 3.21649 -2.745129 0.03691 -10.985704 -In 2.925 5.85055 0.43208 -2.745129 0.03691 -10.985704 -P 1.4625 2.92528 4.60354 2.745129 -0.03691 10.985704 -P 4.3875 5.85082 1.81912 2.745129 -0.03691 10.985704 -P 1.4625 5.85027 1.97003 2.745129 -0.03691 10.985704 -P 4.3875 8.77582 5.03561 2.745129 -0.03691 10.985704 -8 -Lattice="5.85 5.8511 0.243950181 0.0 5.85 0.363137021 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74665822 stress="567.43203 0.35453 35.08089 0.35453 -51.80765 -4.9557 35.08089 -4.9557 478.77545" pbc="T T T" -In 0.0 0.0 0.0 -1.078643 0.024742 -10.866065 -In 2.925 2.92555 3.04698 -1.078643 0.024742 -10.866065 -In 0.0 2.925 3.10657 -1.078643 0.024742 -10.866065 -In 2.925 5.85055 0.30354 -1.078643 0.024742 -10.866065 -P 1.4625 2.92528 4.53927 1.078643 -0.024742 10.866065 -P 4.3875 5.85082 1.73625 1.078643 -0.024742 10.866065 -P 1.4625 5.85027 1.79584 1.078643 -0.024742 10.866065 -P 4.3875 8.77582 4.84282 1.078643 -0.024742 10.866065 -8 -Lattice="5.85 5.8511 0.185490208 0.0 5.85 0.379471873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67136397 stress="570.61335 0.49968 57.15607 0.49968 -51.83261 -5.22478 57.15607 -5.22478 479.13038" pbc="T T T" -In 0.0 0.0 0.0 -1.757775 0.025537 -10.899016 -In 2.925 2.92555 3.01775 -1.757775 0.025537 -10.899016 -In 0.0 2.925 3.11474 -1.757775 0.025537 -10.899016 -In 2.925 5.85055 0.28248 -1.757775 0.025537 -10.899016 -P 1.4625 2.92528 4.52874 1.757775 -0.025537 10.899016 -P 4.3875 5.85082 1.69649 1.757775 -0.025537 10.899016 -P 1.4625 5.85027 1.79348 1.757775 -0.025537 10.899016 -P 4.3875 8.77582 4.81122 1.757775 -0.025537 10.899016 -8 -Lattice="5.85 5.8511 0.004295389 0.0 5.85 0.652464661 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.41289033 stress="622.61346 1.94482 193.24232 1.94482 -50.91684 -11.15732 193.24232 -11.15732 485.0793" pbc="T T T" -In 0.0 0.0 0.0 -6.001878 0.053691 -11.427793 -In 2.925 2.92555 2.92715 -6.001878 0.053691 -11.427793 -In 0.0 2.925 3.25123 -6.001878 0.053691 -11.427793 -In 2.925 5.85055 0.32838 -6.001878 0.053691 -11.427793 -P 1.4625 2.92528 4.55169 6.001878 -0.053691 11.427793 -P 4.3875 5.85082 1.62884 6.001878 -0.053691 11.427793 -P 1.4625 5.85027 1.95292 6.001878 -0.053691 11.427793 -P 4.3875 8.77582 4.88007 6.001878 -0.053691 11.427793 -8 -Lattice="5.85 5.8511 0.105266096 0.0 5.85 0.656676114 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78141256 stress="605.77902 1.60159 164.2996 1.60159 -50.25711 -10.69571 164.2996 -10.69571 484.09477" pbc="T T T" -In 0.0 0.0 0.0 -5.07423 0.050572 -11.275518 -In 2.925 2.92555 2.97763 -5.07423 0.050572 -11.275518 -In 0.0 2.925 3.25334 -5.07423 0.050572 -11.275518 -In 2.925 5.85055 0.38097 -5.07423 0.050572 -11.275518 -P 1.4625 2.92528 4.57799 5.07423 -0.050572 11.275518 -P 4.3875 5.85082 1.70562 5.07423 -0.050572 11.275518 -P 1.4625 5.85027 1.98132 5.07423 -0.050572 11.275518 -P 4.3875 8.77582 4.95896 5.07423 -0.050572 11.275518 -8 -Lattice="5.85 5.8511 0.522801784 0.0 5.85 0.404391134 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74217395 stress="567.11102 -0.08615 -34.89004 -0.08615 -51.47206 -5.49864 -34.89004 -5.49864 479.03867" pbc="T T T" -In 0.0 0.0 0.0 1.071681 0.02679 -10.868027 -In 2.925 2.92555 3.1864 1.071681 0.02679 -10.868027 -In 0.0 2.925 3.1272 1.071681 0.02679 -10.868027 -In 2.925 5.85055 0.4636 1.071681 0.02679 -10.868027 -P 1.4625 2.92528 4.6193 -1.071681 -0.02679 10.868027 -P 4.3875 5.85082 1.9557 -1.071681 -0.02679 10.868027 -P 1.4625 5.85027 1.89649 -1.071681 -0.02679 10.868027 -P 4.3875 8.77582 5.08289 -1.071681 -0.02679 10.868027 -8 -Lattice="5.85 5.8511 0.437615061 0.0 5.85 0.480991163 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76987679 stress="564.8062 0.23102 12.79625 0.23102 -50.70109 -6.3988 12.79625 -6.3988 479.45992" pbc="T T T" -In 0.0 0.0 0.0 -0.392615 0.029167 -10.856677 -In 2.925 2.92555 3.14381 -0.392615 0.029167 -10.856677 -In 0.0 2.925 3.1655 -0.392615 0.029167 -10.856677 -In 2.925 5.85055 0.4593 -0.392615 0.029167 -10.856677 -P 1.4625 2.92528 4.61715 0.392615 -0.029167 10.856677 -P 4.3875 5.85082 1.91096 0.392615 -0.029167 10.856677 -P 1.4625 5.85027 1.93265 0.392615 -0.029167 10.856677 -P 4.3875 8.77582 5.07645 0.392615 -0.029167 10.856677 -8 -Lattice="5.85 5.8511 0.155481709 0.0 5.85 0.489166342 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42438577 stress="580.19605 0.86307 98.7156 0.86307 -51.27803 -6.95142 98.7156 -6.95142 480.67552" pbc="T T T" -In 0.0 0.0 0.0 -3.036625 0.031475 -11.005613 -In 2.925 2.92555 3.00274 -3.036625 0.031475 -11.005613 -In 0.0 2.925 3.16958 -3.036625 0.031475 -11.005613 -In 2.925 5.85055 0.32232 -3.036625 0.031475 -11.005613 -P 1.4625 2.92528 4.54866 3.036625 -0.031475 11.005613 -P 4.3875 5.85082 1.7014 3.036625 -0.031475 11.005613 -P 1.4625 5.85027 1.86825 3.036625 -0.031475 11.005613 -P 4.3875 8.77582 4.87099 3.036625 -0.031475 11.005613 -8 -Lattice="5.85 5.8511 0.529010541 0.0 5.85 0.257251592 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5710242 stress="576.4666 -0.23716 -79.99612 -0.23716 -52.90132 -3.79046 -79.99612 -3.79046 478.87369" pbc="T T T" -In 0.0 0.0 0.0 2.466213 0.020088 -10.944833 -In 2.925 2.92555 3.18951 2.466213 0.020088 -10.944833 -In 0.0 2.925 3.05363 2.466213 0.020088 -10.944833 -In 2.925 5.85055 0.39313 2.466213 0.020088 -10.944833 -P 1.4625 2.92528 4.58407 -2.466213 -0.020088 10.944833 -P 4.3875 5.85082 1.92357 -2.466213 -0.020088 10.944833 -P 1.4625 5.85027 1.78769 -2.466213 -0.020088 10.944833 -P 4.3875 8.77582 4.9772 -2.466213 -0.020088 10.944833 -8 -Lattice="5.85 5.8511 0.086585028 0.0 5.85 0.043669319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83346821 stress="580.4592 0.13365 -12.54825 0.13365 -53.80133 -0.60191 -12.54825 -0.60191 473.46475" pbc="T T T" -In 0.0 0.0 0.0 0.389133 0.002915 -10.746451 -In 2.925 2.92555 2.96829 0.389133 0.002915 -10.746451 -In 0.0 2.925 2.94683 0.389133 0.002915 -10.746451 -In 2.925 5.85055 0.06513 0.389133 0.002915 -10.746451 -P 1.4625 2.92528 4.42006 -0.389133 -0.002915 10.746451 -P 4.3875 5.85082 1.53836 -0.389133 -0.002915 10.746451 -P 1.4625 5.85027 1.5169 -0.389133 -0.002915 10.746451 -P 4.3875 8.77582 4.48519 -0.389133 -0.002915 10.746451 -8 -Lattice="5.85 5.8511 0.54147675 0.0 5.85 0.336892323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66312623 stress="571.5039 -0.21183 -60.24068 -0.21183 -52.18257 -4.75071 -60.24068 -4.75071 478.91311" pbc="T T T" -In 0.0 0.0 0.0 1.853885 0.024225 -10.902969 -In 2.925 2.92555 3.19574 1.853885 0.024225 -10.902969 -In 0.0 2.925 3.09345 1.853885 0.024225 -10.902969 -In 2.925 5.85055 0.43918 1.853885 0.024225 -10.902969 -P 1.4625 2.92528 4.60709 -1.853885 -0.024225 10.902969 -P 4.3875 5.85082 1.95283 -1.853885 -0.024225 10.902969 -P 1.4625 5.85027 1.85054 -1.853885 -0.024225 10.902969 -P 4.3875 8.77582 5.04628 -1.853885 -0.024225 10.902969 -8 -Lattice="5.85 5.8511 0.214510409 0.0 5.85 0.349835274 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73537963 stress="568.09458 0.37811 39.82901 0.37811 -51.93589 -4.80208 39.82901 -4.80208 478.73273" pbc="T T T" -In 0.0 0.0 0.0 -1.224892 0.024177 -10.871089 -In 2.925 2.92555 3.03226 -1.224892 0.024177 -10.871089 -In 0.0 2.925 3.09992 -1.224892 0.024177 -10.871089 -In 2.925 5.85055 0.28217 -1.224892 0.024177 -10.871089 -P 1.4625 2.92528 4.52859 1.224892 -0.024177 10.871089 -P 4.3875 5.85082 1.71084 1.224892 -0.024177 10.871089 -P 1.4625 5.85027 1.7785 1.224892 -0.024177 10.871089 -P 4.3875 8.77582 4.81076 1.224892 -0.024177 10.871089 -8 -Lattice="5.85 5.8511 0.060304203 0.0 5.85 0.389841491 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44703354 stress="580.63823 0.76522 97.26777 0.76522 -52.19808 -5.55584 97.26777 -5.55584 479.95177" pbc="T T T" -In 0.0 0.0 0.0 -2.99726 0.026203 -10.996564 -In 2.925 2.92555 2.95515 -2.99726 0.026203 -10.996564 -In 0.0 2.925 3.11992 -2.99726 0.026203 -10.996564 -In 2.925 5.85055 0.22507 -2.99726 0.026203 -10.996564 -P 1.4625 2.92528 4.50004 2.99726 -0.026203 10.996564 -P 4.3875 5.85082 1.60519 2.99726 -0.026203 10.996564 -P 1.4625 5.85027 1.76996 2.99726 -0.026203 10.996564 -P 4.3875 8.77582 4.72511 2.99726 -0.026203 10.996564 -8 -Lattice="5.85 5.8511 0.172066201 0.0 5.85 0.252264369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78257673 stress="567.003 0.25089 23.56188 0.25089 -52.45984 -3.55996 23.56188 -3.55996 478.05704" pbc="T T T" -In 0.0 0.0 0.0 -0.725246 0.019165 -10.850983 -In 2.925 2.92555 3.01103 -0.725246 0.019165 -10.850983 -In 0.0 2.925 3.05113 -0.725246 0.019165 -10.850983 -In 2.925 5.85055 0.21217 -0.725246 0.019165 -10.850983 -P 1.4625 2.92528 4.49358 0.725246 -0.019165 10.850983 -P 4.3875 5.85082 1.65462 0.725246 -0.019165 10.850983 -P 1.4625 5.85027 1.69471 0.725246 -0.019165 10.850983 -P 4.3875 8.77582 4.70575 0.725246 -0.019165 10.850983 -8 -Lattice="5.85 5.8511 0.281697175 0.0 5.85 0.030707951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61757155 stress="575.31924 0.09747 -73.74749 0.09747 -53.43996 -0.47486 -73.74749 -0.47486 478.15291" pbc="T T T" -In 0.0 0.0 0.0 2.275823 0.002999 -10.927245 -In 2.925 2.92555 3.06585 2.275823 0.002999 -10.927245 -In 0.0 2.925 2.94035 2.275823 0.002999 -10.927245 -In 2.925 5.85055 0.1562 2.275823 0.002999 -10.927245 -P 1.4625 2.92528 4.4656 -2.275823 -0.002999 10.927245 -P 4.3875 5.85082 1.68145 -2.275823 -0.002999 10.927245 -P 1.4625 5.85027 1.55596 -2.275823 -0.002999 10.927245 -P 4.3875 8.77582 4.6218 -2.275823 -0.002999 10.927245 -8 -Lattice="5.85 5.8511 0.581563136 0.0 5.85 0.02088656 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8248249 stress="611.16884 0.08109 -165.69416 0.08109 -55.14079 -0.36971 -165.69416 -0.36971 480.893" pbc="T T T" -In 0.0 0.0 0.0 5.155841 0.002448 -11.274538 -In 2.925 2.92555 3.21578 5.155841 0.002448 -11.274538 -In 0.0 2.925 2.93544 5.155841 0.002448 -11.274538 -In 2.925 5.85055 0.30122 5.155841 0.002448 -11.274538 -P 1.4625 2.92528 4.53811 -5.155841 -0.002448 11.274538 -P 4.3875 5.85082 1.90389 -5.155841 -0.002448 11.274538 -P 1.4625 5.85027 1.62356 -5.155841 -0.002448 11.274538 -P 4.3875 8.77582 4.83934 -5.155841 -0.002448 11.274538 -8 -Lattice="5.85 5.8511 0.324791912 0.0 5.85 0.372381306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78290949 stress="565.69401 0.22776 14.00533 0.22776 -51.6578 -5.03978 14.00533 -5.03978 478.70477" pbc="T T T" -In 0.0 0.0 0.0 -0.430517 0.025063 -10.85012 -In 2.925 2.92555 3.0874 -0.430517 0.025063 -10.85012 -In 0.0 2.925 3.11119 -0.430517 0.025063 -10.85012 -In 2.925 5.85055 0.34859 -0.430517 0.025063 -10.85012 -P 1.4625 2.92528 4.56179 0.430517 -0.025063 10.85012 -P 4.3875 5.85082 1.79919 0.430517 -0.025063 10.85012 -P 1.4625 5.85027 1.82298 0.430517 -0.025063 10.85012 -P 4.3875 8.77582 4.91038 0.430517 -0.025063 10.85012 -8 -Lattice="5.85 5.8511 0.656285362 0.0 5.85 0.48409204 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68225296 stress="568.6694 -0.2174 -50.87215 -0.2174 -50.83722 -6.58614 -50.87215 -6.58614 479.7689" pbc="T T T" -In 0.0 0.0 0.0 1.560282 0.030318 -10.894653 -In 2.925 2.92555 3.25314 1.560282 0.030318 -10.894653 -In 0.0 2.925 3.16705 1.560282 0.030318 -10.894653 -In 2.925 5.85055 0.57019 1.560282 0.030318 -10.894653 -P 1.4625 2.92528 4.67259 -1.560282 -0.030318 10.894653 -P 4.3875 5.85082 2.07574 -1.560282 -0.030318 10.894653 -P 1.4625 5.85027 1.98964 -1.560282 -0.030318 10.894653 -P 4.3875 8.77582 5.24278 -1.560282 -0.030318 10.894653 -8 -Lattice="5.85 5.8511 0.3927339 0.0 5.85 0.688802318 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46229665 stress="574.90769 0.78886 88.2038 0.78886 -48.71416 -10.00289 88.2038 -10.00289 482.22038" pbc="T T T" -In 0.0 0.0 0.0 -2.69402 0.044452 -10.991221 -In 2.925 2.92555 3.12137 -2.69402 0.044452 -10.991221 -In 0.0 2.925 3.2694 -2.69402 0.044452 -10.991221 -In 2.925 5.85055 0.54077 -2.69402 0.044452 -10.991221 -P 1.4625 2.92528 4.65788 2.69402 -0.044452 10.991221 -P 4.3875 5.85082 1.92925 2.69402 -0.044452 10.991221 -P 1.4625 5.85027 2.07729 2.69402 -0.044452 10.991221 -P 4.3875 8.77582 5.19865 2.69402 -0.044452 10.991221 -8 -Lattice="5.85 5.8511 0.662679499 0.0 5.85 0.244978461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2553917 stress="590.87048 -0.40679 -123.23582 -0.40679 -53.64638 -3.77245 -123.23582 -3.77245 479.89546" pbc="T T T" -In 0.0 0.0 0.0 3.811377 0.019088 -11.083403 -In 2.925 2.92555 3.25634 3.811377 0.019088 -11.083403 -In 0.0 2.925 3.04749 3.811377 0.019088 -11.083403 -In 2.925 5.85055 0.45383 3.811377 0.019088 -11.083403 -P 1.4625 2.92528 4.61441 -3.811377 -0.019088 11.083403 -P 4.3875 5.85082 2.02075 -3.811377 -0.019088 11.083403 -P 1.4625 5.85027 1.8119 -3.811377 -0.019088 11.083403 -P 4.3875 8.77582 5.06824 -3.811377 -0.019088 11.083403 -8 -Lattice="5.85 5.8511 0.617714446 0.0 5.85 0.503704713 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73163332 stress="566.16888 -0.09476 -33.69451 -0.09476 -50.54058 -6.76558 -33.69451 -6.76558 479.75178" pbc="T T T" -In 0.0 0.0 0.0 1.03236 0.030615 -10.873563 -In 2.925 2.92555 3.23386 1.03236 0.030615 -10.873563 -In 0.0 2.925 3.17685 1.03236 0.030615 -10.873563 -In 2.925 5.85055 0.56071 1.03236 0.030615 -10.873563 -P 1.4625 2.92528 4.66785 -1.03236 -0.030615 10.873563 -P 4.3875 5.85082 2.05171 -1.03236 -0.030615 10.873563 -P 1.4625 5.85027 1.99471 -1.03236 -0.030615 10.873563 -P 4.3875 8.77582 5.22856 -1.03236 -0.030615 10.873563 -8 -Lattice="5.85 5.8511 0.11092763 0.0 5.85 0.141487881 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80788792 stress="566.59985 0.16428 8.96797 0.16428 -52.81966 -2.07401 8.96797 -2.07401 477.52801" pbc="T T T" -In 0.0 0.0 0.0 -0.276181 0.011669 -10.840658 -In 2.925 2.92555 2.98046 -0.276181 0.011669 -10.840658 -In 0.0 2.925 2.99574 -0.276181 0.011669 -10.840658 -In 2.925 5.85055 0.12621 -0.276181 0.011669 -10.840658 -P 1.4625 2.92528 4.4506 0.276181 -0.011669 10.840658 -P 4.3875 5.85082 1.58107 0.276181 -0.011669 10.840658 -P 1.4625 5.85027 1.59635 0.276181 -0.011669 10.840658 -P 4.3875 8.77582 4.57681 0.276181 -0.011669 10.840658 -8 -Lattice="5.85 5.8511 0.322510901 0.0 5.85 0.158673061 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72603215 stress="570.15356 -0.01275 -48.09952 -0.01275 -52.97424 -2.35349 -48.09952 -2.35349 477.91265" pbc="T T T" -In 0.0 0.0 0.0 1.482872 0.013289 -10.877426 -In 2.925 2.92555 3.08626 1.482872 0.013289 -10.877426 -In 0.0 2.925 3.00434 1.482872 0.013289 -10.877426 -In 2.925 5.85055 0.24059 1.482872 0.013289 -10.877426 -P 1.4625 2.92528 4.5078 -1.482872 -0.013289 10.877426 -P 4.3875 5.85082 1.74405 -1.482872 -0.013289 10.877426 -P 1.4625 5.85027 1.66213 -1.482872 -0.013289 10.877426 -P 4.3875 8.77582 4.74839 -1.482872 -0.013289 10.877426 -8 -Lattice="5.85 5.8511 0.013566207 0.0 5.85 0.09410403 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79275448 stress="567.42718 0.18479 23.62025 0.18479 -52.95092 -1.39952 23.62025 -1.39952 477.47685" pbc="T T T" -In 0.0 0.0 0.0 -0.728076 0.007865 -10.847835 -In 2.925 2.92555 2.93178 -0.728076 0.007865 -10.847835 -In 0.0 2.925 2.97205 -0.728076 0.007865 -10.847835 -In 2.925 5.85055 0.05384 -0.728076 0.007865 -10.847835 -P 1.4625 2.92528 4.41442 0.728076 -0.007865 10.847835 -P 4.3875 5.85082 1.4962 0.728076 -0.007865 10.847835 -P 1.4625 5.85027 1.53647 0.728076 -0.007865 10.847835 -P 4.3875 8.77582 4.46825 0.728076 -0.007865 10.847835 -8 -Lattice="5.85 5.8511 0.440629512 0.0 5.85 0.141310337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53031454 stress="579.00018 -0.09822 -88.05973 -0.09822 -53.47616 -2.17378 -88.05973 -2.17378 478.66115" pbc="T T T" -In 0.0 0.0 0.0 2.718165 0.012135 -10.965074 -In 2.925 2.92555 3.14531 2.718165 0.012135 -10.965074 -In 0.0 2.925 2.99566 2.718165 0.012135 -10.965074 -In 2.925 5.85055 0.29097 2.718165 0.012135 -10.965074 -P 1.4625 2.92528 4.53298 -2.718165 -0.012135 10.965074 -P 4.3875 5.85082 1.8283 -2.718165 -0.012135 10.965074 -P 1.4625 5.85027 1.67864 -2.718165 -0.012135 10.965074 -P 4.3875 8.77582 4.82395 -2.718165 -0.012135 10.965074 -8 -Lattice="5.85 5.8511 0.302258219 0.0 5.85 0.081206861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66074621 stress="573.32619 0.03507 -64.9237 0.03507 -53.29283 -1.23929 -64.9237 -1.23929 478.0171" pbc="T T T" -In 0.0 0.0 0.0 2.002863 0.007281 -10.9075 -In 2.925 2.92555 3.07613 2.002863 0.007281 -10.9075 -In 0.0 2.925 2.9656 2.002863 0.007281 -10.9075 -In 2.925 5.85055 0.19173 2.002863 0.007281 -10.9075 -P 1.4625 2.92528 4.48337 -2.002863 -0.007281 10.9075 -P 4.3875 5.85082 1.7095 -2.002863 -0.007281 10.9075 -P 1.4625 5.85027 1.59897 -2.002863 -0.007281 10.9075 -P 4.3875 8.77582 4.6751 -2.002863 -0.007281 10.9075 -8 -Lattice="5.85 5.8511 0.388314573 0.0 5.85 0.655597398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52078574 stress="572.9556 0.72394 79.49734 0.72394 -49.08543 -9.34345 79.49734 -9.34345 481.72501" pbc="T T T" -In 0.0 0.0 0.0 -2.429586 0.041186 -10.966273 -In 2.925 2.92555 3.11916 -2.429586 0.041186 -10.966273 -In 0.0 2.925 3.2528 -2.429586 0.041186 -10.966273 -In 2.925 5.85055 0.52196 -2.429586 0.041186 -10.966273 -P 1.4625 2.92528 4.64848 2.429586 -0.041186 10.966273 -P 4.3875 5.85082 1.91764 2.429586 -0.041186 10.966273 -P 1.4625 5.85027 2.05128 2.429586 -0.041186 10.966273 -P 4.3875 8.77582 5.17043 2.429586 -0.041186 10.966273 -8 -Lattice="5.85 5.8511 0.438717676 0.0 5.85 0.224969866 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66222276 stress="572.6122 -0.12761 -62.83845 -0.12761 -52.8655 -3.30116 -62.83845 -3.30116 478.39968" pbc="T T T" -In 0.0 0.0 0.0 1.936698 0.01801 -10.904988 -In 2.925 2.92555 3.14436 1.936698 0.01801 -10.904988 -In 0.0 2.925 3.03748 1.936698 0.01801 -10.904988 -In 2.925 5.85055 0.33184 1.936698 0.01801 -10.904988 -P 1.4625 2.92528 4.55342 -1.936698 -0.01801 10.904988 -P 4.3875 5.85082 1.84778 -1.936698 -0.01801 10.904988 -P 1.4625 5.85027 1.74091 -1.936698 -0.01801 10.904988 -P 4.3875 8.77582 4.88527 -1.936698 -0.01801 10.904988 -8 -Lattice="5.85 5.8511 0.167004912 0.0 5.85 0.668058967 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94740908 stress="598.10011 1.42425 149.30802 1.42425 -49.83807 -10.63158 149.30802 -10.63158 483.70006" pbc="T T T" -In 0.0 0.0 0.0 -4.59797 0.049815 -11.206373 -In 2.925 2.92555 3.0085 -4.59797 0.049815 -11.206373 -In 0.0 2.925 3.25903 -4.59797 0.049815 -11.206373 -In 2.925 5.85055 0.41753 -4.59797 0.049815 -11.206373 -P 1.4625 2.92528 4.59627 4.59797 -0.049815 11.206373 -P 4.3875 5.85082 1.75477 4.59797 -0.049815 11.206373 -P 1.4625 5.85027 2.0053 4.59797 -0.049815 11.206373 -P 4.3875 8.77582 5.0138 4.59797 -0.049815 11.206373 -8 -Lattice="5.85 5.8511 0.574299059 0.0 5.85 0.479209313 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7476613 stress="565.82317 -0.05311 -28.07869 -0.05311 -50.76101 -6.42284 -28.07869 -6.42284 479.52124" pbc="T T T" -In 0.0 0.0 0.0 0.860754 0.029492 -10.866271 -In 2.925 2.92555 3.21215 0.860754 0.029492 -10.866271 -In 0.0 2.925 3.1646 0.860754 0.029492 -10.866271 -In 2.925 5.85055 0.52675 0.860754 0.029492 -10.866271 -P 1.4625 2.92528 4.65088 -0.860754 -0.029492 10.866271 -P 4.3875 5.85082 2.01303 -0.860754 -0.029492 10.866271 -P 1.4625 5.85027 1.96548 -0.860754 -0.029492 10.866271 -P 4.3875 8.77582 5.17763 -0.860754 -0.029492 10.866271 -8 -Lattice="5.85 5.8511 0.6922471 0.0 5.85 0.105474716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72800147 stress="615.54099 -0.19139 -173.49359 -0.19139 -55.22953 -1.75658 -173.49359 -1.75658 481.19062" pbc="T T T" -In 0.0 0.0 0.0 5.405047 0.008617 -11.314768 -In 2.925 2.92555 3.27112 5.405047 0.008617 -11.314768 -In 0.0 2.925 2.97774 5.405047 0.008617 -11.314768 -In 2.925 5.85055 0.39886 5.405047 0.008617 -11.314768 -P 1.4625 2.92528 4.58693 -5.405047 -0.008617 11.314768 -P 4.3875 5.85082 2.00805 -5.405047 -0.008617 11.314768 -P 1.4625 5.85027 1.71467 -5.405047 -0.008617 11.314768 -P 4.3875 8.77582 4.98579 -5.405047 -0.008617 11.314768 -8 -Lattice="5.85 5.8511 0.145605878 0.0 5.85 0.450800887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48743544 stress="577.94818 0.76937 90.17233 0.76937 -51.54728 -6.33819 90.17233 -6.33819 480.20209" pbc="T T T" -In 0.0 0.0 0.0 -2.774339 0.02915 -10.978566 -In 2.925 2.92555 2.9978 -2.774339 0.02915 -10.978566 -In 0.0 2.925 3.1504 -2.774339 0.02915 -10.978566 -In 2.925 5.85055 0.2982 -2.774339 0.02915 -10.978566 -P 1.4625 2.92528 4.5366 2.774339 -0.02915 10.978566 -P 4.3875 5.85082 1.6844 2.774339 -0.02915 10.978566 -P 1.4625 5.85027 1.837 2.774339 -0.02915 10.978566 -P 4.3875 8.77582 4.83481 2.774339 -0.02915 10.978566 -8 -Lattice="5.85 5.8511 0.44939177 0.0 5.85 0.305250408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73260237 stress="568.73031 -0.09146 -42.38861 -0.09146 -52.25324 -4.28964 -42.38861 -4.28964 478.50216" pbc="T T T" -In 0.0 0.0 0.0 1.304565 0.022471 -10.872685 -In 2.925 2.92555 3.1497 1.304565 0.022471 -10.872685 -In 0.0 2.925 3.07763 1.304565 0.022471 -10.872685 -In 2.925 5.85055 0.37732 1.304565 0.022471 -10.872685 -P 1.4625 2.92528 4.57616 -1.304565 -0.022471 10.872685 -P 4.3875 5.85082 1.87586 -1.304565 -0.022471 10.872685 -P 1.4625 5.85027 1.80379 -1.304565 -0.022471 10.872685 -P 4.3875 8.77582 4.95348 -1.304565 -0.022471 10.872685 -8 -Lattice="5.85 5.8511 0.108903314 0.0 5.85 0.447183613 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42087555 stress="581.01585 0.84098 99.97627 0.84098 -51.71288 -6.35997 99.97627 -6.35997 480.39537" pbc="T T T" -In 0.0 0.0 0.0 -3.078368 0.029155 -11.007267 -In 2.925 2.92555 2.97945 -3.078368 0.029155 -11.007267 -In 0.0 2.925 3.14859 -3.078368 0.029155 -11.007267 -In 2.925 5.85055 0.27804 -3.078368 0.029155 -11.007267 -P 1.4625 2.92528 4.52652 3.078368 -0.029155 11.007267 -P 4.3875 5.85082 1.65597 3.078368 -0.029155 11.007267 -P 1.4625 5.85027 1.82511 3.078368 -0.029155 11.007267 -P 4.3875 8.77582 4.80457 3.078368 -0.029155 11.007267 -8 -Lattice="5.85 5.8511 0.529526262 0.0 5.85 0.493062479 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76983836 stress="564.63146 0.06732 -10.77511 0.06732 -50.57634 -6.56092 -10.77511 -6.56092 479.54955" pbc="T T T" -In 0.0 0.0 0.0 0.329913 0.029732 -10.856862 -In 2.925 2.92555 3.18976 0.329913 0.029732 -10.856862 -In 0.0 2.925 3.17153 0.329913 0.029732 -10.856862 -In 2.925 5.85055 0.51129 0.329913 0.029732 -10.856862 -P 1.4625 2.92528 4.64315 -0.329913 -0.029732 10.856862 -P 4.3875 5.85082 1.98291 -0.329913 -0.029732 10.856862 -P 1.4625 5.85027 1.96468 -0.329913 -0.029732 10.856862 -P 4.3875 8.77582 5.15444 -0.329913 -0.029732 10.856862 -8 -Lattice="5.85 5.8511 0.054572653 0.0 5.85 0.576942378 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89784223 stress="602.27308 1.45814 155.21702 1.45814 -51.17322 -9.06188 155.21702 -9.06188 483.04247" pbc="T T T" -In 0.0 0.0 0.0 -4.79694 0.041686 -11.228375 -In 2.925 2.92555 2.95229 -4.79694 0.041686 -11.228375 -In 0.0 2.925 3.21347 -4.79694 0.041686 -11.228375 -In 2.925 5.85055 0.31576 -4.79694 0.041686 -11.228375 -P 1.4625 2.92528 4.54538 4.79694 -0.041686 11.228375 -P 4.3875 5.85082 1.64767 4.79694 -0.041686 11.228375 -P 1.4625 5.85027 1.90885 4.79694 -0.041686 11.228375 -P 4.3875 8.77582 4.86114 4.79694 -0.041686 11.228375 -8 -Lattice="5.85 5.8511 0.253541468 0.0 5.85 0.433072516 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68139514 stress="569.44674 0.496 52.95267 0.496 -51.34009 -5.89093 52.95267 -5.89093 479.42403" pbc="T T T" -In 0.0 0.0 0.0 -1.626745 0.027743 -10.89459 -In 2.925 2.92555 3.05177 -1.626745 0.027743 -10.89459 -In 0.0 2.925 3.14154 -1.626745 0.027743 -10.89459 -In 2.925 5.85055 0.34331 -1.626745 0.027743 -10.89459 -P 1.4625 2.92528 4.55915 1.626745 -0.027743 10.89459 -P 4.3875 5.85082 1.76092 1.626745 -0.027743 10.89459 -P 1.4625 5.85027 1.85069 1.626745 -0.027743 10.89459 -P 4.3875 8.77582 4.90246 1.626745 -0.027743 10.89459 -8 -Lattice="5.85 5.8511 0.264395341 0.0 5.85 0.271836668 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80064764 stress="566.01967 0.15008 2.19249 0.15008 -52.30947 -3.80207 2.19249 -3.80207 478.08765" pbc="T T T" -In 0.0 0.0 0.0 -0.067326 0.020327 -10.842746 -In 2.925 2.92555 3.0572 -0.067326 0.020327 -10.842746 -In 0.0 2.925 3.06092 -0.067326 0.020327 -10.842746 -In 2.925 5.85055 0.26812 -0.067326 0.020327 -10.842746 -P 1.4625 2.92528 4.52156 0.067326 -0.020327 10.842746 -P 4.3875 5.85082 1.72876 0.067326 -0.020327 10.842746 -P 1.4625 5.85027 1.73248 0.067326 -0.020327 10.842746 -P 4.3875 8.77582 4.78967 0.067326 -0.020327 10.842746 -8 -Lattice="5.85 5.8511 0.554672084 0.0 5.85 0.610914458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74504884 stress="563.86414 0.25608 16.67136 0.25608 -49.27355 -8.20899 16.67136 -8.20899 480.5788" pbc="T T T" -In 0.0 0.0 0.0 -0.50945 0.03507 -10.870167 -In 2.925 2.92555 3.20234 -0.50945 0.03507 -10.870167 -In 0.0 2.925 3.23046 -0.50945 0.03507 -10.870167 -In 2.925 5.85055 0.58279 -0.50945 0.03507 -10.870167 -P 1.4625 2.92528 4.6789 0.50945 -0.03507 10.870167 -P 4.3875 5.85082 2.03123 0.50945 -0.03507 10.870167 -P 1.4625 5.85027 2.05935 0.50945 -0.03507 10.870167 -P 4.3875 8.77582 5.26169 0.50945 -0.03507 10.870167 -8 -Lattice="5.85 5.8511 0.285210353 0.0 5.85 0.063286213 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66005422 stress="573.39241 0.05844 -65.17806 0.05844 -53.31228 -0.96877 -65.17806 -0.96877 478.00168" pbc="T T T" -In 0.0 0.0 0.0 2.010791 0.005787 -10.90793 -In 2.925 2.92555 3.06761 2.010791 0.005787 -10.90793 -In 0.0 2.925 2.95664 2.010791 0.005787 -10.90793 -In 2.925 5.85055 0.17425 2.010791 0.005787 -10.90793 -P 1.4625 2.92528 4.47462 -2.010791 -0.005787 10.90793 -P 4.3875 5.85082 1.69223 -2.010791 -0.005787 10.90793 -P 1.4625 5.85027 1.58127 -2.010791 -0.005787 10.90793 -P 4.3875 8.77582 4.64887 -2.010791 -0.005787 10.90793 -8 -Lattice="5.85 5.8511 0.14993105 0.0 5.85 0.247439083 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77340211 stress="567.44982 0.27314 28.64642 0.27314 -52.50773 -3.50362 28.64642 -3.50362 478.06781" pbc="T T T" -In 0.0 0.0 0.0 -0.881917 0.018863 -10.855134 -In 2.925 2.92555 2.99997 -0.881917 0.018863 -10.855134 -In 0.0 2.925 3.04872 -0.881917 0.018863 -10.855134 -In 2.925 5.85055 0.19869 -0.881917 0.018863 -10.855134 -P 1.4625 2.92528 4.48684 0.881917 -0.018863 10.855134 -P 4.3875 5.85082 1.63681 0.881917 -0.018863 10.855134 -P 1.4625 5.85027 1.68556 0.881917 -0.018863 10.855134 -P 4.3875 8.77582 4.68553 0.881917 -0.018863 10.855134 -8 -Lattice="5.85 5.8511 0.143978 0.0 5.85 0.415734705 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55295657 stress="575.48867 0.67219 80.1993 0.67219 -51.75169 -5.80071 80.1993 -5.80071 479.75962" pbc="T T T" -In 0.0 0.0 0.0 -2.467504 0.027311 -10.950391 -In 2.925 2.92555 2.99699 -2.467504 0.027311 -10.950391 -In 0.0 2.925 3.13287 -2.467504 0.027311 -10.950391 -In 2.925 5.85055 0.27986 -2.467504 0.027311 -10.950391 -P 1.4625 2.92528 4.52743 2.467504 -0.027311 10.950391 -P 4.3875 5.85082 1.67442 2.467504 -0.027311 10.950391 -P 1.4625 5.85027 1.8103 2.467504 -0.027311 10.950391 -P 4.3875 8.77582 4.80728 2.467504 -0.027311 10.950391 -8 -Lattice="5.85 5.8511 0.166716646 0.0 5.85 0.505635809 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41070213 stress="580.54049 0.88645 100.31425 0.88645 -51.12547 -7.20933 100.31425 -7.20933 480.8422" pbc="T T T" -In 0.0 0.0 0.0 -3.085069 0.032503 -11.011463 -In 2.925 2.92555 3.00836 -3.085069 0.032503 -11.011463 -In 0.0 2.925 3.17782 -3.085069 0.032503 -11.011463 -In 2.925 5.85055 0.33618 -3.085069 0.032503 -11.011463 -P 1.4625 2.92528 4.55559 3.085069 -0.032503 11.011463 -P 4.3875 5.85082 1.71395 3.085069 -0.032503 11.011463 -P 1.4625 5.85027 1.88341 3.085069 -0.032503 11.011463 -P 4.3875 8.77582 4.89176 3.085069 -0.032503 11.011463 -8 -Lattice="5.85 5.8511 0.637795714 0.0 5.85 0.0958839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88856291 stress="608.19461 -0.13858 -160.11317 -0.13858 -54.9379 -1.58547 -160.11317 -1.58547 480.73252" pbc="T T T" -In 0.0 0.0 0.0 4.977505 0.00816 -11.246197 -In 2.925 2.92555 3.2439 4.977505 0.00816 -11.246197 -In 0.0 2.925 2.97294 4.977505 0.00816 -11.246197 -In 2.925 5.85055 0.36684 4.977505 0.00816 -11.246197 -P 1.4625 2.92528 4.57092 -4.977505 -0.00816 11.246197 -P 4.3875 5.85082 1.96482 -4.977505 -0.00816 11.246197 -P 1.4625 5.85027 1.69386 -4.977505 -0.00816 11.246197 -P 4.3875 8.77582 4.93776 -4.977505 -0.00816 11.246197 -8 -Lattice="5.85 5.8511 0.312826187 0.0 5.85 0.047921915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59477836 stress="576.32667 0.069 -77.85719 0.069 -53.48128 -0.74258 -77.85719 -0.74258 478.2633" pbc="T T T" -In 0.0 0.0 0.0 2.402946 0.004478 -10.937388 -In 2.925 2.92555 3.08141 2.402946 0.004478 -10.937388 -In 0.0 2.925 2.94896 2.402946 0.004478 -10.937388 -In 2.925 5.85055 0.18037 2.402946 0.004478 -10.937388 -P 1.4625 2.92528 4.47769 -2.402946 -0.004478 10.937388 -P 4.3875 5.85082 1.7091 -2.402946 -0.004478 10.937388 -P 1.4625 5.85027 1.57665 -2.402946 -0.004478 10.937388 -P 4.3875 8.77582 4.65806 -2.402946 -0.004478 10.937388 -8 -Lattice="5.85 5.8511 0.19229825 0.0 5.85 0.669487097 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02137446 stress="594.7759 1.34135 142.18435 1.34135 -49.70426 -10.52858 142.18435 -10.52858 483.48465" pbc="T T T" -In 0.0 0.0 0.0 -4.373526 0.049063 -11.175587 -In 2.925 2.92555 3.02115 -4.373526 0.049063 -11.175587 -In 0.0 2.925 3.25974 -4.373526 0.049063 -11.175587 -In 2.925 5.85055 0.43089 -4.373526 0.049063 -11.175587 -P 1.4625 2.92528 4.60295 4.373526 -0.049063 11.175587 -P 4.3875 5.85082 1.7741 4.373526 -0.049063 11.175587 -P 1.4625 5.85027 2.01269 4.373526 -0.049063 11.175587 -P 4.3875 8.77582 5.03384 4.373526 -0.049063 11.175587 -8 -Lattice="5.85 5.8511 0.348001524 0.0 5.85 0.469937112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7307373 stress="566.71281 0.3892 35.98113 0.3892 -50.88628 -6.304 35.98113 -6.304 479.51074" pbc="T T T" -In 0.0 0.0 0.0 -1.104172 0.028949 -10.873437 -In 2.925 2.92555 3.099 -1.104172 0.028949 -10.873437 -In 0.0 2.925 3.15997 -1.104172 0.028949 -10.873437 -In 2.925 5.85055 0.40897 -1.104172 0.028949 -10.873437 -P 1.4625 2.92528 4.59198 1.104172 -0.028949 10.873437 -P 4.3875 5.85082 1.84099 1.104172 -0.028949 10.873437 -P 1.4625 5.85027 1.90195 1.104172 -0.028949 10.873437 -P 4.3875 8.77582 5.00095 1.104172 -0.028949 10.873437 -8 -Lattice="5.85 5.8511 0.677831556 0.0 5.85 0.200380349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09027425 stress="598.6655 -0.37284 -140.96476 -0.37284 -54.21194 -3.17545 -140.96476 -3.17545 480.27716" pbc="T T T" -In 0.0 0.0 0.0 4.369402 0.015909 -11.156383 -In 2.925 2.92555 3.26392 4.369402 0.015909 -11.156383 -In 0.0 2.925 3.02519 4.369402 0.015909 -11.156383 -In 2.925 5.85055 0.43911 4.369402 0.015909 -11.156383 -P 1.4625 2.92528 4.60705 -4.369402 -0.015909 11.156383 -P 4.3875 5.85082 2.02097 -4.369402 -0.015909 11.156383 -P 1.4625 5.85027 1.78224 -4.369402 -0.015909 11.156383 -P 4.3875 8.77582 5.04616 -4.369402 -0.015909 11.156383 -8 -Lattice="5.85 5.8511 0.342401471 0.0 5.85 0.343346029 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79335343 stress="565.58056 0.14259 0.2798 0.14259 -51.85695 -4.6848 0.2798 -4.6848 478.50003" pbc="T T T" -In 0.0 0.0 0.0 -0.008605 0.023863 -10.845573 -In 2.925 2.92555 3.0962 -0.008605 0.023863 -10.845573 -In 0.0 2.925 3.09667 -0.008605 0.023863 -10.845573 -In 2.925 5.85055 0.34287 -0.008605 0.023863 -10.845573 -P 1.4625 2.92528 4.55894 0.008605 -0.023863 10.845573 -P 4.3875 5.85082 1.80514 0.008605 -0.023863 10.845573 -P 1.4625 5.85027 1.80561 0.008605 -0.023863 10.845573 -P 4.3875 8.77582 4.90181 0.008605 -0.023863 10.845573 -8 -Lattice="5.85 5.8511 0.323685981 0.0 5.85 0.53238571 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63120248 stress="570.2116 0.58395 61.74646 0.58395 -50.41847 -7.28422 61.74646 -7.28422 480.3069" pbc="T T T" -In 0.0 0.0 0.0 -1.893068 0.032469 -10.917283 -In 2.925 2.92555 3.08684 -1.893068 0.032469 -10.917283 -In 0.0 2.925 3.19119 -1.893068 0.032469 -10.917283 -In 2.925 5.85055 0.42804 -1.893068 0.032469 -10.917283 -P 1.4625 2.92528 4.60152 1.893068 -0.032469 10.917283 -P 4.3875 5.85082 1.83836 1.893068 -0.032469 10.917283 -P 1.4625 5.85027 1.94271 1.893068 -0.032469 10.917283 -P 4.3875 8.77582 5.02955 1.893068 -0.032469 10.917283 -8 -Lattice="5.85 5.8511 0.226728012 0.0 5.85 0.411361441 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6784368 stress="569.87639 0.49727 54.43322 0.49727 -51.54441 -5.61887 54.43322 -5.61887 479.2958" pbc="T T T" -In 0.0 0.0 0.0 -1.672971 0.026884 -10.895826 -In 2.925 2.92555 3.03836 -1.672971 0.026884 -10.895826 -In 0.0 2.925 3.13068 -1.672971 0.026884 -10.895826 -In 2.925 5.85055 0.31904 -1.672971 0.026884 -10.895826 -P 1.4625 2.92528 4.54702 1.672971 -0.026884 10.895826 -P 4.3875 5.85082 1.73539 1.672971 -0.026884 10.895826 -P 1.4625 5.85027 1.8277 1.672971 -0.026884 10.895826 -P 4.3875 8.77582 4.86607 1.672971 -0.026884 10.895826 -8 -Lattice="5.85 5.8511 0.631610037 0.0 5.85 0.632187383 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75114728 stress="563.22761 0.1419 0.16263 0.1419 -48.98871 -8.50894 0.16263 -8.50894 480.74634" pbc="T T T" -In 0.0 0.0 0.0 -0.005323 0.036121 -10.868108 -In 2.925 2.92555 3.24081 -0.005323 0.036121 -10.868108 -In 0.0 2.925 3.24109 -0.005323 0.036121 -10.868108 -In 2.925 5.85055 0.6319 -0.005323 0.036121 -10.868108 -P 1.4625 2.92528 4.70345 0.005323 -0.036121 10.868108 -P 4.3875 5.85082 2.09425 0.005323 -0.036121 10.868108 -P 1.4625 5.85027 2.09454 0.005323 -0.036121 10.868108 -P 4.3875 8.77582 5.33535 0.005323 -0.036121 10.868108 -8 -Lattice="5.85 5.8511 0.340907306 0.0 5.85 0.158411282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70583195 stress="571.05854 -0.02887 -53.59076 -0.02887 -53.0205 -2.35866 -53.59076 -2.35866 477.99883" pbc="T T T" -In 0.0 0.0 0.0 1.652248 0.013336 -10.886466 -In 2.925 2.92555 3.09545 1.652248 0.013336 -10.886466 -In 0.0 2.925 3.00421 1.652248 0.013336 -10.886466 -In 2.925 5.85055 0.24966 1.652248 0.013336 -10.886466 -P 1.4625 2.92528 4.51233 -1.652248 -0.013336 10.886466 -P 4.3875 5.85082 1.75778 -1.652248 -0.013336 10.886466 -P 1.4625 5.85027 1.66654 -1.652248 -0.013336 10.886466 -P 4.3875 8.77582 4.76199 -1.652248 -0.013336 10.886466 -8 -Lattice="5.85 5.8511 0.211649435 0.0 5.85 0.07674177 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75681641 stress="569.05859 0.07708 -39.57317 0.07708 -53.06585 -1.15419 -39.57317 -1.15419 477.59799" pbc="T T T" -In 0.0 0.0 0.0 1.220285 0.006795 -10.864183 -In 2.925 2.92555 3.03082 1.220285 0.006795 -10.864183 -In 0.0 2.925 2.96337 1.220285 0.006795 -10.864183 -In 2.925 5.85055 0.1442 1.220285 0.006795 -10.864183 -P 1.4625 2.92528 4.4596 -1.220285 -0.006795 10.864183 -P 4.3875 5.85082 1.64042 -1.220285 -0.006795 10.864183 -P 1.4625 5.85027 1.57297 -1.220285 -0.006795 10.864183 -P 4.3875 8.77582 4.60379 -1.220285 -0.006795 10.864183 -8 -Lattice="5.85 5.8511 0.168433738 0.0 5.85 0.130292398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80684013 stress="566.69 0.10769 -11.17842 0.10769 -52.84744 -1.91538 -11.17842 -1.91538 477.50206" pbc="T T T" -In 0.0 0.0 0.0 0.344664 0.010907 -10.841219 -In 2.925 2.92555 3.00922 0.344664 0.010907 -10.841219 -In 0.0 2.925 2.99015 0.344664 0.010907 -10.841219 -In 2.925 5.85055 0.14936 0.344664 0.010907 -10.841219 -P 1.4625 2.92528 4.46218 -0.344664 -0.010907 10.841219 -P 4.3875 5.85082 1.6214 -0.344664 -0.010907 10.841219 -P 1.4625 5.85027 1.60233 -0.344664 -0.010907 10.841219 -P 4.3875 8.77582 4.61154 -0.344664 -0.010907 10.841219 -8 -Lattice="5.85 5.8511 0.617039104 0.0 5.85 0.300581391 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4840621 stress="580.00137 -0.35827 -93.26727 -0.35827 -52.82168 -4.42035 -93.26727 -4.42035 479.36203" pbc="T T T" -In 0.0 0.0 0.0 2.876168 0.022579 -10.982142 -In 2.925 2.92555 3.23352 2.876168 0.022579 -10.982142 -In 0.0 2.925 3.07529 2.876168 0.022579 -10.982142 -In 2.925 5.85055 0.45881 2.876168 0.022579 -10.982142 -P 1.4625 2.92528 4.61691 -2.876168 -0.022579 10.982142 -P 4.3875 5.85082 2.00042 -2.876168 -0.022579 10.982142 -P 1.4625 5.85027 1.8422 -2.876168 -0.022579 10.982142 -P 4.3875 8.77582 5.07572 -2.876168 -0.022579 10.982142 -8 -Lattice="5.85 5.8511 0.117034971 0.0 5.85 0.341454369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63592691 stress="572.67435 0.52783 66.09943 0.52783 -52.20937 -4.77526 66.09943 -4.77526 479.03811" pbc="T T T" -In 0.0 0.0 0.0 -2.034672 0.023829 -10.914844 -In 2.925 2.92555 2.98352 -2.034672 0.023829 -10.914844 -In 0.0 2.925 3.09573 -2.034672 0.023829 -10.914844 -In 2.925 5.85055 0.22924 -2.034672 0.023829 -10.914844 -P 1.4625 2.92528 4.50212 2.034672 -0.023829 10.914844 -P 4.3875 5.85082 1.63564 2.034672 -0.023829 10.914844 -P 1.4625 5.85027 1.74785 2.034672 -0.023829 10.914844 -P 4.3875 8.77582 4.73137 2.034672 -0.023829 10.914844 -8 -Lattice="5.85 5.8511 0.282601375 0.0 5.85 0.162412899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76452336 stress="568.4302 0.02355 -35.26479 0.02355 -52.86777 -2.38714 -35.26479 -2.38714 477.772" pbc="T T T" -In 0.0 0.0 0.0 1.087077 0.013491 -10.860059 -In 2.925 2.92555 3.0663 1.087077 0.013491 -10.860059 -In 0.0 2.925 3.00621 1.087077 0.013491 -10.860059 -In 2.925 5.85055 0.22251 1.087077 0.013491 -10.860059 -P 1.4625 2.92528 4.49875 -1.087077 -0.013491 10.860059 -P 4.3875 5.85082 1.71505 -1.087077 -0.013491 10.860059 -P 1.4625 5.85027 1.65496 -1.087077 -0.013491 10.860059 -P 4.3875 8.77582 4.72126 -1.087077 -0.013491 10.860059 -8 -Lattice="5.85 5.8511 0.353912174 0.0 5.85 0.563257223 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62526181 stress="569.96784 0.5891 62.00417 0.5891 -50.07527 -7.73462 62.00417 -7.73462 480.57239" pbc="T T T" -In 0.0 0.0 0.0 -1.899264 0.034118 -10.920325 -In 2.925 2.92555 3.10196 -1.899264 0.034118 -10.920325 -In 0.0 2.925 3.20663 -1.899264 0.034118 -10.920325 -In 2.925 5.85055 0.45858 -1.899264 0.034118 -10.920325 -P 1.4625 2.92528 4.61679 1.899264 -0.034118 10.920325 -P 4.3875 5.85082 1.86875 1.899264 -0.034118 10.920325 -P 1.4625 5.85027 1.97342 1.899264 -0.034118 10.920325 -P 4.3875 8.77582 5.07538 1.899264 -0.034118 10.920325 -8 -Lattice="5.85 5.8511 0.623321391 0.0 5.85 0.493780964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72123383 stress="566.78156 -0.1267 -38.27283 -0.1267 -50.66483 -6.65347 -38.27283 -6.65347 479.71053" pbc="T T T" -In 0.0 0.0 0.0 1.173157 0.030333 -10.877894 -In 2.925 2.92555 3.23666 1.173157 0.030333 -10.877894 -In 0.0 2.925 3.17189 1.173157 0.030333 -10.877894 -In 2.925 5.85055 0.55855 1.173157 0.030333 -10.877894 -P 1.4625 2.92528 4.66678 -1.173157 -0.030333 10.877894 -P 4.3875 5.85082 2.05344 -1.173157 -0.030333 10.877894 -P 1.4625 5.85027 1.98867 -1.173157 -0.030333 10.877894 -P 4.3875 8.77582 5.22533 -1.173157 -0.030333 10.877894 -8 -Lattice="5.85 5.8511 0.566719425 0.0 5.85 0.577259446 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76046279 stress="563.74028 0.16323 3.11253 0.16323 -49.66019 -7.7029 3.11253 -7.7029 480.23933" pbc="T T T" -In 0.0 0.0 0.0 -0.095514 0.033299 -10.862725 -In 2.925 2.92555 3.20836 -0.095514 0.033299 -10.862725 -In 0.0 2.925 3.21363 -0.095514 0.033299 -10.862725 -In 2.925 5.85055 0.57199 -0.095514 0.033299 -10.862725 -P 1.4625 2.92528 4.67349 0.095514 -0.033299 10.862725 -P 4.3875 5.85082 2.03185 0.095514 -0.033299 10.862725 -P 1.4625 5.85027 2.03712 0.095514 -0.033299 10.862725 -P 4.3875 8.77582 5.24548 0.095514 -0.033299 10.862725 -8 -Lattice="5.85 5.8511 0.324446124 0.0 5.85 0.16776224 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.732629 stress="569.81666 -0.01398 -45.99864 -0.01398 -52.92841 -2.47782 -45.99864 -2.47782 477.91536" pbc="T T T" -In 0.0 0.0 0.0 1.417965 0.013949 -10.874359 -In 2.925 2.92555 3.08722 1.417965 0.013949 -10.874359 -In 0.0 2.925 3.00888 1.417965 0.013949 -10.874359 -In 2.925 5.85055 0.2461 1.417965 0.013949 -10.874359 -P 1.4625 2.92528 4.51055 -1.417965 -0.013949 10.874359 -P 4.3875 5.85082 1.74778 -1.417965 -0.013949 10.874359 -P 1.4625 5.85027 1.66943 -1.417965 -0.013949 10.874359 -P 4.3875 8.77582 4.75666 -1.417965 -0.013949 10.874359 -8 -Lattice="5.85 5.8511 0.417176421 0.0 5.85 0.04333863 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37603134 stress="586.1482 0.05504 -110.10246 0.05504 -53.98528 -0.69354 -110.10246 -0.69354 479.11405" pbc="T T T" -In 0.0 0.0 0.0 3.404135 0.004199 -11.034643 -In 2.925 2.92555 3.13359 3.404135 0.004199 -11.034643 -In 0.0 2.925 2.94667 3.404135 0.004199 -11.034643 -In 2.925 5.85055 0.23026 3.404135 0.004199 -11.034643 -P 1.4625 2.92528 4.50263 -3.404135 -0.004199 11.034643 -P 4.3875 5.85082 1.78622 -3.404135 -0.004199 11.034643 -P 1.4625 5.85027 1.5993 -3.404135 -0.004199 11.034643 -P 4.3875 8.77582 4.73289 -3.404135 -0.004199 11.034643 -8 -Lattice="5.85 5.8511 0.200467697 0.0 5.85 0.087103437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7731619 stress="568.31627 0.07929 -33.24528 0.07929 -53.00953 -1.30319 -33.24528 -1.30319 477.5483" pbc="T T T" -In 0.0 0.0 0.0 1.025179 0.007577 -10.856774 -In 2.925 2.92555 3.02523 1.025179 0.007577 -10.856774 -In 0.0 2.925 2.96855 1.025179 0.007577 -10.856774 -In 2.925 5.85055 0.14379 1.025179 0.007577 -10.856774 -P 1.4625 2.92528 4.45939 -1.025179 -0.007577 10.856774 -P 4.3875 5.85082 1.63463 -1.025179 -0.007577 10.856774 -P 1.4625 5.85027 1.57794 -1.025179 -0.007577 10.856774 -P 4.3875 8.77582 4.60318 -1.025179 -0.007577 10.856774 -8 -Lattice="5.85 5.8511 0.383699744 0.0 5.85 0.64542438 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53216409 stress="572.64513 0.71212 77.80695 0.71212 -49.2043 -9.1584 77.80695 -9.1584 481.59876" pbc="T T T" -In 0.0 0.0 0.0 -2.378591 0.040319 -10.961317 -In 2.925 2.92555 3.11685 -2.378591 0.040319 -10.961317 -In 0.0 2.925 3.24771 -2.378591 0.040319 -10.961317 -In 2.925 5.85055 0.51456 -2.378591 0.040319 -10.961317 -P 1.4625 2.92528 4.64478 2.378591 -0.040319 10.961317 -P 4.3875 5.85082 1.91163 2.378591 -0.040319 10.961317 -P 1.4625 5.85027 2.04249 2.378591 -0.040319 10.961317 -P 4.3875 8.77582 5.15934 2.378591 -0.040319 10.961317 -8 -Lattice="5.85 5.8511 0.379548123 0.0 5.85 0.230694199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73539263 stress="569.28869 -0.05255 -43.72631 -0.05255 -52.67279 -3.32989 -43.72631 -3.32989 478.13841" pbc="T T T" -In 0.0 0.0 0.0 1.347071 0.018229 -10.872328 -In 2.925 2.92555 3.11477 1.347071 0.018229 -10.872328 -In 0.0 2.925 3.04035 1.347071 0.018229 -10.872328 -In 2.925 5.85055 0.30512 1.347071 0.018229 -10.872328 -P 1.4625 2.92528 4.54006 -1.347071 -0.018229 10.872328 -P 4.3875 5.85082 1.80483 -1.347071 -0.018229 10.872328 -P 1.4625 5.85027 1.73041 -1.347071 -0.018229 10.872328 -P 4.3875 8.77582 4.84518 -1.347071 -0.018229 10.872328 -8 -Lattice="5.85 5.8511 0.526606897 0.0 5.85 0.347752287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69280383 stress="570.03999 -0.17399 -52.66037 -0.17399 -52.03703 -4.85739 -52.66037 -4.85739 478.86945" pbc="T T T" -In 0.0 0.0 0.0 1.619942 0.02465 -10.889825 -In 2.925 2.92555 3.1883 1.619942 0.02465 -10.889825 -In 0.0 2.925 3.09888 1.619942 0.02465 -10.889825 -In 2.925 5.85055 0.43718 1.619942 0.02465 -10.889825 -P 1.4625 2.92528 4.60609 -1.619942 -0.02465 10.889825 -P 4.3875 5.85082 1.94439 -1.619942 -0.02465 10.889825 -P 1.4625 5.85027 1.85497 -1.619942 -0.02465 10.889825 -P 4.3875 8.77582 5.04327 -1.619942 -0.02465 10.889825 -8 -Lattice="5.85 5.8511 0.098913497 0.0 5.85 0.174342725 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79104996 stress="567.18171 0.21671 22.13892 0.21671 -52.76965 -2.53286 22.13892 -2.53286 477.70087" pbc="T T T" -In 0.0 0.0 0.0 -0.681955 0.01406 -10.847986 -In 2.925 2.92555 2.97446 -0.681955 0.01406 -10.847986 -In 0.0 2.925 3.01217 -0.681955 0.01406 -10.847986 -In 2.925 5.85055 0.13663 -0.681955 0.01406 -10.847986 -P 1.4625 2.92528 4.45581 0.681955 -0.01406 10.847986 -P 4.3875 5.85082 1.58027 0.681955 -0.01406 10.847986 -P 1.4625 5.85027 1.61799 0.681955 -0.01406 10.847986 -P 4.3875 8.77582 4.59244 0.681955 -0.01406 10.847986 -8 -Lattice="5.85 5.8511 0.189713403 0.0 5.85 0.651452216 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07161118 stress="592.91336 1.28913 137.47307 1.28913 -49.88366 -10.11929 137.47307 -10.11929 483.16937" pbc="T T T" -In 0.0 0.0 0.0 -4.228231 0.046877 -11.154803 -In 2.925 2.92555 3.01986 -4.228231 0.046877 -11.154803 -In 0.0 2.925 3.25073 -4.228231 0.046877 -11.154803 -In 2.925 5.85055 0.42058 -4.228231 0.046877 -11.154803 -P 1.4625 2.92528 4.59779 4.228231 -0.046877 11.154803 -P 4.3875 5.85082 1.76765 4.228231 -0.046877 11.154803 -P 1.4625 5.85027 1.99852 4.228231 -0.046877 11.154803 -P 4.3875 8.77582 5.01837 4.228231 -0.046877 11.154803 -8 -Lattice="5.85 5.8511 0.512936458 0.0 5.85 0.151882077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40144347 stress="584.7648 -0.16162 -106.35219 -0.16162 -53.73213 -2.36867 -106.35219 -2.36867 479.16382" pbc="T T T" -In 0.0 0.0 0.0 3.286151 0.012895 -11.021888 -In 2.925 2.92555 3.18147 3.286151 0.012895 -11.021888 -In 0.0 2.925 3.00094 3.286151 0.012895 -11.021888 -In 2.925 5.85055 0.33241 3.286151 0.012895 -11.021888 -P 1.4625 2.92528 4.5537 -3.286151 -0.012895 11.021888 -P 4.3875 5.85082 1.88517 -3.286151 -0.012895 11.021888 -P 1.4625 5.85027 1.70465 -3.286151 -0.012895 11.021888 -P 4.3875 8.77582 4.88611 -3.286151 -0.012895 11.021888 -8 -Lattice="5.85 5.8511 0.025688854 0.0 5.85 0.407928248 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32645301 stress="585.87886 0.89471 112.93546 0.89471 -52.27012 -5.90371 112.93546 -5.90371 480.44614" pbc="T T T" -In 0.0 0.0 0.0 -3.483741 0.027176 -11.048385 -In 2.925 2.92555 2.93784 -3.483741 0.027176 -11.048385 -In 0.0 2.925 3.12896 -3.483741 0.027176 -11.048385 -In 2.925 5.85055 0.21681 -3.483741 0.027176 -11.048385 -P 1.4625 2.92528 4.4959 3.483741 -0.027176 11.048385 -P 4.3875 5.85082 1.58375 3.483741 -0.027176 11.048385 -P 1.4625 5.85027 1.77487 3.483741 -0.027176 11.048385 -P 4.3875 8.77582 4.71271 3.483741 -0.027176 11.048385 -8 -Lattice="5.85 5.8511 0.449868114 0.0 5.85 0.523124849 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75267663 stress="564.94463 0.29216 21.6461 0.29216 -50.29042 -6.97273 21.6461 -6.97273 479.83193" pbc="T T T" -In 0.0 0.0 0.0 -0.66328 0.030979 -10.864852 -In 2.925 2.92555 3.14993 -0.66328 0.030979 -10.864852 -In 0.0 2.925 3.18656 -0.66328 0.030979 -10.864852 -In 2.925 5.85055 0.4865 -0.66328 0.030979 -10.864852 -P 1.4625 2.92528 4.63075 0.66328 -0.030979 10.864852 -P 4.3875 5.85082 1.93068 0.66328 -0.030979 10.864852 -P 1.4625 5.85027 1.96731 0.66328 -0.030979 10.864852 -P 4.3875 8.77582 5.11724 0.66328 -0.030979 10.864852 -8 -Lattice="5.85 5.8511 0.428946126 0.0 5.85 0.273110558 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72489852 stress="569.39198 -0.08958 -45.809 -0.08958 -52.47589 -3.88801 -45.809 -3.88801 478.36473" pbc="T T T" -In 0.0 0.0 0.0 1.410549 0.020774 -10.876469 -In 2.925 2.92555 3.13947 1.410549 0.020774 -10.876469 -In 0.0 2.925 3.06156 1.410549 0.020774 -10.876469 -In 2.925 5.85055 0.35103 1.410549 0.020774 -10.876469 -P 1.4625 2.92528 4.56301 -1.410549 -0.020774 10.876469 -P 4.3875 5.85082 1.85249 -1.410549 -0.020774 10.876469 -P 1.4625 5.85027 1.77457 -1.410549 -0.020774 10.876469 -P 4.3875 8.77582 4.91404 -1.410549 -0.020774 10.876469 -8 -Lattice="5.85 5.8511 0.248819328 0.0 5.85 0.351451113 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75950863 stress="566.99607 0.32157 30.19854 0.32157 -51.8723 -4.80211 30.19854 -4.80211 478.66306" pbc="T T T" -In 0.0 0.0 0.0 -0.928604 0.024233 -10.860456 -In 2.925 2.92555 3.04941 -0.928604 0.024233 -10.860456 -In 0.0 2.925 3.10073 -0.928604 0.024233 -10.860456 -In 2.925 5.85055 0.30014 -0.928604 0.024233 -10.860456 -P 1.4625 2.92528 4.53757 0.928604 -0.024233 10.860456 -P 4.3875 5.85082 1.73698 0.928604 -0.024233 10.860456 -P 1.4625 5.85027 1.78829 0.928604 -0.024233 10.860456 -P 4.3875 8.77582 4.8377 0.928604 -0.024233 10.860456 -8 -Lattice="5.85 5.8511 0.277796918 0.0 5.85 0.576640722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47940182 stress="576.23058 0.80808 88.62234 0.80808 -50.18522 -8.17985 88.62234 -8.17985 481.17762" pbc="T T T" -In 0.0 0.0 0.0 -2.717781 0.036443 -10.98276 -In 2.925 2.92555 3.0639 -2.717781 0.036443 -10.98276 -In 0.0 2.925 3.21332 -2.717781 0.036443 -10.98276 -In 2.925 5.85055 0.42722 -2.717781 0.036443 -10.98276 -P 1.4625 2.92528 4.60111 2.717781 -0.036443 10.98276 -P 4.3875 5.85082 1.81501 2.717781 -0.036443 10.98276 -P 1.4625 5.85027 1.96443 2.717781 -0.036443 10.98276 -P 4.3875 8.77582 5.02833 2.717781 -0.036443 10.98276 -8 -Lattice="5.85 5.8511 0.584376635 0.0 5.85 0.082958722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02259285 stress="602.09729 -0.08248 -148.04404 -0.08248 -54.69291 -1.36415 -148.04404 -1.36415 480.32001" pbc="T T T" -In 0.0 0.0 0.0 4.594534 0.007319 -11.188611 -In 2.925 2.92555 3.21719 4.594534 0.007319 -11.188611 -In 0.0 2.925 2.96648 4.594534 0.007319 -11.188611 -In 2.925 5.85055 0.33367 4.594534 0.007319 -11.188611 -P 1.4625 2.92528 4.55433 -4.594534 -0.007319 11.188611 -P 4.3875 5.85082 1.92152 -4.594534 -0.007319 11.188611 -P 1.4625 5.85027 1.67081 -4.594534 -0.007319 11.188611 -P 4.3875 8.77582 4.888 -4.594534 -0.007319 11.188611 -8 -Lattice="5.85 5.8511 0.3086932 0.0 5.85 0.47599269 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871226 stress="568.5013 0.48286 49.39618 0.48286 -50.90662 -6.43727 49.39618 -6.43727 479.69082" pbc="T T T" -In 0.0 0.0 0.0 -1.515901 0.029462 -10.891728 -In 2.925 2.92555 3.07935 -1.515901 0.029462 -10.891728 -In 0.0 2.925 3.163 -1.515901 0.029462 -10.891728 -In 2.925 5.85055 0.39234 -1.515901 0.029462 -10.891728 -P 1.4625 2.92528 4.58367 1.515901 -0.029462 10.891728 -P 4.3875 5.85082 1.81302 1.515901 -0.029462 10.891728 -P 1.4625 5.85027 1.89667 1.515901 -0.029462 10.891728 -P 4.3875 8.77582 4.97601 1.515901 -0.029462 10.891728 -8 -Lattice="5.85 5.8511 0.407453054 0.0 5.85 0.196981082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6687865 stress="572.50812 -0.09515 -61.85345 -0.09515 -52.97013 -2.91587 -61.85345 -2.91587 478.27283" pbc="T T T" -In 0.0 0.0 0.0 1.906774 0.016137 -10.902498 -In 2.925 2.92555 3.12873 1.906774 0.016137 -10.902498 -In 0.0 2.925 3.02349 1.906774 0.016137 -10.902498 -In 2.925 5.85055 0.30222 1.906774 0.016137 -10.902498 -P 1.4625 2.92528 4.53861 -1.906774 -0.016137 10.902498 -P 4.3875 5.85082 1.81734 -1.906774 -0.016137 10.902498 -P 1.4625 5.85027 1.7121 -1.906774 -0.016137 10.902498 -P 4.3875 8.77582 4.84083 -1.906774 -0.016137 10.902498 -8 -Lattice="5.85 5.8511 0.503698394 0.0 5.85 0.407260459 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75659384 stress="566.42882 -0.0439 -28.41536 -0.0439 -51.4194 -5.51429 -28.41536 -5.51429 479.00903" pbc="T T T" -In 0.0 0.0 0.0 0.872673 0.02676 -10.861727 -In 2.925 2.92555 3.17685 0.872673 0.02676 -10.861727 -In 0.0 2.925 3.12863 0.872673 0.02676 -10.861727 -In 2.925 5.85055 0.45548 0.872673 0.02676 -10.861727 -P 1.4625 2.92528 4.61524 -0.872673 -0.02676 10.861727 -P 4.3875 5.85082 1.94209 -0.872673 -0.02676 10.861727 -P 1.4625 5.85027 1.89387 -0.872673 -0.02676 10.861727 -P 4.3875 8.77582 5.07072 -0.872673 -0.02676 10.861727 -8 -Lattice="5.85 5.8511 0.375935913 0.0 5.85 0.115511045 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59995825 stress="575.95784 -0.03273 -76.55253 -0.03273 -53.37413 -1.76838 -76.55253 -1.76838 478.33419" pbc="T T T" -In 0.0 0.0 0.0 2.362106 0.010121 -10.934407 -In 2.925 2.92555 3.11297 2.362106 0.010121 -10.934407 -In 0.0 2.925 2.98276 2.362106 0.010121 -10.934407 -In 2.925 5.85055 0.24572 2.362106 0.010121 -10.934407 -P 1.4625 2.92528 4.51036 -2.362106 -0.010121 10.934407 -P 4.3875 5.85082 1.77333 -2.362106 -0.010121 10.934407 -P 1.4625 5.85027 1.64312 -2.362106 -0.010121 10.934407 -P 4.3875 8.77582 4.75609 -2.362106 -0.010121 10.934407 -8 -Lattice="5.85 5.8511 0.41109878 0.0 5.85 0.479824408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76113973 stress="565.21327 0.28211 20.27767 0.28211 -50.72798 -6.39394 20.27767 -6.39394 479.48082" pbc="T T T" -In 0.0 0.0 0.0 -0.622097 0.029163 -10.86043 -In 2.925 2.92555 3.13055 -0.622097 0.029163 -10.86043 -In 0.0 2.925 3.16491 -0.622097 0.029163 -10.86043 -In 2.925 5.85055 0.44546 -0.622097 0.029163 -10.86043 -P 1.4625 2.92528 4.61023 0.622097 -0.029163 10.86043 -P 4.3875 5.85082 1.89078 0.622097 -0.029163 10.86043 -P 1.4625 5.85027 1.92514 0.622097 -0.029163 10.86043 -P 4.3875 8.77582 5.05569 0.622097 -0.029163 10.86043 -8 -Lattice="5.85 5.8511 0.080175246 0.0 5.85 0.016744786 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80217784 stress="567.12982 0.13211 -18.5908 0.13211 -52.99602 -0.25168 -18.5908 -0.25168 477.34442" pbc="T T T" -In 0.0 0.0 0.0 0.573369 0.001528 -10.843977 -In 2.925 2.92555 2.96509 0.573369 0.001528 -10.843977 -In 0.0 2.925 2.93337 0.573369 0.001528 -10.843977 -In 2.925 5.85055 0.04846 0.573369 0.001528 -10.843977 -P 1.4625 2.92528 4.41173 -0.573369 -0.001528 10.843977 -P 4.3875 5.85082 1.52682 -0.573369 -0.001528 10.843977 -P 1.4625 5.85027 1.4951 -0.573369 -0.001528 10.843977 -P 4.3875 8.77582 4.46019 -0.573369 -0.001528 10.843977 -8 -Lattice="5.85 5.8511 0.051194925 0.0 5.85 0.478231156 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20186302 stress="590.43992 1.0855 126.42528 1.0855 -51.80962 -7.0469 126.42528 -7.0469 481.29825" pbc="T T T" -In 0.0 0.0 0.0 -3.900599 0.031651 -11.100817 -In 2.925 2.92555 2.9506 -3.900599 0.031651 -11.100817 -In 0.0 2.925 3.16412 -3.900599 0.031651 -11.100817 -In 2.925 5.85055 0.26471 -3.900599 0.031651 -11.100817 -P 1.4625 2.92528 4.51986 3.900599 -0.031651 11.100817 -P 4.3875 5.85082 1.62045 3.900599 -0.031651 11.100817 -P 1.4625 5.85027 1.83397 3.900599 -0.031651 11.100817 -P 4.3875 8.77582 4.78457 3.900599 -0.031651 11.100817 -8 -Lattice="5.85 5.8511 0.14020464 0.0 5.85 0.418686468 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54092515 stress="575.99035 0.68826 82.19506 0.68826 -51.74951 -5.85133 82.19506 -5.85133 479.8163" pbc="T T T" -In 0.0 0.0 0.0 -2.529084 0.027465 -10.955584 -In 2.925 2.92555 2.9951 -2.529084 0.027465 -10.955584 -In 0.0 2.925 3.13434 -2.529084 0.027465 -10.955584 -In 2.925 5.85055 0.27945 -2.529084 0.027465 -10.955584 -P 1.4625 2.92528 4.52722 2.529084 -0.027465 10.955584 -P 4.3875 5.85082 1.67233 2.529084 -0.027465 10.955584 -P 1.4625 5.85027 1.81157 2.529084 -0.027465 10.955584 -P 4.3875 8.77582 4.80667 2.529084 -0.027465 10.955584 -8 -Lattice="5.85 5.8511 0.316838361 0.0 5.85 0.160675092 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73358612 stress="569.8138 -0.00759 -45.84274 -0.00759 -52.94524 -2.3786 -45.84274 -2.3786 477.89265" pbc="T T T" -In 0.0 0.0 0.0 1.413228 0.013426 -10.873992 -In 2.925 2.92555 3.08342 1.413228 0.013426 -10.873992 -In 0.0 2.925 3.00534 1.413228 0.013426 -10.873992 -In 2.925 5.85055 0.23876 1.413228 0.013426 -10.873992 -P 1.4625 2.92528 4.50688 -1.413228 -0.013426 10.873992 -P 4.3875 5.85082 1.7403 -1.413228 -0.013426 10.873992 -P 1.4625 5.85027 1.66222 -1.413228 -0.013426 10.873992 -P 4.3875 8.77582 4.74564 -1.413228 -0.013426 10.873992 -8 -Lattice="5.85 5.8511 0.65765501 0.0 5.85 0.578589838 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74091997 stress="564.57662 -0.02254 -23.43012 -0.02254 -49.68238 -7.76118 -23.43012 -7.76118 480.31448" pbc="T T T" -In 0.0 0.0 0.0 0.715952 0.033771 -10.87114 -In 2.925 2.92555 3.25383 0.715952 0.033771 -10.87114 -In 0.0 2.925 3.21429 0.715952 0.033771 -10.87114 -In 2.925 5.85055 0.61812 0.715952 0.033771 -10.87114 -P 1.4625 2.92528 4.69656 -0.715952 -0.033771 10.87114 -P 4.3875 5.85082 2.10039 -0.715952 -0.033771 10.87114 -P 1.4625 5.85027 2.06086 -0.715952 -0.033771 10.87114 -P 4.3875 8.77582 5.31468 -0.715952 -0.033771 10.87114 -8 -Lattice="5.85 5.8511 0.587277708 0.0 5.85 0.698447528 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69908999 stress="564.33285 0.36291 33.10226 0.36291 -48.15869 -9.62704 33.10226 -9.62704 481.51924" pbc="T T T" -In 0.0 0.0 0.0 -1.00784 0.040712 -10.891676 -In 2.925 2.92555 3.21864 -1.00784 0.040712 -10.891676 -In 0.0 2.925 3.27422 -1.00784 0.040712 -10.891676 -In 2.925 5.85055 0.64286 -1.00784 0.040712 -10.891676 -P 1.4625 2.92528 4.70893 1.00784 -0.040712 10.891676 -P 4.3875 5.85082 2.07757 1.00784 -0.040712 10.891676 -P 1.4625 5.85027 2.13316 1.00784 -0.040712 10.891676 -P 4.3875 8.77582 5.35179 1.00784 -0.040712 10.891676 -8 -Lattice="5.85 5.8511 0.562929455 0.0 5.85 0.38432739 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871417 stress="569.77311 -0.19483 -52.62834 -0.19483 -51.75288 -5.31711 -52.62834 -5.31711 479.09297" pbc="T T T" -In 0.0 0.0 0.0 1.617855 0.026265 -10.891421 -In 2.925 2.92555 3.20646 1.617855 0.026265 -10.891421 -In 0.0 2.925 3.11716 1.617855 0.026265 -10.891421 -In 2.925 5.85055 0.47363 1.617855 0.026265 -10.891421 -P 1.4625 2.92528 4.62431 -1.617855 -0.026265 10.891421 -P 4.3875 5.85082 1.98078 -1.617855 -0.026265 10.891421 -P 1.4625 5.85027 1.89148 -1.617855 -0.026265 10.891421 -P 4.3875 8.77582 5.09794 -1.617855 -0.026265 10.891421 -8 -Lattice="5.85 5.8511 0.404152599 0.0 5.85 0.340715611 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7810821 stress="566.16209 0.03113 -18.65669 0.03113 -51.90154 -4.6732 -18.65669 -4.6732 478.52809" pbc="T T T" -In 0.0 0.0 0.0 0.573729 0.02389 -10.850968 -In 2.925 2.92555 3.12708 0.573729 0.02389 -10.850968 -In 0.0 2.925 3.09536 0.573729 0.02389 -10.850968 -In 2.925 5.85055 0.37243 0.573729 0.02389 -10.850968 -P 1.4625 2.92528 4.57372 -0.573729 -0.02389 10.850968 -P 4.3875 5.85082 1.85079 -0.573729 -0.02389 10.850968 -P 1.4625 5.85027 1.81907 -0.573729 -0.02389 10.850968 -P 4.3875 8.77582 4.94615 -0.573729 -0.02389 10.850968 -8 -Lattice="5.85 5.8511 0.080466137 0.0 5.85 0.643512548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74322493 stress="607.79094 1.63864 167.70632 1.63864 -50.5079 -10.50842 167.70632 -10.50842 484.091" pbc="T T T" -In 0.0 0.0 0.0 -5.184602 0.049673 -11.291644 -In 2.925 2.92555 2.96523 -5.184602 0.049673 -11.291644 -In 0.0 2.925 3.24676 -5.184602 0.049673 -11.291644 -In 2.925 5.85055 0.36199 -5.184602 0.049673 -11.291644 -P 1.4625 2.92528 4.56849 5.184602 -0.049673 11.291644 -P 4.3875 5.85082 1.68373 5.184602 -0.049673 11.291644 -P 1.4625 5.85027 1.96525 5.184602 -0.049673 11.291644 -P 4.3875 8.77582 4.93048 5.184602 -0.049673 11.291644 -8 -Lattice="5.85 5.8511 0.485252691 0.0 5.85 0.080289752 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29871267 stress="589.5882 -0.03616 -119.35227 -0.03616 -54.11647 -1.28687 -119.35227 -1.28687 479.4192" pbc="T T T" -In 0.0 0.0 0.0 3.69253 0.007264 -11.068271 -In 2.925 2.92555 3.16763 3.69253 0.007264 -11.068271 -In 0.0 2.925 2.96514 3.69253 0.007264 -11.068271 -In 2.925 5.85055 0.28277 3.69253 0.007264 -11.068271 -P 1.4625 2.92528 4.52889 -3.69253 -0.007264 11.068271 -P 4.3875 5.85082 1.84651 -3.69253 -0.007264 11.068271 -P 1.4625 5.85027 1.64403 -3.69253 -0.007264 11.068271 -P 4.3875 8.77582 4.81166 -3.69253 -0.007264 11.068271 -8 -Lattice="5.85 5.8511 0.087148714 0.0 5.85 0.528847523 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15325866 stress="591.72278 1.17462 130.95729 1.17462 -51.33057 -7.90182 130.95729 -7.90182 481.84508" pbc="T T T" -In 0.0 0.0 0.0 -4.038208 0.035663 -11.121111 -In 2.925 2.92555 2.96857 -4.038208 0.035663 -11.121111 -In 0.0 2.925 3.18942 -4.038208 0.035663 -11.121111 -In 2.925 5.85055 0.308 -4.038208 0.035663 -11.121111 -P 1.4625 2.92528 4.5415 4.038208 -0.035663 11.121111 -P 4.3875 5.85082 1.66007 4.038208 -0.035663 11.121111 -P 1.4625 5.85027 1.88092 4.038208 -0.035663 11.121111 -P 4.3875 8.77582 4.8495 4.038208 -0.035663 11.121111 -8 -Lattice="5.85 5.8511 0.320752064 0.0 5.85 0.548180883 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60290278 stress="571.21843 0.62953 67.33458 0.62953 -50.2916 -7.55334 67.33458 -7.55334 480.52924" pbc="T T T" -In 0.0 0.0 0.0 -2.063995 0.033539 -10.929652 -In 2.925 2.92555 3.08538 -2.063995 0.033539 -10.929652 -In 0.0 2.925 3.19909 -2.063995 0.033539 -10.929652 -In 2.925 5.85055 0.43447 -2.063995 0.033539 -10.929652 -P 1.4625 2.92528 4.60473 2.063995 -0.033539 10.929652 -P 4.3875 5.85082 1.84011 2.063995 -0.033539 10.929652 -P 1.4625 5.85027 1.95382 2.063995 -0.033539 10.929652 -P 4.3875 8.77582 5.0392 2.063995 -0.033539 10.929652 -8 -Lattice="5.85 5.8511 0.452884712 0.0 5.85 0.238954295 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66078818 stress="572.57101 -0.14199 -62.90391 -0.14199 -52.80007 -3.48952 -62.90391 -3.48952 478.46183" pbc="T T T" -In 0.0 0.0 0.0 1.938413 0.01889 -10.9054 -In 2.925 2.92555 3.15144 1.938413 0.01889 -10.9054 -In 0.0 2.925 3.04448 1.938413 0.01889 -10.9054 -In 2.925 5.85055 0.34592 1.938413 0.01889 -10.9054 -P 1.4625 2.92528 4.56046 -1.938413 -0.01889 10.9054 -P 4.3875 5.85082 1.8619 -1.938413 -0.01889 10.9054 -P 1.4625 5.85027 1.75494 -1.938413 -0.01889 10.9054 -P 4.3875 8.77582 4.90638 -1.938413 -0.01889 10.9054 -8 -Lattice="5.85 5.8511 0.697259172 0.0 5.85 0.561306265 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7053415 stress="566.43122 -0.14496 -40.26547 -0.14496 -49.95317 -7.58591 -40.26547 -7.58591 480.28593" pbc="T T T" -In 0.0 0.0 0.0 1.231734 0.033482 -10.886025 -In 2.925 2.92555 3.27363 1.231734 0.033482 -10.886025 -In 0.0 2.925 3.20565 1.231734 0.033482 -10.886025 -In 2.925 5.85055 0.62928 1.231734 0.033482 -10.886025 -P 1.4625 2.92528 4.70214 -1.231734 -0.033482 10.886025 -P 4.3875 5.85082 2.12577 -1.231734 -0.033482 10.886025 -P 1.4625 5.85027 2.05779 -1.231734 -0.033482 10.886025 -P 4.3875 8.77582 5.33142 -1.231734 -0.033482 10.886025 -8 -Lattice="5.85 5.8511 0.672746573 0.0 5.85 0.64858814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74623602 stress="563.15731 0.09151 -7.18455 0.09151 -48.77847 -8.76258 -7.18455 -8.76258 480.90922" pbc="T T T" -In 0.0 0.0 0.0 0.218714 0.037105 -10.870602 -In 2.925 2.92555 3.26137 0.218714 0.037105 -10.870602 -In 0.0 2.925 3.24929 0.218714 0.037105 -10.870602 -In 2.925 5.85055 0.66067 0.218714 0.037105 -10.870602 -P 1.4625 2.92528 4.71783 -0.218714 -0.037105 10.870602 -P 4.3875 5.85082 2.12921 -0.218714 -0.037105 10.870602 -P 1.4625 5.85027 2.11713 -0.218714 -0.037105 10.870602 -P 4.3875 8.77582 5.3785 -0.218714 -0.037105 10.870602 -8 -Lattice="5.85 5.8511 0.560065615 0.0 5.85 0.100282823 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14838807 stress="596.35579 -0.10872 -135.65525 -0.10872 -54.40315 -1.62363 -135.65525 -1.62363 479.94085" pbc="T T T" -In 0.0 0.0 0.0 4.203598 0.008765 -11.13367 -In 2.925 2.92555 3.20503 4.203598 0.008765 -11.13367 -In 0.0 2.925 2.97514 4.203598 0.008765 -11.13367 -In 2.925 5.85055 0.33017 4.203598 0.008765 -11.13367 -P 1.4625 2.92528 4.55259 -4.203598 -0.008765 11.13367 -P 4.3875 5.85082 1.90762 -4.203598 -0.008765 11.13367 -P 1.4625 5.85027 1.67773 -4.203598 -0.008765 11.13367 -P 4.3875 8.77582 4.88276 -4.203598 -0.008765 11.13367 -8 -Lattice="5.85 5.8511 0.172247152 0.0 5.85 0.400243375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62371537 stress="572.49752 0.57643 67.23014 0.57643 -51.75159 -5.53106 67.23014 -5.53106 479.42076" pbc="T T T" -In 0.0 0.0 0.0 -2.067674 0.026488 -10.919724 -In 2.925 2.92555 3.01112 -2.067674 0.026488 -10.919724 -In 0.0 2.925 3.12512 -2.067674 0.026488 -10.919724 -In 2.925 5.85055 0.28625 -2.067674 0.026488 -10.919724 -P 1.4625 2.92528 4.53062 2.067674 -0.026488 10.919724 -P 4.3875 5.85082 1.69175 2.067674 -0.026488 10.919724 -P 1.4625 5.85027 1.80574 2.067674 -0.026488 10.919724 -P 4.3875 8.77582 4.81687 2.067674 -0.026488 10.919724 -8 -Lattice="5.85 5.8511 0.265191747 0.0 5.85 0.056715205 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67834085 stress="572.58488 0.0711 -61.21456 0.0711 -53.27597 -0.86662 -61.21456 -0.86662 477.91422" pbc="T T T" -In 0.0 0.0 0.0 1.88835 0.005151 -10.899804 -In 2.925 2.92555 3.0576 1.88835 0.005151 -10.899804 -In 0.0 2.925 2.95336 1.88835 0.005151 -10.899804 -In 2.925 5.85055 0.16095 1.88835 0.005151 -10.899804 -P 1.4625 2.92528 4.46798 -1.88835 -0.005151 10.899804 -P 4.3875 5.85082 1.67557 -1.88835 -0.005151 10.899804 -P 1.4625 5.85027 1.57133 -1.88835 -0.005151 10.899804 -P 4.3875 8.77582 4.62893 -1.88835 -0.005151 10.899804 -8 -Lattice="5.85 5.8511 0.453611915 0.0 5.85 0.194013495 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59660671 stress="575.76745 -0.14207 -76.34975 -0.14207 -53.14647 -2.91015 -76.34975 -2.91015 478.54726" pbc="T T T" -In 0.0 0.0 0.0 2.354756 0.01598 -10.934702 -In 2.925 2.92555 3.15181 2.354756 0.01598 -10.934702 -In 0.0 2.925 3.02201 2.354756 0.01598 -10.934702 -In 2.925 5.85055 0.32381 2.354756 0.01598 -10.934702 -P 1.4625 2.92528 4.54941 -2.354756 -0.01598 10.934702 -P 4.3875 5.85082 1.85121 -2.354756 -0.01598 10.934702 -P 1.4625 5.85027 1.72141 -2.354756 -0.01598 10.934702 -P 4.3875 8.77582 4.87322 -2.354756 -0.01598 10.934702 -8 -Lattice="5.85 5.8511 0.099554967 0.0 5.85 0.214615534 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76451397 stress="568.10502 0.27975 33.79208 0.27975 -52.67837 -3.08466 33.79208 -3.08466 477.96173" pbc="T T T" -In 0.0 0.0 0.0 -1.040799 0.0168 -10.859461 -In 2.925 2.92555 2.97478 -1.040799 0.0168 -10.859461 -In 0.0 2.925 3.03231 -1.040799 0.0168 -10.859461 -In 2.925 5.85055 0.15709 -1.040799 0.0168 -10.859461 -P 1.4625 2.92528 4.46604 1.040799 -0.0168 10.859461 -P 4.3875 5.85082 1.59082 1.040799 -0.0168 10.859461 -P 1.4625 5.85027 1.64835 1.040799 -0.0168 10.859461 -P 4.3875 8.77582 4.62313 1.040799 -0.0168 10.859461 -8 -Lattice="5.85 5.8511 0.271438452 0.0 5.85 0.677922768 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21818192 stress="585.87976 1.10794 121.10914 1.10794 -49.27189 -10.31347 121.10914 -10.31347 482.93243" pbc="T T T" -In 0.0 0.0 0.0 -3.713428 0.047266 -11.093394 -In 2.925 2.92555 3.06072 -3.713428 0.047266 -11.093394 -In 0.0 2.925 3.26396 -3.713428 0.047266 -11.093394 -In 2.925 5.85055 0.47468 -3.713428 0.047266 -11.093394 -P 1.4625 2.92528 4.62484 3.713428 -0.047266 11.093394 -P 4.3875 5.85082 1.83556 3.713428 -0.047266 11.093394 -P 1.4625 5.85027 2.0388 3.713428 -0.047266 11.093394 -P 4.3875 8.77582 5.09952 3.713428 -0.047266 11.093394 -8 -Lattice="5.85 5.8511 0.558078578 0.0 5.85 0.548878758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7652206 stress="563.98376 0.12275 -2.73014 0.12275 -49.98466 -7.30265 -2.73014 -7.30265 479.98906" pbc="T T T" -In 0.0 0.0 0.0 0.083198 0.032007 -10.860017 -In 2.925 2.92555 3.20404 0.083198 0.032007 -10.860017 -In 0.0 2.925 3.19944 0.083198 0.032007 -10.860017 -In 2.925 5.85055 0.55348 0.083198 0.032007 -10.860017 -P 1.4625 2.92528 4.66424 -0.083198 -0.032007 10.860017 -P 4.3875 5.85082 2.01828 -0.083198 -0.032007 10.860017 -P 1.4625 5.85027 2.01368 -0.083198 -0.032007 10.860017 -P 4.3875 8.77582 5.21772 -0.083198 -0.032007 10.860017 -8 -Lattice="5.85 5.8511 0.048620751 0.0 5.85 0.267495086 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65141935 stress="572.73967 0.45597 64.39038 0.45597 -52.67132 -3.82825 64.39038 -3.82825 478.61683" pbc="T T T" -In 0.0 0.0 0.0 -1.983728 0.019941 -10.909092 -In 2.925 2.92555 2.94931 -1.983728 0.019941 -10.909092 -In 0.0 2.925 3.05875 -1.983728 0.019941 -10.909092 -In 2.925 5.85055 0.15806 -1.983728 0.019941 -10.909092 -P 1.4625 2.92528 4.46653 1.983728 -0.019941 10.909092 -P 4.3875 5.85082 1.56584 1.983728 -0.019941 10.909092 -P 1.4625 5.85027 1.67528 1.983728 -0.019941 10.909092 -P 4.3875 8.77582 4.62459 1.983728 -0.019941 10.909092 -8 -Lattice="5.85 5.8511 0.325231814 0.0 5.85 0.096616913 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64954351 stress="573.79624 0.01104 -67.15716 0.01104 -53.29226 -1.4725 -67.15716 -1.4725 478.09344" pbc="T T T" -In 0.0 0.0 0.0 2.071795 0.008558 -10.912399 -In 2.925 2.92555 3.08762 2.071795 0.008558 -10.912399 -In 0.0 2.925 2.97331 2.071795 0.008558 -10.912399 -In 2.925 5.85055 0.21092 2.071795 0.008558 -10.912399 -P 1.4625 2.92528 4.49296 -2.071795 -0.008558 10.912399 -P 4.3875 5.85082 1.73058 -2.071795 -0.008558 10.912399 -P 1.4625 5.85027 1.61627 -2.071795 -0.008558 10.912399 -P 4.3875 8.77582 4.70389 -2.071795 -0.008558 10.912399 -8 -Lattice="5.85 5.8511 0.576752447 0.0 5.85 0.283419672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53017605 stress="578.08026 -0.30054 -86.40337 -0.30054 -52.83387 -4.16442 -86.40337 -4.16442 479.12947" pbc="T T T" -In 0.0 0.0 0.0 2.663856 0.021617 -10.962299 -In 2.925 2.92555 3.21338 2.663856 0.021617 -10.962299 -In 0.0 2.925 3.06671 2.663856 0.021617 -10.962299 -In 2.925 5.85055 0.43009 2.663856 0.021617 -10.962299 -P 1.4625 2.92528 4.60254 -2.663856 -0.021617 10.962299 -P 4.3875 5.85082 1.96592 -2.663856 -0.021617 10.962299 -P 1.4625 5.85027 1.81925 -2.663856 -0.021617 10.962299 -P 4.3875 8.77582 5.03263 -2.663856 -0.021617 10.962299 -8 -Lattice="5.85 5.8511 0.073894866 0.0 5.85 0.194397272 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76206564 stress="568.3486 0.27486 35.38317 0.27486 -52.76797 -2.8166 35.38317 -2.8166 477.89116" pbc="T T T" -In 0.0 0.0 0.0 -1.090051 0.015429 -10.860786 -In 2.925 2.92555 2.96195 -1.090051 0.015429 -10.860786 -In 0.0 2.925 3.0222 -1.090051 0.015429 -10.860786 -In 2.925 5.85055 0.13415 -1.090051 0.015429 -10.860786 -P 1.4625 2.92528 4.45457 1.090051 -0.015429 10.860786 -P 4.3875 5.85082 1.56652 1.090051 -0.015429 10.860786 -P 1.4625 5.85027 1.62677 1.090051 -0.015429 10.860786 -P 4.3875 8.77582 4.58872 1.090051 -0.015429 10.860786 -8 -Lattice="5.85 5.8511 0.128645788 0.0 5.85 0.541505007 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.22903582 stress="588.07348 1.1036 122.41485 1.1036 -51.04695 -8.00548 122.41485 -8.00548 481.71378" pbc="T T T" -In 0.0 0.0 0.0 -3.769805 0.036139 -11.088885 -In 2.925 2.92555 2.98932 -3.769805 0.036139 -11.088885 -In 0.0 2.925 3.19575 -3.769805 0.036139 -11.088885 -In 2.925 5.85055 0.33508 -3.769805 0.036139 -11.088885 -P 1.4625 2.92528 4.55504 3.769805 -0.036139 11.088885 -P 4.3875 5.85082 1.69436 3.769805 -0.036139 11.088885 -P 1.4625 5.85027 1.90079 3.769805 -0.036139 11.088885 -P 4.3875 8.77582 4.89011 3.769805 -0.036139 11.088885 -8 -Lattice="5.85 5.8511 0.303760378 0.0 5.85 0.049341351 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61183888 stress="575.56122 0.06902 -74.76138 0.06902 -53.44016 -0.76234 -74.76138 -0.76234 478.19199" pbc="T T T" -In 0.0 0.0 0.0 2.307149 0.004585 -10.929754 -In 2.925 2.92555 3.07688 2.307149 0.004585 -10.929754 -In 0.0 2.925 2.94967 2.307149 0.004585 -10.929754 -In 2.925 5.85055 0.17655 2.307149 0.004585 -10.929754 -P 1.4625 2.92528 4.47578 -2.307149 -0.004585 10.929754 -P 4.3875 5.85082 1.70266 -2.307149 -0.004585 10.929754 -P 1.4625 5.85027 1.57545 -2.307149 -0.004585 10.929754 -P 4.3875 8.77582 4.65233 -2.307149 -0.004585 10.929754 -8 -Lattice="5.85 5.8511 0.076391176 0.0 5.85 0.163500557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78582688 stress="567.47272 0.22375 25.56478 0.22375 -52.81403 -2.38702 25.56478 -2.38702 477.6865" pbc="T T T" -In 0.0 0.0 0.0 -0.787629 0.013261 -10.850429 -In 2.925 2.92555 2.9632 -0.787629 0.013261 -10.850429 -In 0.0 2.925 3.00675 -0.787629 0.013261 -10.850429 -In 2.925 5.85055 0.11995 -0.787629 0.013261 -10.850429 -P 1.4625 2.92528 4.44747 0.787629 -0.013261 10.850429 -P 4.3875 5.85082 1.56067 0.787629 -0.013261 10.850429 -P 1.4625 5.85027 1.60422 0.787629 -0.013261 10.850429 -P 4.3875 8.77582 4.56742 0.787629 -0.013261 10.850429 -8 -Lattice="5.85 5.8511 0.269799906 0.0 5.85 0.633719691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33189416 stress="581.71866 0.98641 108.2049 0.98641 -49.70675 -9.35064 108.2049 -9.35064 482.16993" pbc="T T T" -In 0.0 0.0 0.0 -3.318057 0.042202 -11.045658 -In 2.925 2.92555 3.0599 -3.318057 0.042202 -11.045658 -In 0.0 2.925 3.24186 -3.318057 0.042202 -11.045658 -In 2.925 5.85055 0.45176 -3.318057 0.042202 -11.045658 -P 1.4625 2.92528 4.61338 3.318057 -0.042202 11.045658 -P 4.3875 5.85082 1.82328 3.318057 -0.042202 11.045658 -P 1.4625 5.85027 2.00524 3.318057 -0.042202 11.045658 -P 4.3875 8.77582 5.06514 3.318057 -0.042202 11.045658 -8 -Lattice="5.85 5.8511 0.056626194 0.0 5.85 0.121886093 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79850544 stress="567.08922 0.1868 19.14284 0.1868 -52.88544 -1.79856 19.14284 -1.79856 477.51628" pbc="T T T" -In 0.0 0.0 0.0 -0.589906 0.010104 -10.845043 -In 2.925 2.92555 2.95331 -0.589906 0.010104 -10.845043 -In 0.0 2.925 2.98594 -0.589906 0.010104 -10.845043 -In 2.925 5.85055 0.08926 -0.589906 0.010104 -10.845043 -P 1.4625 2.92528 4.43213 0.589906 -0.010104 10.845043 -P 4.3875 5.85082 1.53544 0.589906 -0.010104 10.845043 -P 1.4625 5.85027 1.56807 0.589906 -0.010104 10.845043 -P 4.3875 8.77582 4.52138 0.589906 -0.010104 10.845043 -8 -Lattice="5.85 5.8511 0.044324314 0.0 5.85 0.087229672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80748435 stress="566.7995 0.16115 12.58118 0.16115 -52.91851 -1.29562 12.58118 -1.29562 477.40582" pbc="T T T" -In 0.0 0.0 0.0 -0.387821 0.007384 -10.841226 -In 2.925 2.92555 2.94716 -0.387821 0.007384 -10.841226 -In 0.0 2.925 2.96861 -0.387821 0.007384 -10.841226 -In 2.925 5.85055 0.06578 -0.387821 0.007384 -10.841226 -P 1.4625 2.92528 4.42039 0.387821 -0.007384 10.841226 -P 4.3875 5.85082 1.51755 0.387821 -0.007384 10.841226 -P 1.4625 5.85027 1.539 0.387821 -0.007384 10.841226 -P 4.3875 8.77582 4.48617 0.387821 -0.007384 10.841226 -8 -Lattice="5.85 5.8511 0.171255592 0.0 5.85 0.336490792 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70876476 stress="569.44746 0.4236 48.63299 0.4236 -52.09013 -4.65838 48.63299 -4.65838 478.75357" pbc="T T T" -In 0.0 0.0 0.0 -1.496254 0.023579 -10.882872 -In 2.925 2.92555 3.01063 -1.496254 0.023579 -10.882872 -In 0.0 2.925 3.09325 -1.496254 0.023579 -10.882872 -In 2.925 5.85055 0.25387 -1.496254 0.023579 -10.882872 -P 1.4625 2.92528 4.51444 1.496254 -0.023579 10.882872 -P 4.3875 5.85082 1.67506 1.496254 -0.023579 10.882872 -P 1.4625 5.85027 1.75768 1.496254 -0.023579 10.882872 -P 4.3875 8.77582 4.76831 1.496254 -0.023579 10.882872 -8 -Lattice="5.85 5.8511 0.222329751 0.0 5.85 0.697075936 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02219921 stress="594.1718 1.32806 141.60683 1.32806 -49.29198 -11.02165 141.60683 -11.02165 483.71739" pbc="T T T" -In 0.0 0.0 0.0 -4.351288 0.051505 -11.17484 -In 2.925 2.92555 3.03616 -4.351288 0.051505 -11.17484 -In 0.0 2.925 3.27354 -4.351288 0.051505 -11.17484 -In 2.925 5.85055 0.4597 -4.351288 0.051505 -11.17484 -P 1.4625 2.92528 4.61735 4.351288 -0.051505 11.17484 -P 4.3875 5.85082 1.80352 4.351288 -0.051505 11.17484 -P 1.4625 5.85027 2.04089 4.351288 -0.051505 11.17484 -P 4.3875 8.77582 5.07705 4.351288 -0.051505 11.17484 -8 -Lattice="5.85 5.8511 0.19654896 0.0 5.85 0.625406951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17025857 stress="589.05762 1.18073 127.53094 1.18073 -50.08626 -9.49505 127.53094 -9.49505 482.62579" pbc="T T T" -In 0.0 0.0 0.0 -3.920442 0.043466 -11.113586 -In 2.925 2.92555 3.02327 -3.920442 0.043466 -11.113586 -In 0.0 2.925 3.2377 -3.920442 0.043466 -11.113586 -In 2.925 5.85055 0.41098 -3.920442 0.043466 -11.113586 -P 1.4625 2.92528 4.59299 3.920442 -0.043466 11.113586 -P 4.3875 5.85082 1.76626 3.920442 -0.043466 11.113586 -P 1.4625 5.85027 1.98069 3.920442 -0.043466 11.113586 -P 4.3875 8.77582 5.00397 3.920442 -0.043466 11.113586 diff --git a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz deleted file mode 100644 index bbca91c6c6..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz +++ /dev/null @@ -1,1630 +0,0 @@ -8 -Lattice="5.913413789 0.0 0.0 0.0 5.921112506 0.0 0.0 0.0 5.721529032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70258669 stress="-12.56811 0.0 0.0 0.0 -13.21061 0.0 0.0 0.0 0.85726" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95671 0.0 2.86076 -0.0 0.0 -0.0 -In 0.0 2.96056 2.86076 -0.0 0.0 0.0 -In 2.95671 2.96056 0.0 0.0 -0.0 -0.0 -P 1.47835 1.48028 4.29115 -0.0 0.0 -0.0 -P 4.43506 1.48028 1.43038 0.0 -0.0 0.0 -P 1.47835 4.44083 1.43038 -0.0 -0.0 -0.0 -P 4.43506 4.44083 4.29115 0.0 -0.0 -0.0 -8 -Lattice="5.873036886 0.0 0.0 0.0 6.522549482 0.0 0.0 0.0 5.989474014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.67775132 stress="-55.81148 0.0 0.0 0.0 -107.45906 0.0 0.0 0.0 -62.24707" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.93652 0.0 2.99474 -0.0 -0.0 -0.0 -In 0.0 3.26127 2.99474 -0.0 -0.0 -0.0 -In 2.93652 3.26127 0.0 0.0 -0.0 0.0 -P 1.46826 1.63064 4.49211 0.0 0.0 -0.0 -P 4.40478 1.63064 1.49737 -0.0 -0.0 -0.0 -P 1.46826 4.89191 1.49737 0.0 0.0 -0.0 -P 4.40478 4.89191 4.49211 -0.0 -0.0 -0.0 -8 -Lattice="6.036773742 0.0 0.0 0.0 6.270512802 0.0 0.0 0.0 6.025262486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92256116 stress="-66.75905 0.0 0.0 0.0 -84.88025 0.0 0.0 0.0 -66.01165" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.01839 0.0 3.01263 -0.0 -0.0 0.0 -In 0.0 3.13526 3.01263 0.0 -0.0 -0.0 -In 3.01839 3.13526 0.0 0.0 0.0 0.0 -P 1.50919 1.56763 4.51895 -0.0 0.0 0.0 -P 4.52758 1.56763 1.50632 0.0 -0.0 -0.0 -P 1.50919 4.70288 1.50632 0.0 -0.0 -0.0 -P 4.52758 4.70288 4.51895 0.0 0.0 -0.0 -8 -Lattice="6.125327276 0.0 0.0 0.0 5.935444294 0.0 0.0 0.0 5.985141883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35404444 stress="-62.68012 0.0 0.0 0.0 -47.9948 0.0 0.0 0.0 -51.58387" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.06266 0.0 2.99257 -0.0 0.0 -0.0 -In 0.0 2.96772 2.99257 0.0 0.0 0.0 -In 3.06266 2.96772 0.0 0.0 0.0 0.0 -P 1.53133 1.48386 4.48886 0.0 -0.0 -0.0 -P 4.594 1.48386 1.49629 0.0 -0.0 -0.0 -P 1.53133 4.45158 1.49629 -0.0 -0.0 -0.0 -P 4.594 4.45158 4.48886 0.0 -0.0 -0.0 -8 -Lattice="5.124364488 0.0 0.0 0.0 6.505443418 0.0 0.0 0.0 6.097179703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.97890348 stress="14.75373 0.0 0.0 0.0 -74.90531 0.0 0.0 0.0 -23.89577" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.56218 0.0 3.04859 -0.0 0.0 -0.0 -In 0.0 3.25272 3.04859 0.0 0.0 -0.0 -In 2.56218 3.25272 0.0 -0.0 0.0 -0.0 -P 1.28109 1.62636 4.57288 0.0 0.0 0.0 -P 3.84327 1.62636 1.52429 0.0 -0.0 0.0 -P 1.28109 4.87908 1.52429 -0.0 -0.0 0.0 -P 3.84327 4.87908 4.57288 0.0 -0.0 0.0 -8 -Lattice="5.957552546 0.0 0.0 0.0 6.484341686 0.0 0.0 0.0 5.244959849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10663521 stress="-11.81901 0.0 0.0 0.0 -73.6834 0.0 0.0 0.0 15.7436" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.97878 0.0 2.62248 -0.0 -0.0 -0.0 -In 0.0 3.24217 2.62248 0.0 -0.0 0.0 -In 2.97878 3.24217 0.0 0.0 0.0 -0.0 -P 1.48939 1.62109 3.93372 0.0 -0.0 -0.0 -P 4.46816 1.62109 1.31124 -0.0 0.0 -0.0 -P 1.48939 4.86326 1.31124 0.0 0.0 0.0 -P 4.46816 4.86326 3.93372 0.0 0.0 -0.0 -8 -Lattice="5.129464981 0.0 0.0 0.0 5.504401928 0.0 0.0 0.0 5.912654197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06560865 stress="188.69803 0.0 0.0 0.0 183.78536 0.0 0.0 0.0 143.06495" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56473 0.0 2.95633 -0.0 -0.0 -0.0 -In 0.0 2.7522 2.95633 0.0 0.0 0.0 -In 2.56473 2.7522 0.0 0.0 0.0 -0.0 -P 1.28237 1.3761 4.43449 0.0 -0.0 -0.0 -P 3.8471 1.3761 1.47816 -0.0 -0.0 0.0 -P 1.28237 4.1283 1.47816 0.0 -0.0 -0.0 -P 3.8471 4.1283 4.43449 0.0 -0.0 -0.0 -8 -Lattice="5.888204159 0.0 0.0 0.0 5.770979996 0.0 0.0 0.0 6.230431403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44489458 stress="-34.04365 0.0 0.0 0.0 -27.10478 0.0 0.0 0.0 -63.84672" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.9441 0.0 3.11522 -0.0 -0.0 0.0 -In 0.0 2.88549 3.11522 0.0 0.0 -0.0 -In 2.9441 2.88549 0.0 0.0 -0.0 0.0 -P 1.47205 1.44274 4.67282 -0.0 0.0 -0.0 -P 4.41615 1.44274 1.55761 -0.0 0.0 0.0 -P 1.47205 4.32823 1.55761 -0.0 0.0 0.0 -P 4.41615 4.32823 4.67282 -0.0 0.0 -0.0 -8 -Lattice="5.622517836 0.0 0.0 0.0 6.388419913 0.0 0.0 0.0 5.962949588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.22591978 stress="-22.91112 0.0 0.0 0.0 -81.97858 0.0 0.0 0.0 -41.05432" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.81126 0.0 2.98147 0.0 0.0 0.0 -In 0.0 3.19421 2.98147 0.0 -0.0 -0.0 -In 2.81126 3.19421 0.0 -0.0 -0.0 -0.0 -P 1.40563 1.5971 4.47221 -0.0 -0.0 0.0 -P 4.21689 1.5971 1.49074 0.0 0.0 -0.0 -P 1.40563 4.79131 1.49074 0.0 0.0 -0.0 -P 4.21689 4.79131 4.47221 -0.0 0.0 0.0 -8 -Lattice="5.708639918 0.0 0.0 0.0 5.87609993 0.0 0.0 0.0 5.846121769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71102348 stress="14.03248 0.0 0.0 0.0 2.09269 0.0 0.0 0.0 4.52497" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.85432 0.0 2.92306 -0.0 0.0 0.0 -In 0.0 2.93805 2.92306 -0.0 0.0 -0.0 -In 2.85432 2.93805 0.0 0.0 -0.0 0.0 -P 1.42716 1.46902 4.38459 -0.0 0.0 -0.0 -P 4.28148 1.46902 1.46153 0.0 -0.0 0.0 -P 1.42716 4.40707 1.46153 0.0 0.0 0.0 -P 4.28148 4.40707 4.38459 -0.0 -0.0 -0.0 -8 -Lattice="5.241502022 0.0 0.0 0.0 6.043500934 0.0 0.0 0.0 5.614393763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9483308 stress="114.04285 0.0 0.0 0.0 58.30463 0.0 0.0 0.0 103.11388" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.62075 0.0 2.8072 -0.0 -0.0 -0.0 -In 0.0 3.02175 2.8072 -0.0 -0.0 0.0 -In 2.62075 3.02175 0.0 -0.0 -0.0 -0.0 -P 1.31038 1.51088 4.2108 0.0 0.0 0.0 -P 3.93113 1.51088 1.4036 0.0 -0.0 -0.0 -P 1.31038 4.53263 1.4036 0.0 0.0 -0.0 -P 3.93113 4.53263 4.2108 -0.0 -0.0 -0.0 -8 -Lattice="6.346633318 0.0 0.0 0.0 5.195710149 0.0 0.0 0.0 5.746818239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13417254 stress="-26.92755 0.0 0.0 0.0 59.89066 0.0 0.0 0.0 43.76304" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.17332 0.0 2.87341 0.0 0.0 -0.0 -In 0.0 2.59786 2.87341 -0.0 -0.0 0.0 -In 3.17332 2.59786 0.0 -0.0 -0.0 0.0 -P 1.58666 1.29893 4.31011 -0.0 -0.0 -0.0 -P 4.75997 1.29893 1.4367 0.0 -0.0 -0.0 -P 1.58666 3.89678 1.4367 0.0 -0.0 -0.0 -P 4.75997 3.89678 4.31011 0.0 0.0 -0.0 -8 -Lattice="5.504656555 0.0 0.0 0.0 5.668809163 0.0 0.0 0.0 5.215834487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.6664979 stress="217.3519 0.0 0.0 0.0 204.28875 0.0 0.0 0.0 224.59565" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.75233 0.0 2.60792 0.0 -0.0 -0.0 -In 0.0 2.8344 2.60792 -0.0 0.0 0.0 -In 2.75233 2.8344 0.0 0.0 -0.0 -0.0 -P 1.37616 1.4172 3.91188 0.0 -0.0 -0.0 -P 4.12849 1.4172 1.30396 -0.0 -0.0 -0.0 -P 1.37616 4.25161 1.30396 0.0 -0.0 -0.0 -P 4.12849 4.25161 3.91188 -0.0 -0.0 0.0 -8 -Lattice="5.54529279 0.0 0.0 0.0 5.667630162 0.0 0.0 0.0 5.884011432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.46259083 stress="66.82023 0.0 0.0 0.0 59.91174 0.0 0.0 0.0 41.8166" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.77265 0.0 2.94201 0.0 -0.0 0.0 -In 0.0 2.83382 2.94201 -0.0 -0.0 0.0 -In 2.77265 2.83382 0.0 0.0 -0.0 0.0 -P 1.38632 1.41691 4.41301 -0.0 -0.0 -0.0 -P 4.15897 1.41691 1.471 -0.0 0.0 0.0 -P 1.38632 4.25072 1.471 -0.0 0.0 -0.0 -P 4.15897 4.25072 4.41301 -0.0 0.0 0.0 -8 -Lattice="6.374737856 0.0 0.0 0.0 5.74542791 0.0 0.0 0.0 5.166804985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07805907 stress="-29.77479 0.0 0.0 0.0 45.79961 0.0 0.0 0.0 61.43288" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.18737 0.0 2.5834 -0.0 0.0 -0.0 -In 0.0 2.87271 2.5834 0.0 -0.0 -0.0 -In 3.18737 2.87271 0.0 -0.0 -0.0 0.0 -P 1.59368 1.43636 3.8751 -0.0 0.0 0.0 -P 4.78105 1.43636 1.2917 0.0 0.0 0.0 -P 1.59368 4.30907 1.2917 0.0 0.0 0.0 -P 4.78105 4.30907 3.8751 -0.0 -0.0 0.0 -8 -Lattice="5.309713795 0.0 0.0 0.0 5.92957061 0.0 0.0 0.0 5.954440414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41703276 stress="63.38308 0.0 0.0 0.0 29.57733 0.0 0.0 0.0 26.77951" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65486 0.0 2.97722 0.0 0.0 -0.0 -In 0.0 2.96479 2.97722 0.0 -0.0 -0.0 -In 2.65486 2.96479 0.0 -0.0 0.0 -0.0 -P 1.32743 1.48239 4.46583 0.0 -0.0 0.0 -P 3.98229 1.48239 1.48861 -0.0 0.0 0.0 -P 1.32743 4.44718 1.48861 -0.0 0.0 0.0 -P 3.98229 4.44718 4.46583 0.0 0.0 0.0 -8 -Lattice="5.703703611 0.0 0.0 0.0 6.121432857 0.0 0.0 0.0 6.058700892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.4679551 stress="-23.68012 0.0 0.0 0.0 -52.89145 0.0 0.0 0.0 -47.21843" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.85185 0.0 3.02935 0.0 -0.0 0.0 -In 0.0 3.06072 3.02935 -0.0 -0.0 -0.0 -In 2.85185 3.06072 0.0 0.0 -0.0 0.0 -P 1.42593 1.53036 4.54403 0.0 0.0 0.0 -P 4.27778 1.53036 1.51468 0.0 0.0 0.0 -P 1.42593 4.59107 1.51468 0.0 0.0 0.0 -P 4.27778 4.59107 4.54403 0.0 0.0 0.0 -8 -Lattice="5.079101515 0.0 0.0 0.0 6.166464738 0.0 0.0 0.0 5.206306841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26472406 stress="227.76986 0.0 0.0 0.0 134.16349 0.0 0.0 0.0 231.19722" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.53955 0.0 2.60315 -0.0 -0.0 -0.0 -In 0.0 3.08323 2.60315 -0.0 0.0 0.0 -In 2.53955 3.08323 0.0 0.0 -0.0 -0.0 -P 1.26978 1.54162 3.90473 0.0 0.0 -0.0 -P 3.80933 1.54162 1.30158 0.0 0.0 -0.0 -P 1.26978 4.62485 1.30158 0.0 0.0 -0.0 -P 3.80933 4.62485 3.90473 0.0 0.0 -0.0 -8 -Lattice="6.332009473 0.0 0.0 0.0 5.152544305 0.0 0.0 0.0 6.219696272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1282619 stress="-52.89186 0.0 0.0 0.0 14.12021 0.0 0.0 0.0 -38.96012" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.166 0.0 3.10985 -0.0 -0.0 0.0 -In 0.0 2.57627 3.10985 -0.0 -0.0 -0.0 -In 3.166 2.57627 0.0 0.0 0.0 -0.0 -P 1.583 1.28814 4.66477 0.0 0.0 0.0 -P 4.74901 1.28814 1.55492 0.0 0.0 0.0 -P 1.583 3.86441 1.55492 0.0 0.0 0.0 -P 4.74901 3.86441 4.66477 0.0 -0.0 0.0 -8 -Lattice="5.11744948 0.0 0.0 0.0 5.986851718 0.0 0.0 0.0 5.90604111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08222169 stress="95.67864 0.0 0.0 0.0 52.19987 0.0 0.0 0.0 61.94849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.55872 0.0 2.95302 0.0 0.0 -0.0 -In 0.0 2.99343 2.95302 -0.0 -0.0 -0.0 -In 2.55872 2.99343 0.0 -0.0 0.0 -0.0 -P 1.27936 1.49671 4.42953 0.0 0.0 0.0 -P 3.83809 1.49671 1.47651 -0.0 0.0 0.0 -P 1.27936 4.49014 1.47651 -0.0 -0.0 0.0 -P 3.83809 4.49014 4.42953 -0.0 0.0 0.0 -8 -Lattice="5.812967095 0.0 0.0 0.0 6.247959315 0.0 0.0 0.0 6.104987801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1401102 stress="-45.76544 0.0 0.0 0.0 -77.06775 0.0 0.0 0.0 -64.60424" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.90648 0.0 3.05249 0.0 0.0 0.0 -In 0.0 3.12398 3.05249 -0.0 -0.0 0.0 -In 2.90648 3.12398 0.0 0.0 0.0 0.0 -P 1.45324 1.56199 4.57874 0.0 -0.0 -0.0 -P 4.35973 1.56199 1.52625 -0.0 0.0 -0.0 -P 1.45324 4.68597 1.52625 -0.0 -0.0 -0.0 -P 4.35973 4.68597 4.57874 0.0 0.0 -0.0 -8 -Lattice="5.226040969 0.0 0.0 0.0 6.314497571 0.0 0.0 0.0 6.009916234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28172569 stress="26.62157 0.0 0.0 0.0 -44.357 0.0 0.0 0.0 -8.36792" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.61302 0.0 3.00496 -0.0 -0.0 -0.0 -In 0.0 3.15725 3.00496 -0.0 -0.0 0.0 -In 2.61302 3.15725 0.0 -0.0 0.0 -0.0 -P 1.30651 1.57862 4.50744 0.0 0.0 0.0 -P 3.91953 1.57862 1.50248 0.0 0.0 0.0 -P 1.30651 4.73587 1.50248 0.0 0.0 0.0 -P 3.91953 4.73587 4.50744 -0.0 0.0 0.0 -8 -Lattice="6.154156467 0.0 0.0 0.0 6.030542716 0.0 0.0 0.0 5.146649978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28758136 stress="-5.01788 0.0 0.0 0.0 10.0241 0.0 0.0 0.0 51.35558" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.07708 0.0 2.57332 -0.0 0.0 -0.0 -In 0.0 3.01527 2.57332 -0.0 0.0 -0.0 -In 3.07708 3.01527 0.0 0.0 -0.0 0.0 -P 1.53854 1.50764 3.85999 0.0 0.0 0.0 -P 4.61562 1.50764 1.28666 0.0 0.0 0.0 -P 1.53854 4.52291 1.28666 0.0 0.0 0.0 -P 4.61562 4.52291 3.85999 0.0 0.0 0.0 -8 -Lattice="5.33879534 0.0 0.0 0.0 5.154931398 0.0 0.0 0.0 6.421612914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.3050262 stress="130.79622 0.0 0.0 0.0 129.93594 0.0 0.0 0.0 8.38282" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6694 0.0 3.21081 -0.0 -0.0 -0.0 -In 0.0 2.57747 3.21081 0.0 0.0 0.0 -In 2.6694 2.57747 0.0 0.0 -0.0 -0.0 -P 1.3347 1.28873 4.81621 0.0 0.0 0.0 -P 4.0041 1.28873 1.6054 0.0 0.0 -0.0 -P 1.3347 3.8662 1.6054 -0.0 -0.0 0.0 -P 4.0041 3.8662 4.81621 0.0 0.0 -0.0 -8 -Lattice="5.873758127 0.0 0.0 0.0 5.518377117 0.0 0.0 0.0 5.115444897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.95721097 stress="156.68662 0.0 0.0 0.0 191.95355 0.0 0.0 0.0 197.43642" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.93688 0.0 2.55772 -0.0 0.0 -0.0 -In 0.0 2.75919 2.55772 -0.0 0.0 -0.0 -In 2.93688 2.75919 0.0 0.0 -0.0 -0.0 -P 1.46844 1.37959 3.83658 -0.0 0.0 0.0 -P 4.40532 1.37959 1.27886 0.0 0.0 0.0 -P 1.46844 4.13878 1.27886 -0.0 -0.0 0.0 -P 4.40532 4.13878 3.83658 -0.0 -0.0 0.0 -8 -Lattice="5.690974022 0.0 0.0 0.0 6.27155012 0.0 0.0 0.0 5.487289199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43899557 stress="20.61119 0.0 0.0 0.0 -36.60521 0.0 0.0 0.0 29.23105" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84549 0.0 2.74364 -0.0 -0.0 -0.0 -In 0.0 3.13578 2.74364 0.0 -0.0 0.0 -In 2.84549 3.13578 0.0 0.0 0.0 -0.0 -P 1.42274 1.56789 4.11547 -0.0 0.0 0.0 -P 4.26823 1.56789 1.37182 -0.0 -0.0 0.0 -P 1.42274 4.70366 1.37182 -0.0 -0.0 0.0 -P 4.26823 4.70366 4.11547 -0.0 0.0 0.0 -8 -Lattice="6.160036172 0.0 0.0 0.0 5.346115884 0.0 0.0 0.0 5.139873864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05934352 stress="91.15061 0.0 0.0 0.0 175.81725 0.0 0.0 0.0 175.08254" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.08002 0.0 2.56994 -0.0 0.0 -0.0 -In 0.0 2.67306 2.56994 0.0 -0.0 0.0 -In 3.08002 2.67306 0.0 0.0 -0.0 0.0 -P 1.54001 1.33653 3.85491 -0.0 -0.0 -0.0 -P 4.62003 1.33653 1.28497 -0.0 0.0 -0.0 -P 1.54001 4.00959 1.28497 -0.0 -0.0 -0.0 -P 4.62003 4.00959 3.85491 -0.0 -0.0 -0.0 -8 -Lattice="5.687642871 0.0 0.0 0.0 5.206155559 0.0 0.0 0.0 5.51032484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71493496 stress="198.91547 0.0 0.0 0.0 220.94117 0.0 0.0 0.0 213.48851" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84382 0.0 2.75516 -0.0 0.0 0.0 -In 0.0 2.60308 2.75516 -0.0 -0.0 0.0 -In 2.84382 2.60308 0.0 -0.0 -0.0 -0.0 -P 1.42191 1.30154 4.13274 -0.0 0.0 -0.0 -P 4.26573 1.30154 1.37758 -0.0 0.0 -0.0 -P 1.42191 3.90462 1.37758 0.0 -0.0 -0.0 -P 4.26573 3.90462 4.13274 0.0 0.0 0.0 -8 -Lattice="5.205925073 0.0 0.0 0.0 6.032836489 0.0 0.0 0.0 5.989672032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33632133 stress="62.35865 0.0 0.0 0.0 17.49809 0.0 0.0 0.0 22.49633" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.60296 0.0 2.99484 0.0 0.0 -0.0 -In 0.0 3.01642 2.99484 0.0 0.0 -0.0 -In 2.60296 3.01642 0.0 0.0 -0.0 0.0 -P 1.30148 1.50821 4.49225 -0.0 0.0 0.0 -P 3.90444 1.50821 1.49742 -0.0 -0.0 0.0 -P 1.30148 4.52463 1.49742 -0.0 -0.0 0.0 -P 3.90444 4.52463 4.49225 -0.0 -0.0 0.0 -8 -Lattice="5.417187408 0.0 0.0 0.0 5.360225871 0.0 0.0 0.0 5.632185204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.79425161 stress="213.65424 0.0 0.0 0.0 215.40489 0.0 0.0 0.0 200.1393" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.70859 0.0 2.81609 -0.0 -0.0 0.0 -In 0.0 2.68011 2.81609 0.0 0.0 0.0 -In 2.70859 2.68011 0.0 0.0 0.0 0.0 -P 1.3543 1.34006 4.22414 -0.0 0.0 -0.0 -P 4.06289 1.34006 1.40805 -0.0 0.0 -0.0 -P 1.3543 4.02017 1.40805 -0.0 -0.0 -0.0 -P 4.06289 4.02017 4.22414 -0.0 -0.0 0.0 -8 -Lattice="6.035828505 0.0 0.0 0.0 5.922948792 0.0 0.0 0.0 6.185296612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.21519129 stress="-59.5328 0.0 0.0 0.0 -51.79131 0.0 0.0 0.0 -71.63242" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.01791 0.0 3.09265 0.0 -0.0 0.0 -In 0.0 2.96147 3.09265 -0.0 0.0 -0.0 -In 3.01791 2.96147 0.0 -0.0 -0.0 -0.0 -P 1.50896 1.48074 4.63897 0.0 -0.0 0.0 -P 4.52687 1.48074 1.54632 0.0 0.0 0.0 -P 1.50896 4.44221 1.54632 0.0 0.0 0.0 -P 4.52687 4.44221 4.63897 0.0 0.0 0.0 -8 -Lattice="6.093909585 0.0 0.0 0.0 6.095245116 0.0 0.0 0.0 6.12240473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98550076 stress="-70.64346 0.0 0.0 0.0 -70.74023 0.0 0.0 0.0 -72.74463" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.04695 0.0 3.0612 -0.0 0.0 -0.0 -In 0.0 3.04762 3.0612 0.0 -0.0 0.0 -In 3.04695 3.04762 0.0 -0.0 -0.0 -0.0 -P 1.52348 1.52381 4.5918 -0.0 0.0 -0.0 -P 4.57043 1.52381 1.5306 -0.0 0.0 0.0 -P 1.52348 4.57143 1.5306 -0.0 -0.0 0.0 -P 4.57043 4.57143 4.5918 -0.0 0.0 0.0 -8 -Lattice="5.340590467 0.0 0.0 0.0 5.64499336 0.0 0.0 0.0 6.436421034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15380832 stress="42.5389 0.0 0.0 0.0 33.87248 0.0 0.0 0.0 -52.27972" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6703 0.0 3.21821 0.0 0.0 -0.0 -In 0.0 2.8225 3.21821 0.0 0.0 -0.0 -In 2.6703 2.8225 0.0 -0.0 -0.0 -0.0 -P 1.33515 1.41125 4.82732 -0.0 -0.0 -0.0 -P 4.00544 1.41125 1.60911 -0.0 -0.0 0.0 -P 1.33515 4.23375 1.60911 -0.0 -0.0 -0.0 -P 4.00544 4.23375 4.82732 0.0 -0.0 0.0 -8 -Lattice="6.129913627 0.0 0.0 0.0 5.578227458 0.0 0.0 0.0 6.383137754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07617611 stress="-59.48728 0.0 0.0 0.0 -28.41395 0.0 0.0 0.0 -84.66168" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.06496 0.0 3.19157 -0.0 -0.0 -0.0 -In 0.0 2.78911 3.19157 -0.0 0.0 0.0 -In 3.06496 2.78911 0.0 -0.0 -0.0 -0.0 -P 1.53248 1.39456 4.78735 0.0 0.0 -0.0 -P 4.59744 1.39456 1.59578 0.0 0.0 -0.0 -P 1.53248 4.18367 1.59578 0.0 0.0 -0.0 -P 4.59744 4.18367 4.78735 0.0 0.0 -0.0 -8 -Lattice="6.088781453 0.0 0.0 0.0 6.325874527 0.0 0.0 0.0 5.739290575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10211299 stress="-61.53783 0.0 0.0 0.0 -83.12637 0.0 0.0 0.0 -40.51534" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.04439 0.0 2.86965 0.0 0.0 -0.0 -In 0.0 3.16294 2.86965 -0.0 -0.0 0.0 -In 3.04439 3.16294 0.0 -0.0 0.0 -0.0 -P 1.5222 1.58147 4.30447 0.0 -0.0 0.0 -P 4.56659 1.58147 1.43482 0.0 -0.0 0.0 -P 1.5222 4.74441 1.43482 0.0 -0.0 0.0 -P 4.56659 4.74441 4.30447 0.0 0.0 0.0 -8 -Lattice="6.326556966 0.0 0.0 0.0 5.448482706 0.0 0.0 0.0 5.87371324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39252912 stress="-56.94594 0.0 0.0 0.0 10.17604 0.0 0.0 0.0 -9.64864" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.16328 0.0 2.93686 -0.0 -0.0 -0.0 -In 0.0 2.72424 2.93686 -0.0 0.0 0.0 -In 3.16328 2.72424 0.0 0.0 0.0 0.0 -P 1.58164 1.36212 4.40528 -0.0 0.0 0.0 -P 4.74492 1.36212 1.46843 -0.0 0.0 0.0 -P 1.58164 4.08636 1.46843 -0.0 0.0 0.0 -P 4.74492 4.08636 4.40528 -0.0 0.0 0.0 -8 -Lattice="6.194975784 0.0 0.0 0.0 6.191052649 0.0 0.0 0.0 6.423398355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.97481197 stress="-87.34165 0.0 0.0 0.0 -87.09304 0.0 0.0 0.0 -103.94037" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.09749 0.0 3.2117 -0.0 -0.0 0.0 -In 0.0 3.09553 3.2117 0.0 0.0 0.0 -In 3.09749 3.09553 0.0 0.0 -0.0 0.0 -P 1.54874 1.54776 4.81755 -0.0 0.0 0.0 -P 4.64623 1.54776 1.60585 -0.0 0.0 0.0 -P 1.54874 4.64329 1.60585 0.0 -0.0 -0.0 -P 4.64623 4.64329 4.81755 0.0 -0.0 -0.0 -8 -Lattice="6.503616317 0.0 0.0 0.0 5.543827059 0.0 0.0 0.0 5.557025682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16239523 stress="-74.71283 0.0 0.0 0.0 17.67444 0.0 0.0 0.0 17.25868" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.25181 0.0 2.77851 -0.0 -0.0 -0.0 -In 0.0 2.77191 2.77851 0.0 -0.0 0.0 -In 3.25181 2.77191 0.0 -0.0 0.0 0.0 -P 1.6259 1.38596 4.16777 0.0 -0.0 0.0 -P 4.87771 1.38596 1.38926 0.0 0.0 0.0 -P 1.6259 4.15787 1.38926 0.0 0.0 0.0 -P 4.87771 4.15787 4.16777 -0.0 0.0 0.0 -8 -Lattice="5.084429919 0.0 0.0 0.0 5.474134001 0.0 0.0 0.0 5.097897495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.18589704 stress="500.1967 0.0 0.0 0.0 494.31318 0.0 0.0 0.0 500.88299" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.54221 0.0 2.54895 -0.0 0.0 0.0 -In 0.0 2.73707 2.54895 -0.0 0.0 -0.0 -In 2.54221 2.73707 0.0 0.0 0.0 -0.0 -P 1.27111 1.36853 3.82342 0.0 -0.0 -0.0 -P 3.81332 1.36853 1.27447 -0.0 -0.0 -0.0 -P 1.27111 4.1056 1.27447 0.0 -0.0 -0.0 -P 3.81332 4.1056 3.82342 0.0 -0.0 -0.0 -8 -Lattice="6.242923678 0.0 0.0 0.0 5.607675082 0.0 0.0 0.0 5.477321853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39299598 stress="-21.96687 0.0 0.0 0.0 39.53601 0.0 0.0 0.0 44.47999" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.12146 0.0 2.73866 0.0 -0.0 -0.0 -In 0.0 2.80384 2.73866 -0.0 -0.0 -0.0 -In 3.12146 2.80384 0.0 0.0 0.0 0.0 -P 1.56073 1.40192 4.10799 0.0 -0.0 0.0 -P 4.68219 1.40192 1.36933 -0.0 0.0 0.0 -P 1.56073 4.20576 1.36933 -0.0 -0.0 0.0 -P 4.68219 4.20576 4.10799 0.0 -0.0 0.0 -8 -Lattice="6.025198365 0.0 0.0 0.0 5.176683478 0.0 0.0 0.0 5.724407199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98407917 stress="57.71124 0.0 0.0 0.0 109.55596 0.0 0.0 0.0 91.15364" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.0126 0.0 2.8622 -0.0 -0.0 -0.0 -In 0.0 2.58834 2.8622 -0.0 -0.0 0.0 -In 3.0126 2.58834 0.0 0.0 0.0 0.0 -P 1.5063 1.29417 4.29331 0.0 -0.0 -0.0 -P 4.5189 1.29417 1.4311 0.0 -0.0 -0.0 -P 1.5063 3.88251 1.4311 0.0 -0.0 -0.0 -P 4.5189 3.88251 4.29331 0.0 0.0 -0.0 -8 -Lattice="6.047377801 0.0 0.0 0.0 5.586422126 0.0 0.0 0.0 5.265080883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95163819 stress="57.53574 0.0 0.0 0.0 104.63784 0.0 0.0 0.0 113.86025" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.02369 0.0 2.63254 0.0 0.0 0.0 -In 0.0 2.79321 2.63254 -0.0 0.0 -0.0 -In 3.02369 2.79321 0.0 -0.0 0.0 -0.0 -P 1.51184 1.39661 3.94881 -0.0 -0.0 0.0 -P 4.53553 1.39661 1.31627 0.0 -0.0 0.0 -P 1.51184 4.18982 1.31627 -0.0 -0.0 0.0 -P 4.53553 4.18982 3.94881 -0.0 -0.0 0.0 -8 -Lattice="5.98518018 0.0 0.0 0.0 5.320859863 0.0 0.0 0.0 6.396528023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.24193762 stress="-19.19429 0.0 0.0 0.0 10.44644 0.0 0.0 0.0 -65.63813" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.99259 0.0 3.19826 0.0 -0.0 -0.0 -In 0.0 2.66043 3.19826 -0.0 0.0 0.0 -In 2.99259 2.66043 0.0 -0.0 0.0 0.0 -P 1.4963 1.33021 4.7974 0.0 0.0 -0.0 -P 4.48889 1.33021 1.59913 0.0 -0.0 -0.0 -P 1.4963 3.99064 1.59913 -0.0 -0.0 -0.0 -P 4.48889 3.99064 4.7974 -0.0 -0.0 -0.0 -8 -Lattice="6.137990076 0.0 0.0 0.0 5.576530062 0.0 0.0 0.0 6.481479397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87591984 stress="-63.10084 0.0 0.0 0.0 -33.1434 0.0 0.0 0.0 -97.25228" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.069 0.0 3.24074 0.0 0.0 0.0 -In 0.0 2.78827 3.24074 0.0 0.0 -0.0 -In 3.069 2.78827 0.0 0.0 -0.0 -0.0 -P 1.5345 1.39413 4.86111 -0.0 -0.0 -0.0 -P 4.60349 1.39413 1.62037 0.0 -0.0 -0.0 -P 1.5345 4.1824 1.62037 -0.0 -0.0 -0.0 -P 4.60349 4.1824 4.86111 0.0 -0.0 -0.0 -8 -Lattice="5.18003474 0.0 0.0 0.0 5.63578022 0.0 0.0 0.0 5.105252925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.1201446 stress="386.89208 0.0 0.0 0.0 363.82838 0.0 0.0 0.0 384.59031" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.59002 0.0 2.55263 -0.0 0.0 -0.0 -In 0.0 2.81789 2.55263 -0.0 0.0 0.0 -In 2.59002 2.81789 0.0 0.0 0.0 -0.0 -P 1.29501 1.40895 3.82894 -0.0 -0.0 0.0 -P 3.88503 1.40895 1.27631 -0.0 -0.0 0.0 -P 1.29501 4.22684 1.27631 -0.0 -0.0 0.0 -P 3.88503 4.22684 3.82894 -0.0 0.0 0.0 -8 -Lattice="5.833736631 0.0 0.0 0.0 5.821337993 0.0 0.0 0.0 5.325723028" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23180712 stress="66.61793 0.0 0.0 0.0 67.83448 0.0 0.0 0.0 94.31794" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.91687 0.0 2.66286 0.0 0.0 0.0 -In 0.0 2.91067 2.66286 -0.0 0.0 -0.0 -In 2.91687 2.91067 0.0 0.0 0.0 0.0 -P 1.45843 1.45533 3.99429 -0.0 -0.0 -0.0 -P 4.3753 1.45533 1.33143 0.0 0.0 0.0 -P 1.45843 4.366 1.33143 -0.0 0.0 0.0 -P 4.3753 4.366 3.99429 0.0 -0.0 -0.0 -8 -Lattice="5.164934159 0.0 0.0 0.0 5.083310595 0.0 0.0 0.0 5.242554191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.75189792 stress="587.16112 0.0 0.0 0.0 583.74119 0.0 0.0 0.0 587.94154" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.58247 0.0 2.62128 0.0 -0.0 0.0 -In 0.0 2.54166 2.62128 -0.0 -0.0 0.0 -In 2.58247 2.54166 0.0 0.0 -0.0 -0.0 -P 1.29123 1.27083 3.93192 -0.0 0.0 -0.0 -P 3.8737 1.27083 1.31064 -0.0 0.0 -0.0 -P 1.29123 3.81248 1.31064 -0.0 0.0 -0.0 -P 3.8737 3.81248 3.93192 -0.0 0.0 -0.0 -8 -Lattice="5.549913205 0.0 0.0 0.0 5.522084188 0.0 0.0 0.0 6.432432284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23907453 stress="26.39414 0.0 0.0 0.0 27.27606 0.0 0.0 0.0 -59.40942" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.77496 0.0 3.21622 -0.0 -0.0 0.0 -In 0.0 2.76104 3.21622 0.0 0.0 -0.0 -In 2.77496 2.76104 0.0 -0.0 0.0 -0.0 -P 1.38748 1.38052 4.82432 0.0 0.0 0.0 -P 4.16243 1.38052 1.60811 -0.0 -0.0 0.0 -P 1.38748 4.14156 1.60811 -0.0 0.0 -0.0 -P 4.16243 4.14156 4.82432 0.0 -0.0 -0.0 -8 -Lattice="5.985830498 0.0 0.0 0.0 5.359765161 0.0 0.0 0.0 5.399474139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6586922 stress="90.71966 0.0 0.0 0.0 141.83346 0.0 0.0 0.0 140.94276" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.99292 0.0 2.69974 0.0 -0.0 -0.0 -In 0.0 2.67988 2.69974 0.0 0.0 -0.0 -In 2.99292 2.67988 0.0 -0.0 0.0 0.0 -P 1.49646 1.33994 4.04961 0.0 -0.0 -0.0 -P 4.48937 1.33994 1.34987 0.0 -0.0 -0.0 -P 1.49646 4.01982 1.34987 0.0 -0.0 -0.0 -P 4.48937 4.01982 4.04961 0.0 -0.0 -0.0 -8 -Lattice="5.615067527 0.0 0.0 0.0 5.585256558 0.0 0.0 0.0 5.418220822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53059169 stress="150.1251 0.0 0.0 0.0 152.29552 0.0 0.0 0.0 160.61794" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.80753 0.0 2.70911 0.0 0.0 0.0 -In 0.0 2.79263 2.70911 -0.0 -0.0 -0.0 -In 2.80753 2.79263 0.0 -0.0 0.0 0.0 -P 1.40377 1.39631 4.06367 0.0 -0.0 0.0 -P 4.2113 1.39631 1.35456 0.0 0.0 -0.0 -P 1.40377 4.18894 1.35456 0.0 0.0 -0.0 -P 4.2113 4.18894 4.06367 -0.0 -0.0 0.0 -8 -Lattice="6.192720508 0.0 0.0 0.0 5.695732506 0.0 0.0 0.0 5.287248521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25030306 stress="2.41943 0.0 0.0 0.0 56.18176 0.0 0.0 0.0 70.24006" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.09636 0.0 2.64362 -0.0 0.0 -0.0 -In 0.0 2.84787 2.64362 -0.0 0.0 0.0 -In 3.09636 2.84787 0.0 -0.0 0.0 0.0 -P 1.54818 1.42393 3.96544 0.0 -0.0 0.0 -P 4.64454 1.42393 1.32181 0.0 -0.0 0.0 -P 1.54818 4.2718 1.32181 0.0 0.0 -0.0 -P 4.64454 4.2718 3.96544 0.0 -0.0 -0.0 -8 -Lattice="6.435074153 0.0 0.0 0.0 6.412314416 0.0 0.0 0.0 5.615443238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44655603 stress="-96.95032 0.0 0.0 0.0 -94.74425 0.0 0.0 0.0 -46.87404" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.21754 0.0 2.80772 0.0 -0.0 0.0 -In 0.0 3.20616 2.80772 0.0 -0.0 0.0 -In 3.21754 3.20616 0.0 0.0 -0.0 -0.0 -P 1.60877 1.60308 4.21158 -0.0 0.0 -0.0 -P 4.82631 1.60308 1.40386 -0.0 0.0 -0.0 -P 1.60877 4.80924 1.40386 -0.0 0.0 -0.0 -P 4.82631 4.80924 4.21158 -0.0 0.0 -0.0 -8 -Lattice="6.083217253 0.0 0.0 0.0 5.812974976 0.0 0.0 0.0 5.324546993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40387361 stress="9.26835 0.0 0.0 0.0 37.96517 0.0 0.0 0.0 60.24626" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.04161 0.0 2.66227 -0.0 -0.0 -0.0 -In 0.0 2.90649 2.66227 0.0 0.0 -0.0 -In 3.04161 2.90649 0.0 -0.0 0.0 0.0 -P 1.5208 1.45324 3.99341 -0.0 -0.0 0.0 -P 4.56241 1.45324 1.33114 0.0 -0.0 0.0 -P 1.5208 4.35973 1.33114 0.0 0.0 0.0 -P 4.56241 4.35973 3.99341 -0.0 -0.0 0.0 -8 -Lattice="5.381841413 0.0 0.0 0.0 6.207972595 0.0 0.0 0.0 5.275975787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64901469 stress="125.96591 0.0 0.0 0.0 43.67639 0.0 0.0 0.0 127.21419" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.69092 0.0 2.63799 -0.0 -0.0 -0.0 -In 0.0 3.10399 2.63799 0.0 -0.0 -0.0 -In 2.69092 3.10399 0.0 -0.0 0.0 0.0 -P 1.34546 1.55199 3.95698 -0.0 -0.0 -0.0 -P 4.03638 1.55199 1.31899 -0.0 0.0 0.0 -P 1.34546 4.65598 1.31899 -0.0 0.0 0.0 -P 4.03638 4.65598 3.95698 -0.0 -0.0 -0.0 -8 -Lattice="5.179535893 0.0 0.0 0.0 5.123085032 0.0 0.0 0.0 5.58965811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.95941672 stress="397.07011 0.0 0.0 0.0 395.46627 0.0 0.0 0.0 378.96016" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.58977 0.0 2.79483 0.0 0.0 -0.0 -In 0.0 2.56154 2.79483 -0.0 -0.0 0.0 -In 2.58977 2.56154 0.0 -0.0 0.0 0.0 -P 1.29488 1.28077 4.19224 0.0 0.0 -0.0 -P 3.88465 1.28077 1.39741 -0.0 0.0 -0.0 -P 1.29488 3.84231 1.39741 0.0 0.0 -0.0 -P 3.88465 3.84231 4.19224 -0.0 0.0 -0.0 -8 -Lattice="5.276077904 0.0 0.0 0.0 5.515992817 0.0 0.0 0.0 5.823545782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.41150461 stress="168.23858 0.0 0.0 0.0 161.49971 0.0 0.0 0.0 134.58826" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.63804 0.0 2.91177 0.0 0.0 -0.0 -In 0.0 2.758 2.91177 0.0 -0.0 0.0 -In 2.63804 2.758 0.0 0.0 -0.0 -0.0 -P 1.31902 1.379 4.36766 0.0 0.0 -0.0 -P 3.95706 1.379 1.45589 -0.0 -0.0 -0.0 -P 1.31902 4.13699 1.45589 0.0 -0.0 -0.0 -P 3.95706 4.13699 4.36766 -0.0 -0.0 -0.0 -8 -Lattice="6.057295616 0.0 0.0 0.0 5.694898559 0.0 0.0 0.0 6.481860046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88116747 stress="-60.03662 0.0 0.0 0.0 -40.5543 0.0 0.0 0.0 -99.68541" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.02865 0.0 3.24093 -0.0 0.0 0.0 -In 0.0 2.84745 3.24093 -0.0 -0.0 0.0 -In 3.02865 2.84745 0.0 -0.0 0.0 -0.0 -P 1.51432 1.42372 4.8614 -0.0 -0.0 0.0 -P 4.54297 1.42372 1.62047 0.0 0.0 0.0 -P 1.51432 4.27117 1.62047 0.0 0.0 0.0 -P 4.54297 4.27117 4.8614 -0.0 -0.0 0.0 -8 -Lattice="6.21020018 0.0 0.0 0.0 5.842124168 0.0 0.0 0.0 5.807682943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48146633 stress="-60.48074 0.0 0.0 0.0 -29.41326 0.0 0.0 0.0 -27.36439" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.1051 0.0 2.90384 0.0 0.0 -0.0 -In 0.0 2.92106 2.90384 -0.0 0.0 -0.0 -In 3.1051 2.92106 0.0 0.0 0.0 0.0 -P 1.55255 1.46053 4.35576 -0.0 -0.0 0.0 -P 4.65765 1.46053 1.45192 -0.0 0.0 0.0 -P 1.55255 4.38159 1.45192 -0.0 0.0 0.0 -P 4.65765 4.38159 4.35576 -0.0 -0.0 0.0 -8 -Lattice="5.976908396 0.0 0.0 0.0 6.052712243 0.0 0.0 0.0 5.225762317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.36376178 stress="20.35723 0.0 0.0 0.0 11.70242 0.0 0.0 0.0 58.25621" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.98845 0.0 2.61288 0.0 0.0 -0.0 -In 0.0 3.02636 2.61288 0.0 0.0 -0.0 -In 2.98845 3.02636 0.0 -0.0 -0.0 0.0 -P 1.49423 1.51318 3.91932 0.0 0.0 0.0 -P 4.48268 1.51318 1.30644 0.0 0.0 0.0 -P 1.49423 4.53953 1.30644 0.0 0.0 0.0 -P 4.48268 4.53953 3.91932 0.0 -0.0 0.0 -8 -Lattice="5.611133666 0.0 0.0 0.0 5.320548219 0.0 0.0 0.0 6.338023214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17149294 stress="52.42015 0.0 0.0 0.0 60.40901 0.0 0.0 0.0 -25.94739" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.80557 0.0 3.16901 0.0 0.0 -0.0 -In 0.0 2.66027 3.16901 -0.0 0.0 0.0 -In 2.80557 2.66027 0.0 0.0 -0.0 0.0 -P 1.40278 1.33014 4.75352 0.0 -0.0 0.0 -P 4.20835 1.33014 1.58451 0.0 -0.0 0.0 -P 1.40278 3.99041 1.58451 0.0 -0.0 -0.0 -P 4.20835 3.99041 4.75352 0.0 -0.0 -0.0 -8 -Lattice="5.201703168 0.0 0.0 0.0 5.823917431 0.0 0.0 0.0 5.473129918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99497347 stress="198.40142 0.0 0.0 0.0 162.34662 0.0 0.0 0.0 193.43039" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.60085 0.0 2.73656 -0.0 0.0 -0.0 -In 0.0 2.91196 2.73656 -0.0 -0.0 -0.0 -In 2.60085 2.91196 0.0 -0.0 0.0 -0.0 -P 1.30043 1.45598 4.10485 0.0 0.0 0.0 -P 3.90128 1.45598 1.36828 0.0 0.0 0.0 -P 1.30043 4.36794 1.36828 0.0 0.0 0.0 -P 3.90128 4.36794 4.10485 0.0 0.0 0.0 -8 -Lattice="5.634885266 0.0 0.0 0.0 6.495287971 0.0 0.0 0.0 6.103494557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84502676 stress="-37.5464 0.0 0.0 0.0 -100.26855 0.0 0.0 0.0 -62.50326" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.81744 0.0 3.05175 0.0 0.0 0.0 -In 0.0 3.24764 3.05175 -0.0 0.0 -0.0 -In 2.81744 3.24764 0.0 0.0 -0.0 0.0 -P 1.40872 1.62382 4.57762 0.0 -0.0 0.0 -P 4.22616 1.62382 1.52587 0.0 0.0 0.0 -P 1.40872 4.87147 1.52587 -0.0 -0.0 0.0 -P 4.22616 4.87147 4.57762 -0.0 0.0 0.0 -8 -Lattice="6.281565792 0.0 0.0 0.0 6.233967707 0.0 0.0 0.0 6.417068537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.69980308 stress="-94.42894 0.0 0.0 0.0 -91.35803 0.0 0.0 0.0 -104.09288" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.14078 0.0 3.20853 -0.0 0.0 0.0 -In 0.0 3.11698 3.20853 0.0 0.0 -0.0 -In 3.14078 3.11698 0.0 -0.0 0.0 0.0 -P 1.57039 1.55849 4.8128 0.0 -0.0 -0.0 -P 4.71117 1.55849 1.60427 0.0 -0.0 -0.0 -P 1.57039 4.67548 1.60427 0.0 -0.0 -0.0 -P 4.71117 4.67548 4.8128 0.0 -0.0 -0.0 -8 -Lattice="5.462598502 0.0 0.0 0.0 5.168088749 0.0 0.0 0.0 5.314623418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.39618318 stress="364.67682 0.0 0.0 0.0 371.01905 0.0 0.0 0.0 370.975" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.7313 0.0 2.65731 0.0 -0.0 -0.0 -In 0.0 2.58404 2.65731 -0.0 -0.0 0.0 -In 2.7313 2.58404 0.0 0.0 0.0 0.0 -P 1.36565 1.29202 3.98597 0.0 0.0 -0.0 -P 4.09695 1.29202 1.32866 0.0 0.0 -0.0 -P 1.36565 3.87607 1.32866 -0.0 0.0 -0.0 -P 4.09695 3.87607 3.98597 -0.0 0.0 0.0 -8 -Lattice="5.221923401 0.0 0.0 0.0 5.840653168 0.0 0.0 0.0 5.792602464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9620267 stress="119.46336 0.0 0.0 0.0 88.47237 0.0 0.0 0.0 93.44173" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.61096 0.0 2.8963 0.0 -0.0 -0.0 -In 0.0 2.92033 2.8963 -0.0 0.0 0.0 -In 2.61096 2.92033 0.0 0.0 -0.0 -0.0 -P 1.30548 1.46016 4.34445 -0.0 0.0 -0.0 -P 3.91644 1.46016 1.44815 -0.0 0.0 0.0 -P 1.30548 4.38049 1.44815 0.0 -0.0 -0.0 -P 3.91644 4.38049 4.34445 -0.0 0.0 -0.0 -8 -Lattice="6.092770667 0.0 0.0 0.0 5.357903241 0.0 0.0 0.0 5.320293037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.58580998 stress="74.03577 0.0 0.0 0.0 140.93797 0.0 0.0 0.0 141.49734" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.04639 0.0 2.66015 0.0 0.0 0.0 -In 0.0 2.67895 2.66015 -0.0 0.0 -0.0 -In 3.04639 2.67895 0.0 0.0 -0.0 -0.0 -P 1.52319 1.33948 3.99022 0.0 -0.0 0.0 -P 4.56958 1.33948 1.33007 -0.0 -0.0 -0.0 -P 1.52319 4.01843 1.33007 -0.0 0.0 -0.0 -P 4.56958 4.01843 3.99022 0.0 0.0 0.0 -8 -Lattice="5.264407518 0.0 0.0 0.0 5.937063062 0.0 0.0 0.0 5.260811138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.73718943 stress="212.54705 0.0 0.0 0.0 159.0244 0.0 0.0 0.0 212.55328" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.6322 0.0 2.63041 0.0 -0.0 -0.0 -In 0.0 2.96853 2.63041 0.0 -0.0 0.0 -In 2.6322 2.96853 0.0 -0.0 0.0 -0.0 -P 1.3161 1.48427 3.94561 -0.0 0.0 0.0 -P 3.94831 1.48427 1.3152 0.0 0.0 0.0 -P 1.3161 4.4528 1.3152 -0.0 0.0 0.0 -P 3.94831 4.4528 3.94561 0.0 -0.0 0.0 -8 -Lattice="5.866327836 0.0 0.0 0.0 5.664055729 0.0 0.0 0.0 6.077304191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64271162 stress="-12.04325 0.0 0.0 0.0 0.36973 0.0 0.0 0.0 -30.917" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.93316 0.0 3.03865 -0.0 -0.0 0.0 -In 0.0 2.83203 3.03865 -0.0 -0.0 0.0 -In 2.93316 2.83203 0.0 -0.0 -0.0 -0.0 -P 1.46658 1.41601 4.55798 0.0 -0.0 -0.0 -P 4.39975 1.41601 1.51933 0.0 -0.0 -0.0 -P 1.46658 4.24804 1.51933 0.0 0.0 -0.0 -P 4.39975 4.24804 4.55798 -0.0 0.0 -0.0 -8 -Lattice="5.48961999 0.0 0.0 0.0 5.416238608 0.0 0.0 0.0 6.017397234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.06390433 stress="102.32938 0.0 0.0 0.0 104.64621 0.0 0.0 0.0 55.44689" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.74481 0.0 3.0087 0.0 -0.0 0.0 -In 0.0 2.70812 3.0087 0.0 0.0 0.0 -In 2.74481 2.70812 0.0 0.0 -0.0 -0.0 -P 1.3724 1.35406 4.51305 -0.0 0.0 0.0 -P 4.11721 1.35406 1.50435 -0.0 0.0 0.0 -P 1.3724 4.06218 1.50435 -0.0 -0.0 -0.0 -P 4.11721 4.06218 4.51305 -0.0 -0.0 -0.0 -8 -Lattice="5.418769246 0.0 0.0 0.0 5.624837829 0.0 0.0 0.0 6.10693057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3506291 stress="68.1435 0.0 0.0 0.0 60.08822 0.0 0.0 0.0 13.47353" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.70938 0.0 3.05347 -0.0 -0.0 -0.0 -In 0.0 2.81242 3.05347 -0.0 0.0 -0.0 -In 2.70938 2.81242 0.0 0.0 0.0 -0.0 -P 1.35469 1.40621 4.5802 0.0 0.0 0.0 -P 4.06408 1.40621 1.52673 0.0 0.0 -0.0 -P 1.35469 4.21863 1.52673 0.0 -0.0 0.0 -P 4.06408 4.21863 4.5802 0.0 0.0 -0.0 -8 -Lattice="6.390664731 0.0 0.0 0.0 5.594995915 0.0 0.0 0.0 5.998182919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20349423 stress="-82.23844 0.0 0.0 0.0 -22.29622 0.0 0.0 0.0 -43.85023" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.19533 0.0 2.99909 0.0 0.0 0.0 -In 0.0 2.7975 2.99909 -0.0 0.0 -0.0 -In 3.19533 2.7975 0.0 -0.0 -0.0 0.0 -P 1.59767 1.39875 4.49864 -0.0 0.0 -0.0 -P 4.793 1.39875 1.49955 0.0 0.0 -0.0 -P 1.59767 4.19625 1.49955 0.0 -0.0 -0.0 -P 4.793 4.19625 4.49864 -0.0 -0.0 -0.0 -8 -Lattice="5.247619582 0.0 0.0 0.0 6.021659908 0.0 0.0 0.0 5.746624302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17182774 stress="92.6079 0.0 0.0 0.0 43.36946 0.0 0.0 0.0 72.90908" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.62381 0.0 2.87331 -0.0 0.0 0.0 -In 0.0 3.01083 2.87331 -0.0 0.0 -0.0 -In 2.62381 3.01083 0.0 -0.0 -0.0 0.0 -P 1.3119 1.50541 4.30997 0.0 0.0 -0.0 -P 3.93571 1.50541 1.43666 0.0 -0.0 -0.0 -P 1.3119 4.51624 1.43666 0.0 -0.0 -0.0 -P 3.93571 4.51624 4.30997 0.0 -0.0 -0.0 -8 -Lattice="5.43719105 0.0 0.0 0.0 5.287004158 0.0 0.0 0.0 5.827360358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20028774 stress="180.4766 0.0 0.0 0.0 183.81854 0.0 0.0 0.0 148.43577" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.7186 0.0 2.91368 0.0 0.0 0.0 -In 0.0 2.6435 2.91368 -0.0 0.0 -0.0 -In 2.7186 2.6435 0.0 -0.0 -0.0 -0.0 -P 1.3593 1.32175 4.37052 -0.0 -0.0 0.0 -P 4.07789 1.32175 1.45684 -0.0 -0.0 -0.0 -P 1.3593 3.96525 1.45684 -0.0 -0.0 -0.0 -P 4.07789 3.96525 4.37052 0.0 -0.0 -0.0 -8 -Lattice="5.520472714 0.0 0.0 0.0 5.827416242 0.0 0.0 0.0 5.47250192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9956655 stress="115.76996 0.0 0.0 0.0 91.67309 0.0 0.0 0.0 117.80172" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.76024 0.0 2.73625 0.0 -0.0 0.0 -In 0.0 2.91371 2.73625 0.0 -0.0 -0.0 -In 2.76024 2.91371 0.0 0.0 0.0 -0.0 -P 1.38012 1.45685 4.10438 -0.0 -0.0 -0.0 -P 4.14035 1.45685 1.36813 -0.0 -0.0 -0.0 -P 1.38012 4.37056 1.36813 -0.0 0.0 -0.0 -P 4.14035 4.37056 4.10438 0.0 -0.0 -0.0 -8 -Lattice="5.142450403 0.0 0.0 0.0 5.499872425 0.0 0.0 0.0 6.463590919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6417173 stress="94.83228 0.0 0.0 0.0 92.43025 0.0 0.0 0.0 -22.27974" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.57123 0.0 3.2318 0.0 -0.0 -0.0 -In 0.0 2.74994 3.2318 -0.0 0.0 0.0 -In 2.57123 2.74994 0.0 0.0 -0.0 -0.0 -P 1.28561 1.37497 4.84769 -0.0 0.0 0.0 -P 3.85684 1.37497 1.6159 0.0 0.0 0.0 -P 1.28561 4.1249 1.6159 -0.0 0.0 0.0 -P 3.85684 4.1249 4.84769 0.0 0.0 0.0 -8 -Lattice="6.445425989 0.0 0.0 0.0 5.387022269 0.0 0.0 0.0 6.050823089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13342759 stress="-80.90873 0.0 0.0 0.0 -6.16103 0.0 0.0 0.0 -37.68239" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.22271 0.0 3.02541 -0.0 0.0 -0.0 -In 0.0 2.69351 3.02541 -0.0 0.0 0.0 -In 3.22271 2.69351 0.0 -0.0 -0.0 0.0 -P 1.61136 1.34676 4.53812 0.0 0.0 -0.0 -P 4.83407 1.34676 1.51271 0.0 0.0 -0.0 -P 1.61136 4.04027 1.51271 0.0 -0.0 -0.0 -P 4.83407 4.04027 4.53812 0.0 -0.0 -0.0 -8 -Lattice="6.127276967 0.0 0.0 0.0 5.51154035 0.0 0.0 0.0 5.290548668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92785728 stress="43.12862 0.0 0.0 0.0 105.19909 0.0 0.0 0.0 110.31395" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.06364 0.0 2.64527 -0.0 0.0 -0.0 -In 0.0 2.75577 2.64527 -0.0 -0.0 -0.0 -In 3.06364 2.75577 0.0 0.0 -0.0 0.0 -P 1.53182 1.37789 3.96791 0.0 0.0 0.0 -P 4.59546 1.37789 1.32264 -0.0 0.0 0.0 -P 1.53182 4.13366 1.32264 -0.0 0.0 0.0 -P 4.59546 4.13366 3.96791 0.0 0.0 0.0 -8 -Lattice="6.512349798 0.0 0.0 0.0 5.536774401 0.0 0.0 0.0 5.989760001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01680861 stress="-96.00578 0.0 0.0 0.0 -21.39821 0.0 0.0 0.0 -43.23067" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.25617 0.0 2.99488 -0.0 -0.0 0.0 -In 0.0 2.76839 2.99488 -0.0 -0.0 -0.0 -In 3.25617 2.76839 0.0 -0.0 -0.0 -0.0 -P 1.62809 1.38419 4.49232 0.0 0.0 0.0 -P 4.88426 1.38419 1.49744 0.0 0.0 0.0 -P 1.62809 4.15258 1.49744 0.0 -0.0 0.0 -P 4.88426 4.15258 4.49232 0.0 0.0 0.0 -8 -Lattice="5.881491014 0.0 0.0 0.0 5.218132829 0.0 0.0 0.0 5.377299123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86219055 stress="161.48481 0.0 0.0 0.0 205.98703 0.0 0.0 0.0 204.41065" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.94075 0.0 2.68865 0.0 0.0 -0.0 -In 0.0 2.60907 2.68865 -0.0 0.0 0.0 -In 2.94075 2.60907 0.0 -0.0 -0.0 -0.0 -P 1.47037 1.30453 4.03297 0.0 -0.0 0.0 -P 4.41112 1.30453 1.34432 0.0 0.0 -0.0 -P 1.47037 3.9136 1.34432 0.0 0.0 -0.0 -P 4.41112 3.9136 4.03297 0.0 0.0 -0.0 -8 -Lattice="6.267990085 0.0 0.0 0.0 5.088027297 0.0 0.0 0.0 5.177615674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.37496414 stress="100.79174 0.0 0.0 0.0 212.34491 0.0 0.0 0.0 214.96678" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.134 0.0 2.58881 0.0 0.0 0.0 -In 0.0 2.54401 2.58881 -0.0 0.0 0.0 -In 3.134 2.54401 0.0 0.0 -0.0 0.0 -P 1.567 1.27201 3.88321 0.0 -0.0 -0.0 -P 4.70099 1.27201 1.2944 0.0 -0.0 -0.0 -P 1.567 3.81602 1.2944 -0.0 -0.0 -0.0 -P 4.70099 3.81602 3.88321 -0.0 -0.0 -0.0 -8 -Lattice="5.619283723 0.0 0.0 0.0 6.012557815 0.0 0.0 0.0 6.03431227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60882595 stress="-2.49128 0.0 0.0 0.0 -28.64213 0.0 0.0 0.0 -30.65689" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.80964 0.0 3.01716 0.0 -0.0 -0.0 -In 0.0 3.00628 3.01716 -0.0 0.0 0.0 -In 2.80964 3.00628 0.0 -0.0 -0.0 -0.0 -P 1.40482 1.50314 4.52573 0.0 0.0 -0.0 -P 4.21446 1.50314 1.50858 0.0 0.0 -0.0 -P 1.40482 4.50942 1.50858 0.0 0.0 0.0 -P 4.21446 4.50942 4.52573 0.0 0.0 0.0 -8 -Lattice="5.801659383 0.0 0.0 0.0 6.266708136 0.0 0.0 0.0 5.383196156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41164674 stress="14.42173 0.0 0.0 0.0 -34.93947 0.0 0.0 0.0 32.27959" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.90083 0.0 2.6916 0.0 0.0 0.0 -In 0.0 3.13335 2.6916 -0.0 0.0 0.0 -In 2.90083 3.13335 0.0 0.0 -0.0 -0.0 -P 1.45041 1.56668 4.0374 -0.0 0.0 0.0 -P 4.35124 1.56668 1.3458 -0.0 0.0 -0.0 -P 1.45041 4.70003 1.3458 -0.0 0.0 0.0 -P 4.35124 4.70003 4.0374 -0.0 0.0 0.0 -8 -Lattice="5.238094503 0.0 0.0 0.0 6.178694789 0.0 0.0 0.0 6.025566446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37471854 stress="36.33489 0.0 0.0 0.0 -20.43363 0.0 0.0 0.0 -2.6694" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.61905 0.0 3.01278 -0.0 -0.0 -0.0 -In 0.0 3.08935 3.01278 0.0 0.0 0.0 -In 2.61905 3.08935 0.0 0.0 -0.0 -0.0 -P 1.30952 1.54467 4.51917 -0.0 0.0 0.0 -P 3.92857 1.54467 1.50639 0.0 0.0 0.0 -P 1.30952 4.63402 1.50639 -0.0 0.0 0.0 -P 3.92857 4.63402 4.51917 0.0 -0.0 0.0 -8 -Lattice="5.912118926 0.0 0.0 0.0 5.8276269 0.0 0.0 0.0 6.095893464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5528798 stress="-33.67733 0.0 0.0 0.0 -28.09752 0.0 0.0 0.0 -48.97991" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95606 0.0 3.04795 0.0 -0.0 0.0 -In 0.0 2.91381 3.04795 -0.0 0.0 0.0 -In 2.95606 2.91381 0.0 -0.0 0.0 0.0 -P 1.47803 1.45691 4.57192 -0.0 0.0 -0.0 -P 4.43409 1.45691 1.52397 -0.0 0.0 -0.0 -P 1.47803 4.37072 1.52397 0.0 0.0 -0.0 -P 4.43409 4.37072 4.57192 -0.0 0.0 -0.0 -8 -Lattice="6.235885693 0.0 0.0 0.0 5.240891918 0.0 0.0 0.0 5.45187279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74907836 stress="30.43081 0.0 0.0 0.0 115.91826 0.0 0.0 0.0 113.03108" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.11794 0.0 2.72594 -0.0 0.0 -0.0 -In 0.0 2.62045 2.72594 -0.0 0.0 -0.0 -In 3.11794 2.62045 0.0 0.0 -0.0 0.0 -P 1.55897 1.31022 4.0889 0.0 0.0 0.0 -P 4.67691 1.31022 1.36297 0.0 0.0 0.0 -P 1.55897 3.93067 1.36297 -0.0 0.0 0.0 -P 4.67691 3.93067 4.0889 -0.0 -0.0 0.0 -8 -Lattice="5.476429975 0.0 0.0 0.0 6.5077859 0.0 0.0 0.0 6.058058987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98660224 stress="-19.5495 0.0 0.0 0.0 -94.67225 0.0 0.0 0.0 -47.72679" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.73821 0.0 3.02903 0.0 0.0 -0.0 -In 0.0 3.25389 3.02903 0.0 -0.0 -0.0 -In 2.73821 3.25389 0.0 -0.0 0.0 0.0 -P 1.36911 1.62695 4.54354 0.0 -0.0 -0.0 -P 4.10732 1.62695 1.51451 0.0 0.0 0.0 -P 1.36911 4.88084 1.51451 0.0 -0.0 -0.0 -P 4.10732 4.88084 4.54354 0.0 0.0 -0.0 -8 -Lattice="6.251259853 0.0 0.0 0.0 5.109944342 0.0 0.0 0.0 6.361770155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05536061 stress="-41.95453 0.0 0.0 0.0 13.70216 0.0 0.0 0.0 -55.95242" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.12563 0.0 3.18089 0.0 -0.0 -0.0 -In 0.0 2.55497 3.18089 -0.0 0.0 -0.0 -In 3.12563 2.55497 0.0 0.0 0.0 -0.0 -P 1.56281 1.27749 4.77133 0.0 -0.0 0.0 -P 4.68844 1.27749 1.59044 0.0 -0.0 0.0 -P 1.56281 3.83246 1.59044 0.0 -0.0 0.0 -P 4.68844 3.83246 4.77133 0.0 -0.0 0.0 -8 -Lattice="6.017900143 0.0 0.0 0.0 6.148687975 0.0 0.0 0.0 6.288296058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.70848743 stress="-69.48436 0.0 0.0 0.0 -78.08863 0.0 0.0 0.0 -89.08574" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.00895 0.0 3.14415 0.0 0.0 -0.0 -In 0.0 3.07434 3.14415 -0.0 0.0 0.0 -In 3.00895 3.07434 0.0 0.0 0.0 0.0 -P 1.50448 1.53717 4.71622 -0.0 0.0 0.0 -P 4.51343 1.53717 1.57207 -0.0 -0.0 0.0 -P 1.50448 4.61152 1.57207 0.0 0.0 0.0 -P 4.51343 4.61152 4.71622 -0.0 -0.0 0.0 -8 -Lattice="5.297524954 0.0 0.0 0.0 5.367453152 0.0 0.0 0.0 6.253995787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69848404 stress="118.49449 0.0 0.0 0.0 117.66311 0.0 0.0 0.0 29.31495" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.64876 0.0 3.127 -0.0 0.0 0.0 -In 0.0 2.68373 3.127 -0.0 0.0 0.0 -In 2.64876 2.68373 0.0 -0.0 -0.0 -0.0 -P 1.32438 1.34186 4.6905 0.0 -0.0 -0.0 -P 3.97314 1.34186 1.5635 0.0 0.0 -0.0 -P 1.32438 4.02559 1.5635 0.0 -0.0 -0.0 -P 3.97314 4.02559 4.6905 0.0 -0.0 -0.0 -8 -Lattice="5.414810637 0.0 0.0 0.0 6.001402326 0.0 0.0 0.0 6.450927446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1581976 stress="-5.68122 0.0 0.0 0.0 -33.0176 0.0 0.0 0.0 -81.46387" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.70741 0.0 3.22546 -0.0 -0.0 -0.0 -In 0.0 3.0007 3.22546 0.0 -0.0 0.0 -In 2.70741 3.0007 0.0 -0.0 0.0 0.0 -P 1.3537 1.50035 4.8382 0.0 -0.0 0.0 -P 4.06111 1.50035 1.61273 -0.0 -0.0 -0.0 -P 1.3537 4.50105 1.61273 0.0 -0.0 0.0 -P 4.06111 4.50105 4.8382 -0.0 -0.0 -0.0 -8 -Lattice="6.264560358 0.0 0.0 0.0 5.197831123 0.0 0.0 0.0 5.816290865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2271875 stress="-15.49727 0.0 0.0 0.0 58.9339 0.0 0.0 0.0 37.23011" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.13228 0.0 2.90815 -0.0 0.0 -0.0 -In 0.0 2.59892 2.90815 0.0 -0.0 0.0 -In 3.13228 2.59892 0.0 -0.0 -0.0 0.0 -P 1.56614 1.29946 4.36222 0.0 0.0 -0.0 -P 4.69842 1.29946 1.45407 0.0 0.0 0.0 -P 1.56614 3.89837 1.45407 0.0 0.0 -0.0 -P 4.69842 3.89837 4.36222 0.0 0.0 0.0 -8 -Lattice="5.997611291 0.0 0.0 0.0 6.476731023 0.0 0.0 0.0 5.451671567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10974495 stress="-36.58314 0.0 0.0 0.0 -87.21709 0.0 0.0 0.0 -10.97409" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.99881 0.0 2.72584 0.0 0.0 0.0 -In 0.0 3.23837 2.72584 0.0 -0.0 0.0 -In 2.99881 3.23837 0.0 -0.0 0.0 -0.0 -P 1.4994 1.61918 4.08875 0.0 0.0 -0.0 -P 4.49821 1.61918 1.36292 0.0 0.0 -0.0 -P 1.4994 4.85755 1.36292 -0.0 -0.0 -0.0 -P 4.49821 4.85755 4.08875 0.0 -0.0 -0.0 -8 -Lattice="5.408232332 0.0 0.0 0.0 6.29010755 0.0 0.0 0.0 5.512218707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18945929 stress="65.60001 0.0 0.0 0.0 -14.51517 0.0 0.0 0.0 62.81099" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.70412 0.0 2.75611 0.0 -0.0 0.0 -In 0.0 3.14505 2.75611 -0.0 0.0 -0.0 -In 2.70412 3.14505 0.0 -0.0 -0.0 0.0 -P 1.35206 1.57253 4.13416 0.0 0.0 -0.0 -P 4.05617 1.57253 1.37805 0.0 0.0 -0.0 -P 1.35206 4.71758 1.37805 -0.0 0.0 -0.0 -P 4.05617 4.71758 4.13416 0.0 0.0 -0.0 -8 -Lattice="5.69158331 0.0 0.0 0.0 6.162287325 0.0 0.0 0.0 5.103280439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87240443 stress="94.09861 0.0 0.0 0.0 38.14461 0.0 0.0 0.0 107.92837" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.84579 0.0 2.55164 -0.0 -0.0 0.0 -In 0.0 3.08114 2.55164 0.0 0.0 -0.0 -In 2.84579 3.08114 0.0 -0.0 -0.0 0.0 -P 1.4229 1.54057 3.82746 -0.0 -0.0 0.0 -P 4.26869 1.54057 1.27582 0.0 0.0 -0.0 -P 1.4229 4.62172 1.27582 -0.0 0.0 0.0 -P 4.26869 4.62172 3.82746 -0.0 0.0 -0.0 -8 -Lattice="5.112162642 0.0 0.0 0.0 5.965057643 0.0 0.0 0.0 5.801961205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88970065 stress="117.97473 0.0 0.0 0.0 74.11787 0.0 0.0 0.0 93.04502" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.55608 0.0 2.90098 -0.0 -0.0 -0.0 -In 0.0 2.98253 2.90098 0.0 0.0 0.0 -In 2.55608 2.98253 0.0 -0.0 -0.0 -0.0 -P 1.27804 1.49126 4.35147 -0.0 0.0 -0.0 -P 3.83412 1.49126 1.45049 -0.0 0.0 0.0 -P 1.27804 4.47379 1.45049 -0.0 0.0 0.0 -P 3.83412 4.47379 4.35147 0.0 0.0 0.0 -8 -Lattice="5.995267339 0.0 0.0 0.0 5.409427768 0.0 0.0 0.0 5.825002649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49810833 stress="16.00029 0.0 0.0 0.0 54.94402 0.0 0.0 0.0 33.01217" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.99763 0.0 2.9125 0.0 -0.0 -0.0 -In 0.0 2.70471 2.9125 -0.0 -0.0 -0.0 -In 2.99763 2.70471 0.0 0.0 0.0 0.0 -P 1.49882 1.35236 4.36875 -0.0 0.0 -0.0 -P 4.49645 1.35236 1.45625 -0.0 -0.0 -0.0 -P 1.49882 4.05707 1.45625 -0.0 0.0 -0.0 -P 4.49645 4.05707 4.36875 -0.0 0.0 -0.0 -8 -Lattice="5.221573154 0.0 0.0 0.0 5.534840136 0.0 0.0 0.0 5.492943124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.09178528 stress="264.39007 0.0 0.0 0.0 254.34798 0.0 0.0 0.0 257.11771" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.61079 0.0 2.74647 -0.0 -0.0 -0.0 -In 0.0 2.76742 2.74647 -0.0 0.0 -0.0 -In 2.61079 2.76742 0.0 -0.0 -0.0 -0.0 -P 1.30539 1.38371 4.11971 0.0 0.0 0.0 -P 3.91618 1.38371 1.37324 0.0 0.0 0.0 -P 1.30539 4.15113 1.37324 -0.0 -0.0 -0.0 -P 3.91618 4.15113 4.11971 0.0 0.0 0.0 -8 -Lattice="5.232734942 0.0 0.0 0.0 6.452403033 0.0 0.0 0.0 6.456222792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64255672 stress="-17.63096 0.0 0.0 0.0 -84.14285 0.0 0.0 0.0 -84.58614" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.61637 0.0 3.22811 0.0 -0.0 -0.0 -In 0.0 3.2262 3.22811 -0.0 -0.0 0.0 -In 2.61637 3.2262 0.0 -0.0 -0.0 0.0 -P 1.30818 1.6131 4.84217 -0.0 0.0 -0.0 -P 3.92455 1.6131 1.61406 -0.0 0.0 -0.0 -P 1.30818 4.8393 1.61406 0.0 0.0 -0.0 -P 3.92455 4.8393 4.84217 0.0 0.0 -0.0 -8 -Lattice="5.366682755 0.0 0.0 0.0 6.243784129 0.0 0.0 0.0 5.237822236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53226806 stress="132.35514 0.0 0.0 0.0 42.31079 0.0 0.0 0.0 133.24804" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.68334 0.0 2.61891 0.0 -0.0 0.0 -In 0.0 3.12189 2.61891 0.0 -0.0 0.0 -In 2.68334 3.12189 0.0 -0.0 0.0 0.0 -P 1.34167 1.56095 3.92837 -0.0 -0.0 -0.0 -P 4.02501 1.56095 1.30946 -0.0 0.0 -0.0 -P 1.34167 4.68284 1.30946 0.0 0.0 -0.0 -P 4.02501 4.68284 3.92837 0.0 -0.0 -0.0 -8 -Lattice="5.460839939 0.0 0.0 0.0 6.483866513 0.0 0.0 0.0 5.170474059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.61645032 stress="92.93353 0.0 0.0 0.0 -26.44939 0.0 0.0 0.0 94.58281" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.73042 0.0 2.58524 -0.0 -0.0 0.0 -In 0.0 3.24193 2.58524 -0.0 -0.0 -0.0 -In 2.73042 3.24193 0.0 -0.0 0.0 -0.0 -P 1.36521 1.62097 3.87786 0.0 0.0 0.0 -P 4.09563 1.62097 1.29262 0.0 0.0 -0.0 -P 1.36521 4.8629 1.29262 0.0 0.0 -0.0 -P 4.09563 4.8629 3.87786 0.0 0.0 -0.0 -8 -Lattice="5.746994137 0.0 0.0 0.0 6.390986356 0.0 0.0 0.0 5.676819997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33706113 stress="-16.47866 0.0 0.0 0.0 -75.45434 0.0 0.0 0.0 -13.05558" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.8735 0.0 2.83841 0.0 0.0 -0.0 -In 0.0 3.19549 2.83841 -0.0 -0.0 -0.0 -In 2.8735 3.19549 0.0 0.0 0.0 -0.0 -P 1.43675 1.59775 4.25761 -0.0 0.0 0.0 -P 4.31025 1.59775 1.4192 -0.0 -0.0 0.0 -P 1.43675 4.79324 1.4192 -0.0 -0.0 0.0 -P 4.31025 4.79324 4.25761 -0.0 0.0 0.0 -8 -Lattice="5.826851093 0.0 0.0 0.0 5.661040365 0.0 0.0 0.0 6.162128981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.58927092 stress="-11.90932 0.0 0.0 0.0 -2.3953 0.0 0.0 0.0 -42.12402" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.91343 0.0 3.08106 -0.0 0.0 -0.0 -In 0.0 2.83052 3.08106 0.0 0.0 -0.0 -In 2.91343 2.83052 0.0 0.0 -0.0 -0.0 -P 1.45671 1.41526 4.6216 0.0 -0.0 0.0 -P 4.37014 1.41526 1.54053 0.0 -0.0 0.0 -P 1.45671 4.24578 1.54053 0.0 -0.0 0.0 -P 4.37014 4.24578 4.6216 -0.0 -0.0 0.0 -8 -Lattice="5.668552408 0.0 0.0 0.0 5.402255788 0.0 0.0 0.0 6.37307789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28361504 stress="26.71189 0.0 0.0 0.0 35.82102 0.0 0.0 0.0 -47.05262" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.83428 0.0 3.18654 -0.0 -0.0 0.0 -In 0.0 2.70113 3.18654 0.0 -0.0 -0.0 -In 2.83428 2.70113 0.0 0.0 0.0 0.0 -P 1.41714 1.35056 4.77981 0.0 -0.0 0.0 -P 4.25141 1.35056 1.59327 0.0 -0.0 0.0 -P 1.41714 4.05169 1.59327 -0.0 0.0 -0.0 -P 4.25141 4.05169 4.77981 -0.0 0.0 -0.0 -8 -Lattice="6.21108792 0.0 0.0 0.0 5.451397388 0.0 0.0 0.0 5.903076967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49831134 stress="-38.61054 0.0 0.0 0.0 16.33587 0.0 0.0 0.0 -6.80968" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.10554 0.0 2.95154 0.0 -0.0 -0.0 -In 0.0 2.7257 2.95154 -0.0 0.0 -0.0 -In 3.10554 2.7257 0.0 -0.0 0.0 0.0 -P 1.55277 1.36285 4.42731 -0.0 -0.0 0.0 -P 4.65832 1.36285 1.47577 -0.0 -0.0 0.0 -P 1.55277 4.08855 1.47577 -0.0 -0.0 -0.0 -P 4.65832 4.08855 4.42731 -0.0 -0.0 0.0 -8 -Lattice="5.789622121 0.0 0.0 0.0 5.114454062 0.0 0.0 0.0 5.562098413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86418265 stress="175.62027 0.0 0.0 0.0 206.26431 0.0 0.0 0.0 197.7898" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.89481 0.0 2.78105 0.0 0.0 -0.0 -In 0.0 2.55723 2.78105 0.0 0.0 0.0 -In 2.89481 2.55723 0.0 -0.0 0.0 -0.0 -P 1.44741 1.27861 4.17157 -0.0 -0.0 -0.0 -P 4.34222 1.27861 1.39052 -0.0 -0.0 0.0 -P 1.44741 3.83584 1.39052 -0.0 -0.0 -0.0 -P 4.34222 3.83584 4.17157 -0.0 -0.0 0.0 -8 -Lattice="5.842076622 0.0 0.0 0.0 5.148816898 0.0 0.0 0.0 6.380243567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12571285 stress="28.52295 0.0 0.0 0.0 50.33266 0.0 0.0 0.0 -37.45421" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.92104 0.0 3.19012 -0.0 -0.0 -0.0 -In 0.0 2.57441 3.19012 -0.0 0.0 -0.0 -In 2.92104 2.57441 0.0 0.0 -0.0 0.0 -P 1.46052 1.2872 4.78518 -0.0 0.0 -0.0 -P 4.38156 1.2872 1.59506 -0.0 0.0 -0.0 -P 1.46052 3.86161 1.59506 0.0 0.0 0.0 -P 4.38156 3.86161 4.78518 0.0 -0.0 0.0 -8 -Lattice="5.4342748 0.0 0.0 0.0 5.110064959 0.0 0.0 0.0 6.103711376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16018574 stress="170.2442 0.0 0.0 0.0 171.07981 0.0 0.0 0.0 98.40923" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.71714 0.0 3.05186 -0.0 -0.0 -0.0 -In 0.0 2.55503 3.05186 0.0 0.0 -0.0 -In 2.71714 2.55503 0.0 -0.0 0.0 0.0 -P 1.35857 1.27752 4.57778 0.0 0.0 0.0 -P 4.07571 1.27752 1.52593 0.0 0.0 0.0 -P 1.35857 3.83255 1.52593 -0.0 -0.0 0.0 -P 4.07571 3.83255 4.57778 -0.0 -0.0 -0.0 -8 -Lattice="5.911890989 0.0 0.0 0.0 6.396716796 0.0 0.0 0.0 6.032045959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84172597 stress="-57.95678 0.0 0.0 0.0 -95.56903 0.0 0.0 0.0 -65.23208" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.95595 0.0 3.01602 -0.0 -0.0 -0.0 -In 0.0 3.19836 3.01602 -0.0 0.0 0.0 -In 2.95595 3.19836 0.0 -0.0 -0.0 0.0 -P 1.47797 1.59918 4.52403 0.0 -0.0 -0.0 -P 4.43392 1.59918 1.50801 0.0 0.0 -0.0 -P 1.47797 4.79754 1.50801 -0.0 -0.0 0.0 -P 4.43392 4.79754 4.52403 0.0 -0.0 0.0 -8 -Lattice="5.202961694 0.0 0.0 0.0 5.867448874 0.0 0.0 0.0 5.532424579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.31755842 stress="173.43851 0.0 0.0 0.0 134.11868 0.0 0.0 0.0 165.85879" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.60148 0.0 2.76621 0.0 -0.0 0.0 -In 0.0 2.93372 2.76621 0.0 0.0 0.0 -In 2.60148 2.93372 0.0 -0.0 -0.0 -0.0 -P 1.30074 1.46686 4.14932 -0.0 0.0 -0.0 -P 3.90222 1.46686 1.38311 -0.0 0.0 -0.0 -P 1.30074 4.40059 1.38311 -0.0 0.0 -0.0 -P 3.90222 4.40059 4.14932 -0.0 0.0 -0.0 -8 -Lattice="5.611610701 0.0 0.0 0.0 6.045690033 0.0 0.0 0.0 5.334832592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15256177 stress="85.4393 0.0 0.0 0.0 42.47129 0.0 0.0 0.0 95.10402" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.80581 0.0 2.66742 -0.0 0.0 0.0 -In 0.0 3.02285 2.66742 -0.0 0.0 -0.0 -In 2.80581 3.02285 0.0 -0.0 0.0 -0.0 -P 1.4029 1.51142 4.00112 -0.0 0.0 0.0 -P 4.20871 1.51142 1.33371 -0.0 -0.0 -0.0 -P 1.4029 4.53427 1.33371 -0.0 -0.0 -0.0 -P 4.20871 4.53427 4.00112 -0.0 0.0 -0.0 -8 -Lattice="5.281431996 0.0 0.0 0.0 5.096310568 0.0 0.0 0.0 5.90720289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.95761802 stress="265.82027 0.0 0.0 0.0 263.02865 0.0 0.0 0.0 211.47416" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.64072 0.0 2.9536 -0.0 0.0 -0.0 -In 0.0 2.54816 2.9536 -0.0 -0.0 0.0 -In 2.64072 2.54816 0.0 0.0 0.0 0.0 -P 1.32036 1.27408 4.4304 -0.0 0.0 0.0 -P 3.96107 1.27408 1.4768 -0.0 0.0 0.0 -P 1.32036 3.82223 1.4768 -0.0 -0.0 0.0 -P 3.96107 3.82223 4.4304 -0.0 0.0 0.0 -8 -Lattice="5.193283055 0.0 0.0 0.0 5.262551463 0.0 0.0 0.0 5.527310345" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.61909272 stress="357.5309 0.0 0.0 0.0 357.76557 0.0 0.0 0.0 346.21902" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.59664 0.0 2.76366 0.0 -0.0 0.0 -In 0.0 2.63128 2.76366 -0.0 0.0 -0.0 -In 2.59664 2.63128 0.0 0.0 -0.0 0.0 -P 1.29832 1.31564 4.14548 -0.0 -0.0 -0.0 -P 3.89496 1.31564 1.38183 -0.0 -0.0 -0.0 -P 1.29832 3.94691 1.38183 -0.0 -0.0 -0.0 -P 3.89496 3.94691 4.14548 -0.0 -0.0 -0.0 -8 -Lattice="5.994914785 0.0 0.0 0.0 5.739391664 0.0 0.0 0.0 5.128302051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85506345 stress="72.61882 0.0 0.0 0.0 101.67375 0.0 0.0 0.0 121.27872" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.99746 0.0 2.56415 -0.0 0.0 -0.0 -In 0.0 2.8697 2.56415 0.0 -0.0 0.0 -In 2.99746 2.8697 0.0 -0.0 -0.0 -0.0 -P 1.49873 1.43485 3.84623 -0.0 0.0 -0.0 -P 4.49619 1.43485 1.28208 0.0 -0.0 -0.0 -P 1.49873 4.30454 1.28208 0.0 -0.0 -0.0 -P 4.49619 4.30454 3.84623 -0.0 -0.0 -0.0 -8 -Lattice="5.443778217 0.0 0.0 0.0 6.285333476 0.0 0.0 0.0 5.304734818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.89464269 stress="95.22835 0.0 0.0 0.0 8.55617 0.0 0.0 0.0 97.5682" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.72189 0.0 2.65237 -0.0 0.0 0.0 -In 0.0 3.14267 2.65237 -0.0 0.0 0.0 -In 2.72189 3.14267 0.0 -0.0 -0.0 0.0 -P 1.36094 1.57133 3.97855 0.0 -0.0 -0.0 -P 4.08283 1.57133 1.32618 0.0 -0.0 -0.0 -P 1.36094 4.714 1.32618 0.0 0.0 -0.0 -P 4.08283 4.714 3.97855 0.0 -0.0 -0.0 -8 -Lattice="6.136094402 0.0 0.0 0.0 5.672766977 0.0 0.0 0.0 5.85802068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.6013366 stress="-40.90164 0.0 0.0 0.0 -4.93727 0.0 0.0 0.0 -15.93736" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.06805 0.0 2.92901 0.0 -0.0 -0.0 -In 0.0 2.83638 2.92901 -0.0 -0.0 0.0 -In 3.06805 2.83638 0.0 0.0 0.0 0.0 -P 1.53402 1.41819 4.39352 -0.0 -0.0 0.0 -P 4.60207 1.41819 1.46451 -0.0 0.0 0.0 -P 1.53402 4.25458 1.46451 -0.0 0.0 0.0 -P 4.60207 4.25458 4.39352 -0.0 0.0 0.0 -8 -Lattice="6.004421344 0.0 0.0 0.0 5.955265394 0.0 0.0 0.0 5.736146357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64391104 stress="-31.47981 0.0 0.0 0.0 -27.26091 0.0 0.0 0.0 -12.1251" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.00221 0.0 2.86807 0.0 0.0 -0.0 -In 0.0 2.97763 2.86807 0.0 0.0 0.0 -In 3.00221 2.97763 0.0 0.0 -0.0 0.0 -P 1.50111 1.48882 4.30211 0.0 -0.0 -0.0 -P 4.50332 1.48882 1.43404 -0.0 -0.0 -0.0 -P 1.50111 4.46645 1.43404 -0.0 -0.0 -0.0 -P 4.50332 4.46645 4.30211 -0.0 -0.0 -0.0 -8 -Lattice="5.573258307 0.0 0.0 0.0 6.138352375 0.0 0.0 0.0 5.394364484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25124586 stress="70.94005 0.0 0.0 0.0 15.76944 0.0 0.0 0.0 76.91095" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.78663 0.0 2.69718 0.0 0.0 -0.0 -In 0.0 3.06918 2.69718 -0.0 0.0 -0.0 -In 2.78663 3.06918 0.0 -0.0 -0.0 0.0 -P 1.39331 1.53459 4.04577 0.0 0.0 -0.0 -P 4.17994 1.53459 1.34859 0.0 -0.0 0.0 -P 1.39331 4.60376 1.34859 0.0 -0.0 0.0 -P 4.17994 4.60376 4.04577 -0.0 0.0 -0.0 -8 -Lattice="5.840064574 0.0 0.0 0.0 6.241670886 0.0 0.0 0.0 5.482317169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49052576 stress="-1.76915 0.0 0.0 0.0 -42.31814 0.0 0.0 0.0 15.82486" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.92003 0.0 2.74116 0.0 -0.0 -0.0 -In 0.0 3.12084 2.74116 -0.0 -0.0 0.0 -In 2.92003 3.12084 0.0 0.0 -0.0 -0.0 -P 1.46002 1.56042 4.11174 -0.0 0.0 0.0 -P 4.38005 1.56042 1.37058 0.0 0.0 -0.0 -P 1.46002 4.68125 1.37058 -0.0 0.0 -0.0 -P 4.38005 4.68125 4.11174 0.0 -0.0 -0.0 -8 -Lattice="6.402429035 0.0 0.0 0.0 5.964852015 0.0 0.0 0.0 5.844497459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00996625 stress="-92.70375 0.0 0.0 0.0 -55.15945 0.0 0.0 0.0 -48.19614" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.20121 0.0 2.92225 0.0 0.0 -0.0 -In 0.0 2.98243 2.92225 0.0 0.0 -0.0 -In 3.20121 2.98243 0.0 -0.0 -0.0 0.0 -P 1.60061 1.49121 4.38337 0.0 0.0 -0.0 -P 4.80182 1.49121 1.46112 -0.0 0.0 -0.0 -P 1.60061 4.47364 1.46112 -0.0 0.0 -0.0 -P 4.80182 4.47364 4.38337 0.0 0.0 -0.0 -8 -Lattice="5.137480633 0.0 0.0 0.0 6.066393886 0.0 0.0 0.0 6.407004118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12342029 stress="23.81377 0.0 0.0 0.0 -14.59208 0.0 0.0 0.0 -57.02442" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.56874 0.0 3.2035 -0.0 0.0 0.0 -In 0.0 3.0332 3.2035 0.0 -0.0 -0.0 -In 2.56874 3.0332 0.0 -0.0 -0.0 -0.0 -P 1.28437 1.5166 4.80525 0.0 -0.0 0.0 -P 3.85311 1.5166 1.60175 0.0 -0.0 -0.0 -P 1.28437 4.5498 1.60175 0.0 -0.0 0.0 -P 3.85311 4.5498 4.80525 0.0 0.0 0.0 -8 -Lattice="6.2152066 0.0 0.0 0.0 6.320566481 0.0 0.0 0.0 6.436278968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.60069974 stress="-90.28367 0.0 0.0 0.0 -97.01455 0.0 0.0 0.0 -105.33535" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.1076 0.0 3.21814 0.0 0.0 0.0 -In 0.0 3.16028 3.21814 0.0 0.0 -0.0 -In 3.1076 3.16028 0.0 -0.0 0.0 0.0 -P 1.5538 1.58014 4.82721 0.0 -0.0 0.0 -P 4.6614 1.58014 1.60907 -0.0 -0.0 -0.0 -P 1.5538 4.74042 1.60907 0.0 -0.0 0.0 -P 4.6614 4.74042 4.82721 -0.0 -0.0 -0.0 -8 -Lattice="6.194390811 0.0 0.0 0.0 5.572548034 0.0 0.0 0.0 5.750845485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55416607 stress="-34.64385 0.0 0.0 0.0 16.0729 0.0 0.0 0.0 6.94008" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.0972 0.0 2.87542 -0.0 0.0 -0.0 -In 0.0 2.78627 2.87542 -0.0 -0.0 0.0 -In 3.0972 2.78627 0.0 0.0 -0.0 -0.0 -P 1.5486 1.39314 4.31313 -0.0 0.0 -0.0 -P 4.64579 1.39314 1.43771 -0.0 -0.0 -0.0 -P 1.5486 4.17941 1.43771 0.0 -0.0 -0.0 -P 4.64579 4.17941 4.31313 0.0 -0.0 0.0 -8 -Lattice="6.381036312 0.0 0.0 0.0 6.49637318 0.0 0.0 0.0 5.7962323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1201504 stress="-96.57356 0.0 0.0 0.0 -106.69116 0.0 0.0 0.0 -61.7985" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.19052 0.0 2.89812 0.0 0.0 -0.0 -In 0.0 3.24819 2.89812 -0.0 -0.0 -0.0 -In 3.19052 3.24819 0.0 0.0 0.0 0.0 -P 1.59526 1.62409 4.34717 0.0 0.0 0.0 -P 4.78578 1.62409 1.44906 0.0 -0.0 0.0 -P 1.59526 4.87228 1.44906 0.0 -0.0 0.0 -P 4.78578 4.87228 4.34717 0.0 0.0 0.0 -8 -Lattice="6.405709939 0.0 0.0 0.0 6.255300549 0.0 0.0 0.0 6.483515845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.16807589 stress="-102.91584 0.0 0.0 0.0 -93.49601 0.0 0.0 0.0 -108.3338" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.20285 0.0 3.24176 0.0 -0.0 0.0 -In 0.0 3.12765 3.24176 -0.0 0.0 -0.0 -In 3.20285 3.12765 0.0 0.0 -0.0 0.0 -P 1.60143 1.56383 4.86264 -0.0 -0.0 0.0 -P 4.80428 1.56383 1.62088 0.0 0.0 0.0 -P 1.60143 4.69148 1.62088 0.0 -0.0 0.0 -P 4.80428 4.69148 4.86264 0.0 0.0 0.0 -8 -Lattice="6.062508224 0.0 0.0 0.0 6.355159745 0.0 0.0 0.0 5.423779597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25731067 stress="-38.40453 0.0 0.0 0.0 -69.81633 0.0 0.0 0.0 -5.47819" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.03125 0.0 2.71189 0.0 -0.0 -0.0 -In 0.0 3.17758 2.71189 0.0 -0.0 0.0 -In 3.03125 3.17758 0.0 -0.0 0.0 -0.0 -P 1.51563 1.58879 4.06783 0.0 -0.0 0.0 -P 4.54688 1.58879 1.35594 -0.0 0.0 0.0 -P 1.51563 4.76637 1.35594 -0.0 0.0 0.0 -P 4.54688 4.76637 4.06783 -0.0 -0.0 0.0 -8 -Lattice="5.369496863 0.0 0.0 0.0 5.460068972 0.0 0.0 0.0 6.063202557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94132829 stress="113.43137 0.0 0.0 0.0 111.10845 0.0 0.0 0.0 55.7241" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.68475 0.0 3.0316 0.0 0.0 -0.0 -In 0.0 2.73003 3.0316 -0.0 0.0 0.0 -In 2.68475 2.73003 0.0 0.0 -0.0 0.0 -P 1.34237 1.36502 4.5474 -0.0 -0.0 0.0 -P 4.02712 1.36502 1.5158 -0.0 0.0 -0.0 -P 1.34237 4.09505 1.5158 -0.0 0.0 0.0 -P 4.02712 4.09505 4.5474 -0.0 0.0 -0.0 -8 -Lattice="5.075027259 0.0 0.0 0.0 5.526405658 0.0 0.0 0.0 6.155608168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.40288021 stress="147.75304 0.0 0.0 0.0 144.38225 0.0 0.0 0.0 71.62099" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.53751 0.0 3.0778 -0.0 0.0 0.0 -In 0.0 2.7632 3.0778 0.0 -0.0 -0.0 -In 2.53751 2.7632 0.0 0.0 0.0 0.0 -P 1.26876 1.3816 4.61671 0.0 -0.0 0.0 -P 3.80627 1.3816 1.5389 -0.0 -0.0 0.0 -P 1.26876 4.1448 1.5389 -0.0 -0.0 0.0 -P 3.80627 4.1448 4.61671 -0.0 -0.0 0.0 -8 -Lattice="6.487722637 0.0 0.0 0.0 6.067155347 0.0 0.0 0.0 6.13535711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.18998008 stress="-108.31021 0.0 0.0 0.0 -77.07025 0.0 0.0 0.0 -81.11498" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24386 0.0 3.06768 -0.0 -0.0 0.0 -In 0.0 3.03358 3.06768 -0.0 0.0 0.0 -In 3.24386 3.03358 0.0 0.0 0.0 0.0 -P 1.62193 1.51679 4.60152 0.0 0.0 -0.0 -P 4.86579 1.51679 1.53384 0.0 -0.0 -0.0 -P 1.62193 4.55037 1.53384 0.0 -0.0 -0.0 -P 4.86579 4.55037 4.60152 0.0 0.0 -0.0 -8 -Lattice="5.368089889 0.0 0.0 0.0 6.343163962 0.0 0.0 0.0 5.762461404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.32809071 stress="32.07164 0.0 0.0 0.0 -45.45437 0.0 0.0 0.0 16.98951" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.68404 0.0 2.88123 0.0 -0.0 -0.0 -In 0.0 3.17158 2.88123 0.0 0.0 0.0 -In 2.68404 3.17158 0.0 -0.0 -0.0 -0.0 -P 1.34202 1.58579 4.32185 0.0 0.0 0.0 -P 4.02607 1.58579 1.44062 -0.0 -0.0 -0.0 -P 1.34202 4.75737 1.44062 0.0 0.0 0.0 -P 4.02607 4.75737 4.32185 -0.0 -0.0 0.0 -8 -Lattice="5.698834095 0.0 0.0 0.0 6.454889636 0.0 0.0 0.0 5.543125511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26043357 stress="-0.70088 0.0 0.0 0.0 -75.13024 0.0 0.0 0.0 5.66602" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.84942 0.0 2.77156 -0.0 0.0 0.0 -In 0.0 3.22744 2.77156 0.0 0.0 0.0 -In 2.84942 3.22744 0.0 -0.0 -0.0 -0.0 -P 1.42471 1.61372 4.15734 0.0 0.0 -0.0 -P 4.27413 1.61372 1.38578 -0.0 -0.0 0.0 -P 1.42471 4.84117 1.38578 0.0 -0.0 0.0 -P 4.27413 4.84117 4.15734 -0.0 0.0 -0.0 -8 -Lattice="6.047426614 0.0 0.0 0.0 5.394476329 0.0 0.0 0.0 6.113570875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.50073488 stress="-19.0427 0.0 0.0 0.0 18.70133 0.0 0.0 0.0 -26.07485" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.02371 0.0 3.05679 0.0 0.0 0.0 -In 0.0 2.69724 3.05679 -0.0 -0.0 0.0 -In 3.02371 2.69724 0.0 -0.0 -0.0 -0.0 -P 1.51186 1.34862 4.58518 0.0 0.0 -0.0 -P 4.53557 1.34862 1.52839 -0.0 -0.0 -0.0 -P 1.51186 4.04586 1.52839 -0.0 -0.0 -0.0 -P 4.53557 4.04586 4.58518 -0.0 0.0 -0.0 -8 -Lattice="5.537903116 0.0 0.0 0.0 5.36301644 0.0 0.0 0.0 5.442353681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.54552229 stress="224.93576 0.0 0.0 0.0 233.05532 0.0 0.0 0.0 230.28635" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.76895 0.0 2.72118 -0.0 0.0 -0.0 -In 0.0 2.68151 2.72118 -0.0 0.0 -0.0 -In 2.76895 2.68151 0.0 0.0 0.0 -0.0 -P 1.38448 1.34075 4.08177 0.0 -0.0 0.0 -P 4.15343 1.34075 1.36059 -0.0 -0.0 0.0 -P 1.38448 4.02226 1.36059 0.0 -0.0 0.0 -P 4.15343 4.02226 4.08177 0.0 -0.0 0.0 -8 -Lattice="5.37895324 0.0 0.0 0.0 5.667040693 0.0 0.0 0.0 6.25924213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33313359 stress="51.05721 0.0 0.0 0.0 40.77162 0.0 0.0 0.0 -20.70609" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.68948 0.0 3.12962 0.0 -0.0 -0.0 -In 0.0 2.83352 3.12962 0.0 0.0 0.0 -In 2.68948 2.83352 0.0 0.0 -0.0 0.0 -P 1.34474 1.41676 4.69443 -0.0 0.0 0.0 -P 4.03421 1.41676 1.56481 -0.0 -0.0 -0.0 -P 1.34474 4.25028 1.56481 -0.0 0.0 0.0 -P 4.03421 4.25028 4.69443 0.0 -0.0 -0.0 -8 -Lattice="5.553159217 0.0 0.0 0.0 5.854181466 0.0 0.0 0.0 5.462597775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08884104 stress="105.11857 0.0 0.0 0.0 80.43107 0.0 0.0 0.0 109.03794" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.77658 0.0 2.7313 -0.0 0.0 -0.0 -In 0.0 2.92709 2.7313 0.0 0.0 -0.0 -In 2.77658 2.92709 0.0 0.0 -0.0 -0.0 -P 1.38829 1.46355 4.09695 0.0 0.0 -0.0 -P 4.16487 1.46355 1.36565 -0.0 -0.0 0.0 -P 1.38829 4.39064 1.36565 -0.0 -0.0 0.0 -P 4.16487 4.39064 4.09695 -0.0 -0.0 0.0 -8 -Lattice="5.164000203 0.0 0.0 0.0 6.123484806 0.0 0.0 0.0 5.802796302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14896174 stress="83.97636 0.0 0.0 0.0 23.67185 0.0 0.0 0.0 61.14606" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.582 0.0 2.9014 0.0 -0.0 0.0 -In 0.0 3.06174 2.9014 0.0 -0.0 -0.0 -In 2.582 3.06174 0.0 0.0 0.0 0.0 -P 1.291 1.53087 4.3521 -0.0 0.0 0.0 -P 3.873 1.53087 1.4507 -0.0 0.0 0.0 -P 1.291 4.59261 1.4507 -0.0 0.0 -0.0 -P 3.873 4.59261 4.3521 -0.0 0.0 0.0 -8 -Lattice="5.626260911 0.0 0.0 0.0 6.425812577 0.0 0.0 0.0 6.004405396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.11551751 stress="-27.9589 0.0 0.0 0.0 -88.71169 0.0 0.0 0.0 -48.06491" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.81313 0.0 3.0022 -0.0 0.0 -0.0 -In 0.0 3.21291 3.0022 0.0 -0.0 -0.0 -In 2.81313 3.21291 0.0 -0.0 -0.0 0.0 -P 1.40657 1.60645 4.5033 -0.0 0.0 0.0 -P 4.2197 1.60645 1.5011 -0.0 -0.0 0.0 -P 1.40657 4.81936 1.5011 -0.0 -0.0 0.0 -P 4.2197 4.81936 4.5033 0.0 0.0 0.0 -8 -Lattice="5.129697471 0.0 0.0 0.0 5.767320009 0.0 0.0 0.0 6.442046064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00238369 stress="56.78095 0.0 0.0 0.0 40.85232 0.0 0.0 0.0 -42.47399" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56485 0.0 3.22102 0.0 -0.0 -0.0 -In 0.0 2.88366 3.22102 -0.0 0.0 -0.0 -In 2.56485 2.88366 0.0 0.0 -0.0 -0.0 -P 1.28242 1.44183 4.83153 0.0 -0.0 0.0 -P 3.84727 1.44183 1.61051 0.0 -0.0 0.0 -P 1.28242 4.32549 1.61051 -0.0 0.0 0.0 -P 3.84727 4.32549 4.83153 0.0 -0.0 0.0 -8 -Lattice="5.543200707 0.0 0.0 0.0 5.927435295 0.0 0.0 0.0 5.689124146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51484545 stress="58.16765 0.0 0.0 0.0 29.53604 0.0 0.0 0.0 50.01719" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.7716 0.0 2.84456 -0.0 0.0 0.0 -In 0.0 2.96372 2.84456 -0.0 0.0 -0.0 -In 2.7716 2.96372 0.0 0.0 -0.0 0.0 -P 1.3858 1.48186 4.26684 -0.0 0.0 0.0 -P 4.1574 1.48186 1.42228 -0.0 -0.0 0.0 -P 1.3858 4.44558 1.42228 0.0 0.0 -0.0 -P 4.1574 4.44558 4.26684 0.0 -0.0 0.0 -8 -Lattice="5.418224958 0.0 0.0 0.0 5.14469084 0.0 0.0 0.0 5.852824904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.63011742 stress="219.94755 0.0 0.0 0.0 221.79648 0.0 0.0 0.0 180.91738" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.70911 0.0 2.92641 0.0 -0.0 -0.0 -In 0.0 2.57235 2.92641 0.0 0.0 -0.0 -In 2.70911 2.57235 0.0 0.0 -0.0 -0.0 -P 1.35456 1.28617 4.38962 -0.0 -0.0 0.0 -P 4.06367 1.28617 1.46321 0.0 0.0 0.0 -P 1.35456 3.85852 1.46321 -0.0 -0.0 0.0 -P 4.06367 3.85852 4.38962 -0.0 -0.0 0.0 -8 -Lattice="5.462052742 0.0 0.0 0.0 5.132835499 0.0 0.0 0.0 6.267459088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.50782974 stress="129.37155 0.0 0.0 0.0 131.15122 0.0 0.0 0.0 37.91854" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.73103 0.0 3.13373 -0.0 -0.0 0.0 -In 0.0 2.56642 3.13373 0.0 0.0 0.0 -In 2.73103 2.56642 0.0 0.0 -0.0 -0.0 -P 1.36551 1.28321 4.70059 -0.0 0.0 0.0 -P 4.09654 1.28321 1.56686 -0.0 0.0 0.0 -P 1.36551 3.84963 1.56686 0.0 0.0 -0.0 -P 4.09654 3.84963 4.70059 -0.0 0.0 -0.0 -8 -Lattice="5.159116851 0.0 0.0 0.0 5.837167486 0.0 0.0 0.0 6.224058881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.19574518 stress="66.71882 0.0 0.0 0.0 42.8693 0.0 0.0 0.0 -3.48446" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.57956 0.0 3.11203 -0.0 -0.0 0.0 -In 0.0 2.91858 3.11203 -0.0 0.0 0.0 -In 2.57956 2.91858 0.0 0.0 -0.0 -0.0 -P 1.28978 1.45929 4.66804 -0.0 -0.0 -0.0 -P 3.86934 1.45929 1.55601 0.0 -0.0 -0.0 -P 1.28978 4.37788 1.55601 0.0 0.0 -0.0 -P 3.86934 4.37788 4.66804 -0.0 0.0 -0.0 -8 -Lattice="6.183967222 0.0 0.0 0.0 5.909328794 0.0 0.0 0.0 6.457218549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44663736 stress="-81.077 0.0 0.0 0.0 -64.62832 0.0 0.0 0.0 -103.99442" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.09198 0.0 3.22861 -0.0 -0.0 0.0 -In 0.0 2.95466 3.22861 0.0 -0.0 -0.0 -In 3.09198 2.95466 0.0 0.0 -0.0 -0.0 -P 1.54599 1.47733 4.84291 0.0 0.0 0.0 -P 4.63798 1.47733 1.6143 0.0 0.0 0.0 -P 1.54599 4.432 1.6143 -0.0 0.0 0.0 -P 4.63798 4.432 4.84291 0.0 0.0 0.0 -8 -Lattice="5.976962092 0.0 0.0 0.0 5.796232786 0.0 0.0 0.0 5.449500568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51944094 stress="17.96841 0.0 0.0 0.0 35.37541 0.0 0.0 0.0 54.1069" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.98848 0.0 2.72475 -0.0 -0.0 -0.0 -In 0.0 2.89812 2.72475 -0.0 0.0 0.0 -In 2.98848 2.89812 0.0 -0.0 -0.0 0.0 -P 1.49424 1.44906 4.08713 0.0 -0.0 -0.0 -P 4.48272 1.44906 1.36238 -0.0 -0.0 -0.0 -P 1.49424 4.34717 1.36238 -0.0 -0.0 -0.0 -P 4.48272 4.34717 4.08713 0.0 -0.0 -0.0 -8 -Lattice="5.543035336 0.0 0.0 0.0 6.187252663 0.0 0.0 0.0 5.793060367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55319409 stress="16.64677 0.0 0.0 0.0 -34.09028 0.0 0.0 0.0 3.73947" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.77152 0.0 2.89653 0.0 -0.0 -0.0 -In 0.0 3.09363 2.89653 0.0 0.0 -0.0 -In 2.77152 3.09363 0.0 -0.0 -0.0 0.0 -P 1.38576 1.54681 4.3448 -0.0 -0.0 0.0 -P 4.15728 1.54681 1.44827 -0.0 0.0 0.0 -P 1.38576 4.64044 1.44827 0.0 -0.0 0.0 -P 4.15728 4.64044 4.3448 -0.0 0.0 0.0 -8 -Lattice="5.969151904 0.0 0.0 0.0 6.253439837 0.0 0.0 0.0 5.855535247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26396663 stress="-50.88117 0.0 0.0 0.0 -74.77602 0.0 0.0 0.0 -43.66223" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.98458 0.0 2.92777 -0.0 0.0 -0.0 -In 0.0 3.12672 2.92777 -0.0 0.0 -0.0 -In 2.98458 3.12672 0.0 -0.0 0.0 0.0 -P 1.49229 1.56336 4.39165 -0.0 0.0 0.0 -P 4.47686 1.56336 1.46388 0.0 -0.0 -0.0 -P 1.49229 4.69008 1.46388 -0.0 -0.0 0.0 -P 4.47686 4.69008 4.39165 0.0 0.0 0.0 -8 -Lattice="5.903810091 0.0 0.0 0.0 6.179445546 0.0 0.0 0.0 5.425204727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5080721 stress="-1.65172 0.0 0.0 0.0 -30.38897 0.0 0.0 0.0 22.86426" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.95191 0.0 2.7126 0.0 0.0 -0.0 -In 0.0 3.08972 2.7126 -0.0 0.0 0.0 -In 2.95191 3.08972 0.0 -0.0 -0.0 0.0 -P 1.47595 1.54486 4.0689 0.0 -0.0 -0.0 -P 4.42786 1.54486 1.3563 -0.0 0.0 -0.0 -P 1.47595 4.63458 1.3563 -0.0 -0.0 -0.0 -P 4.42786 4.63458 4.0689 -0.0 0.0 -0.0 -8 -Lattice="5.247098971 0.0 0.0 0.0 6.163304716 0.0 0.0 0.0 6.265147325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26933466 stress="13.63391 0.0 0.0 0.0 -34.47749 0.0 0.0 0.0 -46.4596" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.62355 0.0 3.13257 -0.0 0.0 0.0 -In 0.0 3.08165 3.13257 0.0 -0.0 0.0 -In 2.62355 3.08165 0.0 -0.0 0.0 0.0 -P 1.31177 1.54083 4.69886 0.0 -0.0 -0.0 -P 3.93532 1.54083 1.56629 0.0 0.0 -0.0 -P 1.31177 4.62248 1.56629 0.0 -0.0 -0.0 -P 3.93532 4.62248 4.69886 0.0 -0.0 0.0 -8 -Lattice="5.604587644 0.0 0.0 0.0 5.694528123 0.0 0.0 0.0 5.075585266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.530783 stress="218.16431 0.0 0.0 0.0 209.47688 0.0 0.0 0.0 229.33632" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.80229 0.0 2.53779 -0.0 -0.0 0.0 -In 0.0 2.84726 2.53779 -0.0 0.0 -0.0 -In 2.80229 2.84726 0.0 0.0 -0.0 0.0 -P 1.40115 1.42363 3.80669 -0.0 -0.0 -0.0 -P 4.20344 1.42363 1.2689 0.0 0.0 0.0 -P 1.40115 4.2709 1.2689 -0.0 -0.0 0.0 -P 4.20344 4.2709 3.80669 0.0 0.0 -0.0 -8 -Lattice="5.845265816 0.0 0.0 0.0 6.03552528 0.0 0.0 0.0 5.447313711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55583708 stress="19.51443 0.0 0.0 0.0 0.60686 0.0 0.0 0.0 41.08188" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.92263 0.0 2.72366 -0.0 -0.0 -0.0 -In 0.0 3.01776 2.72366 -0.0 0.0 0.0 -In 2.92263 3.01776 0.0 0.0 -0.0 0.0 -P 1.46132 1.50888 4.08549 -0.0 -0.0 -0.0 -P 4.38395 1.50888 1.36183 -0.0 0.0 0.0 -P 1.46132 4.52664 1.36183 -0.0 0.0 0.0 -P 4.38395 4.52664 4.08549 -0.0 0.0 -0.0 -8 -Lattice="5.279679707 0.0 0.0 0.0 5.360320773 0.0 0.0 0.0 5.919964198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13792633 stress="185.02792 0.0 0.0 0.0 183.91377 0.0 0.0 0.0 137.22234" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.63984 0.0 2.95998 -0.0 -0.0 -0.0 -In 0.0 2.68016 2.95998 0.0 -0.0 -0.0 -In 2.63984 2.68016 0.0 0.0 -0.0 0.0 -P 1.31992 1.34008 4.43997 0.0 0.0 0.0 -P 3.95976 1.34008 1.47999 -0.0 0.0 0.0 -P 1.31992 4.02024 1.47999 0.0 0.0 0.0 -P 3.95976 4.02024 4.43997 -0.0 0.0 0.0 -8 -Lattice="5.183921808 0.0 0.0 0.0 5.295214897 0.0 0.0 0.0 6.158564962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.03710464 stress="177.65792 0.0 0.0 0.0 178.1271 0.0 0.0 0.0 92.69727" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.59196 0.0 3.07928 0.0 -0.0 -0.0 -In 0.0 2.64761 3.07928 0.0 0.0 0.0 -In 2.59196 2.64761 0.0 -0.0 0.0 0.0 -P 1.29598 1.3238 4.61892 -0.0 -0.0 0.0 -P 3.88794 1.3238 1.53964 -0.0 -0.0 0.0 -P 1.29598 3.97141 1.53964 -0.0 0.0 0.0 -P 3.88794 3.97141 4.61892 -0.0 0.0 0.0 -8 -Lattice="6.118167644 0.0 0.0 0.0 6.258768863 0.0 0.0 0.0 6.175068392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.54088985 stress="-78.64809 0.0 0.0 0.0 -88.77096 0.0 0.0 0.0 -82.52329" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.05908 0.0 3.08753 -0.0 -0.0 -0.0 -In 0.0 3.12938 3.08753 0.0 -0.0 0.0 -In 3.05908 3.12938 0.0 0.0 -0.0 -0.0 -P 1.52954 1.56469 4.6313 0.0 0.0 -0.0 -P 4.58863 1.56469 1.54377 0.0 0.0 -0.0 -P 1.52954 4.69408 1.54377 0.0 0.0 -0.0 -P 4.58863 4.69408 4.6313 0.0 0.0 -0.0 -8 -Lattice="5.686792834 0.0 0.0 0.0 5.959301253 0.0 0.0 0.0 5.382774713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.29103906 stress="71.8155 0.0 0.0 0.0 45.71613 0.0 0.0 0.0 85.4987" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.8434 0.0 2.69139 -0.0 0.0 0.0 -In 0.0 2.97965 2.69139 -0.0 0.0 -0.0 -In 2.8434 2.97965 0.0 0.0 -0.0 -0.0 -P 1.4217 1.48983 4.03708 -0.0 0.0 -0.0 -P 4.26509 1.48983 1.34569 0.0 -0.0 -0.0 -P 1.4217 4.46948 1.34569 -0.0 0.0 0.0 -P 4.26509 4.46948 4.03708 0.0 0.0 -0.0 -8 -Lattice="6.422195713 0.0 0.0 0.0 5.210368041 0.0 0.0 0.0 5.689365861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05365894 stress="-40.00733 0.0 0.0 0.0 57.86851 0.0 0.0 0.0 45.85031" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.2111 0.0 2.84468 0.0 0.0 0.0 -In 0.0 2.60518 2.84468 0.0 0.0 0.0 -In 3.2111 2.60518 0.0 -0.0 -0.0 -0.0 -P 1.60555 1.30259 4.26702 0.0 0.0 -0.0 -P 4.81665 1.30259 1.42234 0.0 -0.0 -0.0 -P 1.60555 3.90778 1.42234 -0.0 -0.0 -0.0 -P 4.81665 3.90778 4.26702 -0.0 -0.0 -0.0 -8 -Lattice="5.452371457 0.0 0.0 0.0 5.678656815 0.0 0.0 0.0 5.710736321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07517253 stress="113.212 0.0 0.0 0.0 100.42856 0.0 0.0 0.0 97.79715" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.72619 0.0 2.85537 0.0 -0.0 -0.0 -In 0.0 2.83933 2.85537 -0.0 0.0 0.0 -In 2.72619 2.83933 0.0 -0.0 0.0 -0.0 -P 1.36309 1.41966 4.28305 -0.0 -0.0 0.0 -P 4.08928 1.41966 1.42768 0.0 -0.0 -0.0 -P 1.36309 4.25899 1.42768 0.0 -0.0 0.0 -P 4.08928 4.25899 4.28305 -0.0 -0.0 -0.0 -8 -Lattice="5.791678798 0.0 0.0 0.0 5.942216924 0.0 0.0 0.0 5.648700671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67858527 stress="14.3996 0.0 0.0 0.0 1.56815 0.0 0.0 0.0 23.48432" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.89584 0.0 2.82435 0.0 0.0 -0.0 -In 0.0 2.97111 2.82435 0.0 0.0 0.0 -In 2.89584 2.97111 0.0 0.0 -0.0 0.0 -P 1.44792 1.48555 4.23653 -0.0 -0.0 -0.0 -P 4.34376 1.48555 1.41218 0.0 0.0 -0.0 -P 1.44792 4.45666 1.41218 0.0 0.0 -0.0 -P 4.34376 4.45666 4.23653 0.0 -0.0 -0.0 -8 -Lattice="6.483141326 0.0 0.0 0.0 6.363597804 0.0 0.0 0.0 5.571126537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.49215139 stress="-100.30423 0.0 0.0 0.0 -88.52436 0.0 0.0 0.0 -43.01982" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.24157 0.0 2.78556 0.0 -0.0 -0.0 -In 0.0 3.1818 2.78556 0.0 0.0 -0.0 -In 3.24157 3.1818 0.0 -0.0 0.0 0.0 -P 1.62079 1.5909 4.17834 0.0 -0.0 0.0 -P 4.86236 1.5909 1.39278 -0.0 -0.0 -0.0 -P 1.62079 4.7727 1.39278 0.0 0.0 0.0 -P 4.86236 4.7727 4.17834 -0.0 -0.0 -0.0 -8 -Lattice="5.466907365 0.0 0.0 0.0 6.284114065 0.0 0.0 0.0 5.97307703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40770728 stress="1.71324 0.0 0.0 0.0 -57.03285 0.0 0.0 0.0 -24.77673" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.73345 0.0 2.98654 -0.0 0.0 0.0 -In 0.0 3.14206 2.98654 -0.0 -0.0 0.0 -In 2.73345 3.14206 0.0 0.0 0.0 0.0 -P 1.36673 1.57103 4.47981 0.0 -0.0 -0.0 -P 4.10018 1.57103 1.49327 -0.0 0.0 -0.0 -P 1.36673 4.71309 1.49327 0.0 -0.0 0.0 -P 4.10018 4.71309 4.47981 0.0 0.0 -0.0 -8 -Lattice="5.208186152 0.0 0.0 0.0 5.885134536 0.0 0.0 0.0 6.283800559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27252129 stress="46.29456 0.0 0.0 0.0 20.04496 0.0 0.0 0.0 -27.11524" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.60409 0.0 3.1419 0.0 -0.0 0.0 -In 0.0 2.94257 3.1419 -0.0 0.0 -0.0 -In 2.60409 2.94257 0.0 -0.0 -0.0 -0.0 -P 1.30205 1.47128 4.71285 0.0 0.0 0.0 -P 3.90614 1.47128 1.57095 0.0 0.0 0.0 -P 1.30205 4.41385 1.57095 0.0 0.0 0.0 -P 3.90614 4.41385 4.71285 0.0 0.0 0.0 -8 -Lattice="5.90728341 0.0 0.0 0.0 5.603936749 0.0 0.0 0.0 6.036775457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64865823 stress="-9.77208 0.0 0.0 0.0 9.14836 0.0 0.0 0.0 -21.81654" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95364 0.0 3.01839 0.0 0.0 -0.0 -In 0.0 2.80197 3.01839 -0.0 -0.0 -0.0 -In 2.95364 2.80197 0.0 0.0 0.0 -0.0 -P 1.47682 1.40098 4.52758 0.0 -0.0 0.0 -P 4.43046 1.40098 1.50919 -0.0 0.0 -0.0 -P 1.47682 4.20295 1.50919 0.0 0.0 0.0 -P 4.43046 4.20295 4.52758 0.0 -0.0 -0.0 -8 -Lattice="6.49154338 0.0 0.0 0.0 5.91684351 0.0 0.0 0.0 5.372292087" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13954779 stress="-81.59603 0.0 0.0 0.0 -18.3668 0.0 0.0 0.0 3.9013" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.24577 0.0 2.68615 -0.0 -0.0 -0.0 -In 0.0 2.95842 2.68615 -0.0 -0.0 -0.0 -In 3.24577 2.95842 0.0 0.0 -0.0 0.0 -P 1.62289 1.47921 4.02922 0.0 0.0 0.0 -P 4.86866 1.47921 1.34307 0.0 -0.0 0.0 -P 1.62289 4.43763 1.34307 -0.0 -0.0 0.0 -P 4.86866 4.43763 4.02922 0.0 -0.0 0.0 -8 -Lattice="5.125429726 0.0 0.0 0.0 6.291963067 0.0 0.0 0.0 5.882312057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16755307 stress="57.69042 0.0 0.0 0.0 -19.06845 0.0 0.0 0.0 31.60364" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.56271 0.0 2.94116 0.0 0.0 -0.0 -In 0.0 3.14598 2.94116 0.0 -0.0 0.0 -In 2.56271 3.14598 0.0 0.0 0.0 -0.0 -P 1.28136 1.57299 4.41173 -0.0 -0.0 -0.0 -P 3.84407 1.57299 1.47058 -0.0 0.0 -0.0 -P 1.28136 4.71897 1.47058 -0.0 0.0 -0.0 -P 3.84407 4.71897 4.41173 -0.0 0.0 -0.0 -8 -Lattice="6.499830023 0.0 0.0 0.0 5.414690691 0.0 0.0 0.0 5.66910538" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14767289 stress="-72.37859 0.0 0.0 0.0 23.3937 0.0 0.0 0.0 15.26182" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24992 0.0 2.83455 0.0 -0.0 -0.0 -In 0.0 2.70735 2.83455 0.0 0.0 -0.0 -In 3.24992 2.70735 0.0 -0.0 0.0 -0.0 -P 1.62496 1.35367 4.25183 -0.0 -0.0 0.0 -P 4.87487 1.35367 1.41728 0.0 0.0 0.0 -P 1.62496 4.06102 1.41728 -0.0 -0.0 0.0 -P 4.87487 4.06102 4.25183 -0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz deleted file mode 100644 index 9899b2928c..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz +++ /dev/null @@ -1,11772 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" -In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 -In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 -In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 -In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 -In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 -In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 -In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 -In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 -In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 -In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 -In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 -In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 -In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 -In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 -In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 -In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 -In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 -In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 -In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 -In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 -In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 -In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 -In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 -In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 -In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 -In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 -In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 -In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 -In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 -In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 -In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 -In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 -In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 -In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 -In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 -In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 -In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 -In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 -In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 -In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 -In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 -In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 -In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 -In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 -In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 -In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 -In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 -In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 -In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 -In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 -In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 -In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 -In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 -In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 -In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 -In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 -In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 -In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 -In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 -In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 -In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 -In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 -In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 -In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 -In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 -In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 -In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 -In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 -In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 -In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 -In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 -In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 -In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 -In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 -In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 -In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 -In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 -In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 -In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 -In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 -In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 -In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 -In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 -In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 -In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 -In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 -In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 -In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 -In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 -In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 -In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 -In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 -In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 -In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 -In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 -In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 -In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 -In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 -In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 -In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 -In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 -In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 -In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 -In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 -In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 -In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 -In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 -In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 -In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 -P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 -P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 -P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 -P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 -P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 -P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 -P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 -P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 -P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 -P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 -P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 -P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 -P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 -P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 -P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 -P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 -P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 -P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 -P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 -P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 -P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 -P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 -P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 -P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 -P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 -P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 -P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 -P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 -P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 -P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 -P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 -P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 -P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 -P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 -P 11.70959 2.9263 5.85476 -0.000633 -0.002373 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0.0 0.0 -0.000131 -P 8.78064 -0.0 0.00902 0.0 0.0 -0.000131 -P -0.0 -0.0 14.6334 0.0 0.0 0.001068 -P 0.00683 14.63628 0.00155 -0.000172 -9.6e-5 0.001891 -P 14.63628 0.00683 0.00155 -9.6e-5 -0.000172 0.001891 -P -0.0 -0.0 2.92908 0.0 0.0 0.002025 -P 17.55444 2.925 0.00155 0.000172 9.6e-5 0.001891 -P 2.925 17.55444 0.00155 9.6e-5 0.000172 0.001891 diff --git a/examples/PACKAGES/pod/InP/XYZ/aP.xyz b/examples/PACKAGES/pod/InP/XYZ/aP.xyz deleted file mode 100644 index 27feb43ce0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aP.xyz +++ /dev/null @@ -1,4578 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37160458 stress="-10.83907 -0.56188 -0.56188 -0.56188 -10.83907 -0.56188 -0.56188 -0.56188 -10.83907" pbc="T T T" -In 11.58307 11.58307 8.78506 -0.008311 -0.008311 0.025254 -In 11.58307 8.78506 11.58307 -0.008311 0.025254 -0.008311 -In 8.78506 11.58307 11.58307 0.025254 -0.008311 -0.008311 -In 11.74551 8.81161 5.86818 0.003583 0.003899 -0.011034 -In 11.74551 5.86818 8.81161 0.003583 -0.011034 0.003899 -In 8.81161 11.74551 5.86818 0.003899 0.003583 -0.011034 -In 8.81161 5.86818 11.74551 0.003899 -0.011034 0.003583 -In 5.86818 11.74551 8.81161 -0.011034 0.003583 0.003899 -In 5.86818 8.81161 11.74551 -0.011034 0.003899 0.003583 -In 8.81031 5.90119 5.90119 0.002716 -0.000331 -0.000331 -In 5.90119 8.81031 5.90119 -0.000331 0.002716 -0.000331 -In 5.90119 5.90119 8.81031 -0.000331 -0.000331 0.002716 -In 14.64297 8.78041 8.78041 9.0e-5 0.0011 0.0011 -In 8.78041 14.64297 8.78041 0.0011 9.0e-5 0.0011 -In 8.78041 8.78041 14.64297 0.0011 0.0011 9.0e-5 -In 8.78836 8.78836 2.93736 0.000469 0.000469 -0.005688 -In 8.78836 2.93736 8.78836 0.000469 -0.005688 0.000469 -In 2.93736 8.78836 8.78836 -0.005688 0.000469 0.000469 -In 14.60262 11.69631 11.69631 -0.00125 0.001409 0.001409 -In 11.69631 14.60262 11.69631 0.001409 -0.00125 0.001409 -In 11.69631 11.69631 14.60262 0.001409 0.001409 -0.00125 -In 14.64337 11.72133 5.85551 0.002142 -0.002426 -0.004977 -In 11.72133 14.64337 5.85551 -0.002426 0.002142 -0.004977 -In 14.64337 5.85551 11.72133 0.002142 -0.004977 -0.002426 -In 11.72133 5.85551 14.64337 -0.002426 -0.004977 0.002142 -In 5.85551 14.64337 11.72133 -0.004977 0.002142 -0.002426 -In 5.85551 11.72133 14.64337 -0.004977 -0.002426 0.002142 -In 14.6356 5.85588 5.85588 0.003436 -0.001918 -0.001918 -In 11.70958 11.70958 2.93118 0.00165 0.00165 -0.001858 -In 11.70958 2.93118 11.70958 0.00165 -0.001858 0.00165 -In 5.85588 14.6356 5.85588 -0.001918 0.003436 -0.001918 -In 5.85588 5.85588 14.6356 -0.001918 -0.001918 0.003436 -In 2.93118 11.70958 11.70958 -0.001858 0.00165 0.00165 -In 11.70735 5.8526 2.92582 -0.000393 -0.00284 -0.00211 -In 11.70735 2.92582 5.8526 -0.000393 -0.00211 -0.00284 -In 5.8526 11.70735 2.92582 -0.00284 -0.000393 -0.00211 -In 2.92582 11.70735 5.8526 -0.00211 -0.000393 -0.00284 -In 5.8526 2.92582 11.70735 -0.00284 -0.00211 -0.000393 -In 2.92582 5.8526 11.70735 -0.00211 -0.00284 -0.000393 -In 5.8707 5.8707 2.94983 -0.001169 -0.001169 -0.004844 -In 5.8707 2.94983 5.8707 -0.001169 -0.004844 -0.001169 -In 2.94983 5.8707 5.8707 -0.004844 -0.001169 -0.001169 -In 14.59144 14.59144 8.78428 -0.001404 -0.001404 0.010422 -In 14.59144 8.78428 14.59144 -0.001404 0.010422 -0.001404 -In 8.78428 14.59144 14.59144 0.010422 -0.001404 -0.001404 -In 14.6345 8.78236 2.92922 0.001685 0.002784 0.001956 -In 14.6345 2.92922 8.78236 0.001685 0.001956 0.002784 -In 8.78236 14.6345 2.92922 0.002784 0.001685 0.001956 -In 8.78236 2.92922 14.6345 0.002784 0.001956 0.001685 -In 2.92922 14.6345 8.78236 0.001956 0.001685 0.002784 -In 2.92922 8.78236 14.6345 0.001956 0.002784 0.001685 -In 8.78631 2.93837 2.93837 0.006191 -0.001023 -0.001023 -In 2.93837 8.78631 2.93837 -0.001023 0.006191 -0.001023 -In 2.93837 2.93837 8.78631 -0.001023 -0.001023 0.006191 -In 0.00237 11.70757 8.78464 0.00017 -0.000412 -0.000353 -In 0.00237 8.78464 11.70757 0.00017 -0.000353 -0.000412 -In 11.70757 0.00237 8.78464 -0.000412 0.00017 -0.000353 -In 8.78464 0.00237 11.70757 -0.000353 0.00017 -0.000412 -In 11.70757 8.78464 0.00237 -0.000412 -0.000353 0.00017 -In 8.78464 11.70757 0.00237 -0.000353 -0.000412 0.00017 -In 0.00443 8.78337 5.85687 0.00025 0.003417 4.8e-5 -In 0.00443 5.85687 8.78337 0.00025 4.8e-5 0.003417 -In 8.78337 0.00443 5.85687 0.003417 0.00025 4.8e-5 -In 5.85687 0.00443 8.78337 4.8e-5 0.00025 0.003417 -In 8.78337 5.85687 0.00443 0.003417 4.8e-5 0.00025 -In 5.85687 8.78337 0.00443 4.8e-5 0.003417 0.00025 -In 14.62969 14.62969 14.62969 -0.000198 -0.000198 -0.000198 -In 14.63554 14.63554 2.92114 0.003647 0.003647 -0.000899 -In 14.63554 2.92114 14.63554 0.003647 -0.000899 0.003647 -In 2.92114 14.63554 14.63554 -0.000899 0.003647 0.003647 -In 14.63709 2.92794 2.92794 -0.00026 0.001317 0.001317 -In 2.92794 14.63709 2.92794 0.001317 -0.00026 0.001317 -In 2.92794 2.92794 14.63709 0.001317 0.001317 -0.00026 -In 2.93648 2.93648 2.93648 -0.000522 -0.000522 -0.000522 -In 17.55011 14.6277 11.70567 -0.00033 0.001225 0.001582 -In 17.55011 11.70567 14.6277 -0.00033 0.001582 0.001225 -In 14.6277 17.55011 11.70567 0.001225 -0.00033 0.001582 -In 14.6277 11.70567 17.55011 0.001225 0.001582 -0.00033 -In 11.70567 17.55011 14.6277 0.001582 -0.00033 0.001225 -In 11.70567 14.6277 17.55011 0.001582 0.001225 -0.00033 -In 0.00317 14.64172 5.85711 0.000879 -0.001853 -0.004325 -In 14.64172 0.00317 5.85711 -0.001853 0.000879 -0.004325 -In 0.00317 5.85711 14.64172 0.000879 -0.004325 -0.001853 -In 14.64172 5.85711 0.00317 -0.001853 -0.004325 0.000879 -In 17.55982 11.70757 2.92439 0.001243 0.000842 -0.000602 -In 5.85711 0.00317 14.64172 -0.004325 0.000879 -0.001853 -In 5.85711 14.64172 0.00317 -0.004325 -0.001853 0.000879 -In 11.70757 17.55982 2.92439 0.000842 0.001243 -0.000602 -In 17.55982 2.92439 11.70757 0.001243 -0.000602 0.000842 -In 11.70757 2.92439 17.55982 0.000842 -0.000602 0.001243 -In 0.01024 5.85829 2.93478 -0.002668 0.000965 0.001228 -In 2.92439 17.55982 11.70757 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7.31561 4.39303 -0.003595 0.00367 0.010568 -P 13.16654 4.39303 7.31561 -0.003595 0.010568 0.00367 -P 7.31561 13.16654 4.39303 0.00367 -0.003595 0.010568 -P 4.39303 13.16654 7.31561 0.010568 -0.003595 0.00367 -P 7.31561 4.39303 13.16654 0.00367 0.010568 -0.003595 -P 4.39303 7.31561 13.16654 0.010568 0.00367 -0.003595 -P 10.24552 4.41107 4.41107 -0.002409 0.001259 0.001259 -P 4.41107 10.24552 4.41107 0.001259 -0.002409 0.001259 -P 4.41107 4.41107 10.24552 0.001259 0.001259 -0.002409 -P 16.09894 10.24693 10.24693 -0.00066 2.6e-5 2.6e-5 -P 10.24693 16.09894 10.24693 2.6e-5 -0.00066 2.6e-5 -P 10.24693 10.24693 16.09894 2.6e-5 2.6e-5 -0.00066 -P 16.10248 7.31673 7.31673 -0.001167 0.000649 0.000649 -P 13.17546 13.17546 4.38957 0.000459 0.000459 0.001418 -P 13.17546 4.38957 13.17546 0.000459 0.001418 0.000459 -P 7.31673 16.10248 7.31673 0.000649 -0.001167 0.000649 -P 7.31673 7.31673 16.10248 0.000649 0.000649 -0.001167 -P 4.38957 13.17546 13.17546 0.001418 0.000459 0.000459 -P 10.24541 7.3223 1.46815 -0.000713 0.002099 0.001337 -P 7.3223 10.24541 1.46815 0.002099 -0.000713 0.001337 -P 10.24541 1.46815 7.3223 -0.000713 0.001337 0.002099 -P 7.3223 1.46815 10.24541 0.002099 0.001337 -0.000713 -P 1.46815 10.24541 7.3223 0.001337 -0.000713 0.002099 -P 1.46815 7.3223 10.24541 0.001337 0.002099 -0.000713 -P 4.40187 4.40187 4.40187 -0.001703 -0.001703 -0.001703 -P 16.10407 13.17611 7.32205 -0.000638 0.000102 0.001125 -P 13.17611 16.10407 7.32205 0.000102 -0.000638 0.001125 -P 16.10407 7.32205 13.17611 -0.000638 0.001125 0.000102 -P 13.17611 7.32205 16.10407 0.000102 0.001125 -0.000638 -P 7.32205 16.10407 13.17611 0.001125 -0.000638 0.000102 -P 7.32205 13.17611 16.10407 0.001125 0.000102 -0.000638 -P 16.09882 10.24544 4.39365 -0.000383 0.000288 0.001278 -P 16.09882 4.39365 10.24544 -0.000383 0.001278 0.000288 -P 10.24544 16.09882 4.39365 0.000288 -0.000383 0.001278 -P 10.24544 4.39365 16.09882 0.000288 0.001278 -0.000383 -P 4.39365 16.09882 10.24544 0.001278 -0.000383 0.000288 -P 4.39365 10.24544 16.09882 0.001278 0.000288 -0.000383 -P 13.17188 10.2466 1.46604 -0.000499 0.000474 0.000873 -P 10.2466 13.17188 1.46604 0.000474 -0.000499 0.000873 -P 13.17188 1.46604 10.2466 -0.000499 0.000873 0.000474 -P 10.2466 1.46604 13.17188 0.000474 0.000873 -0.000499 -P 1.46604 13.17188 10.2466 0.000873 -0.000499 0.000474 -P 1.46604 10.2466 13.17188 0.000873 0.000474 -0.000499 -P 7.32118 4.4007 1.47575 -0.002208 0.001028 -0.000789 -P 7.32118 1.47575 4.4007 -0.002208 -0.000789 0.001028 -P 4.4007 7.32118 1.47575 0.001028 -0.002208 -0.000789 -P 4.4007 1.47575 7.32118 0.001028 -0.000789 -0.002208 -P 1.47575 7.32118 4.4007 -0.000789 -0.002208 0.001028 -P 1.47575 4.4007 7.32118 -0.000789 0.001028 -0.002208 -P 16.079 13.15938 13.15938 -0.002367 -0.006819 -0.006819 -P 13.15938 16.079 13.15938 -0.006819 -0.002367 -0.006819 -P 13.15938 13.15938 16.079 -0.006819 -0.006819 -0.002367 -P 16.10137 4.39269 4.39269 -0.00054 0.001915 0.001915 -P 4.39269 16.10137 4.39269 0.001915 -0.00054 0.001915 -P 4.39269 4.39269 16.10137 0.001915 0.001915 -0.00054 -P 13.17262 4.3905 1.46218 5.6e-5 0.001073 0.001193 -P 13.17262 1.46218 4.3905 5.6e-5 0.001193 0.001073 -P 4.3905 13.17262 1.46218 0.001073 5.6e-5 0.001193 -P 1.46218 13.17262 4.3905 0.001193 5.6e-5 0.001073 -P 4.3905 1.46218 13.17262 0.001073 0.001193 5.6e-5 -P 1.46218 4.3905 13.17262 0.001193 0.001073 5.6e-5 -P 16.07288 16.07288 10.23655 0.000661 0.000661 -0.006976 -P 16.07288 10.23655 16.07288 0.000661 -0.006976 0.000661 -P 10.23655 16.07288 16.07288 -0.006976 0.000661 0.000661 -P 16.104 7.31894 1.46937 -0.002333 0.000685 0.002714 -P 16.104 1.46937 7.31894 -0.002333 0.002714 0.000685 -P 7.31894 16.104 1.46937 0.000685 -0.002333 0.002714 -P 1.46937 16.104 7.31894 0.002714 -0.002333 0.000685 -P 7.31894 1.46937 16.104 0.000685 0.002714 -0.002333 -P 1.46937 7.31894 16.104 0.002714 0.000685 -0.002333 -P 10.24123 1.46354 1.46354 -0.003168 0.00201 0.00201 -P 1.46354 10.24123 1.46354 0.00201 -0.003168 0.00201 -P 1.46354 1.46354 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0.004932 -0.001162 -In 10.24314 10.24314 4.38898 0.00144 0.00144 -0.001356 -In 10.24314 4.38898 10.24314 0.00144 -0.001356 0.00144 -In 4.38898 10.24314 10.24314 -0.001356 0.00144 0.00144 -In 7.32245 7.32245 4.4167 -0.001872 -0.001872 -0.004991 -In 7.32245 4.4167 7.32245 -0.001872 -0.004991 -0.001872 -In 4.4167 7.32245 7.32245 -0.004991 -0.001872 -0.001872 -In 13.17013 13.17013 10.29141 0.013321 0.013321 0.013326 -In 13.17013 10.29141 13.17013 0.013321 0.013326 0.013321 -In 10.29141 13.17013 13.17013 0.013326 0.013321 0.013321 -In 13.21339 7.31292 4.34605 -0.00096 0.003553 0.001571 -In 13.21339 4.34605 7.31292 -0.00096 0.001571 0.003553 -In 7.31292 13.21339 4.34605 0.003553 -0.00096 0.001571 -In 4.34605 13.21339 7.31292 0.001571 -0.00096 0.003553 -In 7.31292 4.34605 13.21339 0.003553 0.001571 -0.00096 -In 4.34605 7.31292 13.21339 0.001571 0.003553 -0.00096 -In 10.23693 4.38473 4.38473 0.003152 -0.004687 -0.004687 -In 4.38473 10.23693 4.38473 -0.004687 0.003152 -0.004687 -In 4.38473 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0.00432 0.001846 0.000381 0.001118 -P 8.77805 11.70806 0.00432 0.000381 0.001846 0.001118 -P 17.56052 8.78345 5.85521 0.000826 -0.001969 -0.001365 -P 17.56052 5.85521 8.78345 0.000826 -0.001365 -0.001969 -P 8.78345 17.56052 5.85521 -0.001969 0.000826 -0.001365 -P 5.85521 17.56052 8.78345 -0.001365 0.000826 -0.001969 -P 8.78345 5.85521 17.56052 -0.001969 -0.001365 0.000826 -P 5.85521 8.78345 17.56052 -0.001365 -0.001969 0.000826 -P 14.63843 14.63843 14.63843 0.003232 0.003232 0.003232 -P 14.62781 14.62781 2.93371 -0.001393 -0.001393 0.002346 -P 14.62781 2.93371 14.62781 -0.001393 0.002346 -0.001393 -P 2.93371 14.62781 14.62781 0.002346 -0.001393 -0.001393 -P 14.63244 2.92489 2.92489 0.000186 0.00012 0.00012 -P 2.92489 14.63244 2.92489 0.00012 0.000186 0.00012 -P 2.92489 2.92489 14.63244 0.00012 0.00012 0.000186 -P 2.92888 2.92888 2.92888 0.000823 0.000823 0.000823 -P 0.00032 14.63719 11.70816 0.003209 0.001152 0.000307 -P 0.00032 11.70816 14.63719 0.003209 0.000307 0.001152 -P 14.63719 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1.2e-5 -0.00032 -In 5.85169 14.63555 0.00042 -0.001562 -3.8e-5 -0.00085 -In 11.71285 17.55945 2.92653 0.000391 -0.000336 -5.7e-5 -In 17.55175 2.92533 11.7125 -0.000451 -0.000935 0.00045 -In 11.70958 2.92572 0.00042 0.001562 3.8e-5 -0.00085 -In 0.00182 5.84843 2.92653 0.000336 -0.000391 -5.7e-5 -In 2.92533 17.55175 11.7125 -0.000935 -0.000451 0.00045 -In 17.55873 2.9212 5.85004 -0.000124 0.001566 -0.000475 -In 2.92572 11.70958 0.00042 3.8e-5 0.001562 -0.00085 -In 5.84843 0.00182 2.92653 -0.000391 0.000336 -5.7e-5 -In 2.9212 17.55873 5.85004 0.001566 -0.000124 -0.000475 -In 5.84582 2.91876 17.55554 -3.7e-5 0.000846 8.0e-5 -In 2.91876 5.84582 17.55554 0.000846 -3.7e-5 8.0e-5 -In 0.0 -0.0 8.77801 0.0 -0.0 0.006446 -In 0.0 8.78064 17.55112 0.0 -0.0 -5.5e-5 -In 8.78064 -0.0 17.55112 0.0 -0.0 -5.5e-5 -In 0.0 -0.0 14.63835 0.0 -0.0 0.000981 -In 0.00134 14.63695 0.00416 -7.1e-5 0.000867 -0.000184 -In 14.63695 0.00134 0.00416 0.000867 -7.1e-5 -0.000184 -In 0.0 -0.0 2.92802 0.0 -0.0 6.0e-6 -In 17.55993 2.92432 0.00416 7.1e-5 -0.000867 -0.000184 -In 2.92432 17.55993 0.00416 -0.000867 7.1e-5 -0.000184 -P 10.35846 10.35846 10.38358 0.013054 0.013054 0.017094 -P 10.32734 7.23393 7.19528 -0.00894 0.00894 0.016856 -P 7.23393 10.32734 7.19528 0.00894 -0.00894 0.016856 -P 7.20282 7.20282 10.38358 -0.013054 -0.013054 0.017094 -P 13.16864 10.27851 7.3434 0.011784 -0.003951 -0.001152 -P 13.1798 7.32464 10.24717 -0.000601 -0.005045 -0.001208 -P 10.27851 13.16864 7.3434 -0.003951 0.011784 -0.001152 -P 10.25143 7.30984 13.18025 -0.001616 0.001616 0.003155 -P 7.32464 13.1798 10.24717 -0.005045 -0.000601 -0.001208 -P 7.30984 10.25143 13.18025 0.001616 -0.001616 0.003155 -P 10.25074 10.25074 4.35775 0.00094 0.00094 -0.001754 -P 10.23664 4.38148 10.24717 0.005045 0.000601 -0.001208 -P 4.38148 10.23664 10.24717 0.000601 0.005045 -0.001208 -P 7.31053 7.31053 4.35775 -0.00094 -0.00094 -0.001754 -P 7.28276 4.39263 7.3434 0.003951 -0.011784 -0.001152 -P 4.39263 7.28276 7.3434 -0.011784 0.003951 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0.001285 -In 1.4464 4.37514 7.31055 0.000187 0.003053 -0.000399 -In 16.13471 13.18804 13.20502 -0.000409 0.003156 0.000546 -In 13.18804 16.13471 13.20502 0.003156 -0.000409 0.000546 -In 13.18126 13.18126 16.11021 0.001633 0.001633 0.001288 -In 16.08954 4.38683 4.38321 -0.000438 0.001847 -0.000148 -In 4.38683 16.08954 4.38321 0.001847 -0.000438 -0.000148 -In 4.38456 4.38456 16.08584 0.001875 0.001875 0.000145 -In 13.17305 4.40329 1.46031 0.001138 5.0e-6 0.002542 -In 13.18086 1.45598 4.38029 -0.00127 5.8e-5 1.7e-5 -In 4.40329 13.17305 1.46031 5.0e-6 0.001138 0.002542 -In 1.45598 13.18086 4.38029 5.8e-5 -0.00127 1.7e-5 -In 4.39598 1.45932 13.1778 -0.00026 0.00245 -0.000858 -In 1.45932 4.39598 13.1778 0.00245 -0.00026 -0.000858 -In 16.15994 16.15994 10.26646 -0.002054 -0.002054 -0.00115 -In 16.09711 10.25125 16.10266 -0.002297 0.001783 -0.001624 -In 10.25125 16.09711 16.10266 0.001783 -0.002297 -0.001624 -In 16.08857 7.31973 1.46686 -0.002344 -0.002149 0.003002 -In 16.10374 1.46119 7.31135 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5.85362 0.000804 -0.001407 -0.00081 -P 5.84242 2.9138 0.00024 -0.000289 0.002354 -0.001319 -P 2.9138 5.84242 0.00024 0.002354 -0.000289 -0.001319 -P 0.00755 0.00755 8.77708 -0.000589 -0.000589 0.003135 -P 17.54297 8.77303 0.00248 0.001351 0.002315 7.7e-5 -P 8.77303 17.54297 0.00248 0.002315 0.001351 7.7e-5 -P 0.00156 0.00156 14.6376 -0.000232 -0.000232 0.000992 -P 0.00223 14.63583 0.00367 -0.000245 0.000639 -0.000319 -P 14.63583 0.00223 0.00367 0.000639 -0.000245 -0.000319 -P 17.56028 17.56028 2.92803 -0.000174 -0.000174 -0.001482 -P 17.55811 2.92437 0.00028 -0.000249 -0.001161 -0.00028 -P 2.92437 17.55811 0.00028 -0.001161 -0.000249 -0.00028 diff --git a/examples/PACKAGES/pod/InP/XYZ/iP.xyz b/examples/PACKAGES/pod/InP/XYZ/iP.xyz deleted file mode 100644 index c9f03e9a98..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/iP.xyz +++ /dev/null @@ -1,21900 +0,0 @@ -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96287107 stress="-6.86713 0.68848 0.0 0.68848 -6.86713 0.0 0.0 0.0 -5.58001" pbc="T T T" -In 8.78064 8.78064 8.25678 -0.0 0.0 -0.101968 -In 11.7691 11.7691 8.71056 0.007278 0.007278 -0.008047 -In 11.78407 8.79661 11.76428 -0.010648 -0.016104 0.007421 -In 8.79661 11.78407 11.76428 -0.016104 -0.010648 0.007421 -In 11.76892 8.80402 5.74079 -0.003631 0.00783 0.00505 -In 11.67542 5.88586 8.79848 0.011785 -0.011785 -0.023763 -In 8.80402 11.76892 5.74079 0.00783 -0.003631 0.00505 -In 8.76466 5.7772 11.76428 0.016104 0.010648 0.007421 -In 5.88586 11.67542 8.79848 -0.011785 0.011785 -0.023763 -In 5.7772 8.76466 11.76428 0.010648 0.016104 0.007421 -In 8.75725 5.79235 5.74079 -0.00783 0.003631 0.00505 -In 5.79235 8.75725 5.74079 0.003631 -0.00783 0.00505 -In 5.79217 5.79217 8.71056 -0.007278 -0.007278 -0.008047 -In 14.63829 8.7864 8.76226 -0.00178 0.002427 -0.001502 -In 8.7864 14.63829 8.76226 0.002427 -0.00178 -0.001502 -In 8.78064 8.78064 14.61283 -0.0 0.0 0.00167 -In 8.78064 8.78064 2.88161 -0.0 0.0 0.005043 -In 8.77487 2.92298 8.76226 -0.002427 0.00178 -0.001502 -In 2.92298 8.77487 8.76226 0.00178 -0.002427 -0.001502 -In 14.63621 11.71064 11.70069 0.001247 0.000632 -0.004114 -In 11.71064 14.63621 11.70069 0.000632 0.001247 -0.004114 -In 11.72096 11.72096 14.64602 -0.002867 -0.002867 9.7e-5 -In 14.65078 11.71811 5.82643 -0.005073 0.000315 0.003164 -In 11.71811 14.65078 5.82643 0.000315 -0.005073 0.003164 -In 14.62587 5.85526 11.69579 0.00108 0.001746 0.002526 -In 11.70093 5.86035 14.64208 0.005265 -0.005265 0.000419 -In 5.85526 14.62587 11.69579 0.001746 0.00108 0.002526 -In 5.86035 11.70093 14.64208 -0.005265 0.005265 0.000419 -In 14.63146 5.84953 5.85033 -0.002415 3.6e-5 0.000259 -In 11.72689 11.72689 2.88405 -0.002411 -0.002411 0.004492 -In 11.70602 2.93541 11.69579 -0.001746 -0.00108 0.002526 -In 5.84953 14.63146 5.85033 3.6e-5 -0.002415 0.000259 -In 5.84031 5.84031 14.64602 0.002867 0.002867 9.7e-5 -In 2.93541 11.70602 11.69579 -0.00108 -0.001746 0.002526 -In 11.71276 5.84852 2.89252 -0.001568 0.001568 0.004538 -In 11.71175 2.92981 5.85033 -3.6e-5 0.002415 0.000259 -In 5.84852 11.71276 2.89252 0.001568 -0.001568 0.004538 -In 2.92981 11.71175 5.85033 0.002415 -3.6e-5 0.000259 -In 5.85063 2.92507 11.70069 -0.000632 -0.001247 -0.004114 -In 2.92507 5.85063 11.70069 -0.001247 -0.000632 -0.004114 -In 5.83439 5.83439 2.88405 0.002411 0.002411 0.004492 -In 5.84317 2.91049 5.82643 -0.000315 0.005073 0.003164 -In 2.91049 5.84317 5.82643 0.005073 -0.000315 0.003164 -In 14.65699 14.65699 8.77047 -0.002189 -0.002189 -0.008561 -In 14.67346 8.78023 14.6632 0.004344 -0.013592 0.000147 -In 8.78023 14.67346 14.6632 -0.013592 0.004344 0.000147 -In 14.65886 8.78712 2.88949 -0.00307 0.006655 0.001101 -In 14.62323 2.93805 8.76608 0.001465 -0.001465 -0.004069 -In 8.78712 14.65886 2.88949 0.006655 -0.00307 0.001101 -In 8.78105 2.88781 14.6632 0.013592 -0.004344 0.000147 -In 2.93805 14.62323 8.76608 -0.001465 0.001465 -0.004069 -In 2.88781 8.78105 14.6632 -0.004344 0.013592 0.000147 -In 8.77416 2.90241 2.88949 -0.006655 0.00307 0.001101 -In 2.90241 8.77416 2.88949 0.00307 -0.006655 0.001101 -In 2.90428 2.90428 8.77047 0.002189 0.002189 -0.008561 -In 0.00109 11.70808 8.76908 -0.000609 -4.9e-5 -0.0021 -In 0.0 8.78064 11.69474 -0.0 0.0 -0.000974 -In 11.70808 0.00109 8.76908 -4.9e-5 -0.000609 -0.0021 -In 8.78064 0.0 11.69474 -0.0 0.0 -0.000974 -In 11.71564 8.78371 17.53954 -0.001385 -0.000856 0.003792 -In 8.78371 11.71564 17.53954 -0.000856 -0.001385 0.003792 -In 0.0 8.78064 5.83721 -0.0 0.0 0.003043 -In 17.56018 5.8532 8.76908 0.000609 4.9e-5 -0.0021 -In 8.78064 0.0 5.83721 -0.0 0.0 0.003043 -In 5.8532 17.56018 8.76908 4.9e-5 0.000609 -0.0021 -In 8.77756 5.84564 17.53954 0.000856 0.001385 0.003792 -In 5.84564 8.77756 17.53954 0.001385 0.000856 0.003792 -In 14.64097 14.64097 14.61855 -0.000771 -0.000771 0.00127 -In 14.64472 14.64472 2.91365 -0.001457 -0.001457 0.002143 -In 14.63184 2.92944 14.61634 -0.000393 0.000393 0.000877 -In 2.92944 14.63184 14.61634 0.000393 -0.000393 0.000877 -In 14.63699 2.92428 2.91851 0.001454 -0.001454 -0.000948 -In 2.92428 14.63699 2.91851 -0.001454 0.001454 -0.000948 -In 2.92031 2.92031 14.61855 0.000771 0.000771 0.00127 -In 2.91656 2.91656 2.91365 0.001457 0.001457 0.002143 -In 0.00729 14.63565 11.69289 0.000178 -0.00125 -0.001668 -In 0.00462 11.71452 14.61458 0.00133 -0.003328 0.002166 -In 14.63565 0.00729 11.69289 -0.00125 0.000178 -0.001668 -In 14.65092 11.71971 17.54943 -0.002466 -0.002126 0.004248 -In 11.71452 0.00462 14.61458 -0.003328 0.00133 0.002166 -In 11.71971 14.65092 17.54943 -0.002126 -0.002466 0.004248 -In 0.00465 14.63806 5.84402 -0.00212 0.000753 0.000763 -In 14.63806 0.00465 5.84402 0.000753 -0.00212 0.000763 -In 17.55665 5.84675 14.61458 -0.00133 0.003328 0.002166 -In 14.6416 5.84558 17.54928 0.000711 -0.000208 0.000916 -In 0.00849 11.71601 2.91856 -0.003064 0.001029 0.000875 -In 5.84675 17.55665 14.61458 0.003328 -0.00133 0.002166 -In 5.84558 14.6416 17.54928 -0.000208 0.000711 0.000916 -In 11.71601 0.00849 2.91856 0.001029 -0.003064 0.000875 -In 17.55398 2.92562 11.69289 -0.000178 0.00125 -0.001668 -In 11.7157 2.91967 17.54928 0.000208 -0.000711 0.000916 -In 17.55278 5.84527 2.91856 0.003064 -0.001029 0.000875 -In 2.92562 17.55398 11.69289 0.00125 -0.000178 -0.001668 -In 17.55662 2.92321 5.84402 0.00212 -0.000753 0.000763 -In 2.91967 11.7157 17.54928 -0.000711 0.000208 0.000916 -In 5.84527 17.55278 2.91856 -0.001029 0.003064 0.000875 -In 2.92321 17.55662 5.84402 -0.000753 0.00212 0.000763 -In 5.84156 2.91035 17.54943 0.002126 0.002466 0.004248 -In 2.91035 5.84156 17.54943 0.002466 0.002126 0.004248 -In 0.0 0.0 8.76527 -0.0 0.0 -0.005997 -In 0.0 8.78064 0.00158 -0.0 0.0 0.00108 -In 8.78064 0.0 0.00158 -0.0 0.0 0.00108 -In 0.0 0.0 14.61812 -0.0 0.0 0.001209 -In 0.00381 14.63857 17.54593 -0.001038 -0.000717 0.001707 -In 14.63857 0.00381 17.54593 -0.000717 -0.001038 0.001707 -In 0.0 0.0 2.91478 -0.0 0.0 0.000546 -In 17.55746 2.9227 17.54593 0.001038 0.000717 0.001707 -In 2.9227 17.55746 17.54593 0.000717 0.001038 0.001707 -P 8.78064 8.78064 10.63344 -0.0 0.0 0.064223 -P 10.46144 10.46144 10.41056 -0.023301 -0.023301 0.014847 -P 10.32598 7.23529 7.10914 -0.007094 0.007094 0.025316 -P 7.23529 10.32598 7.10914 0.007094 -0.007094 0.025316 -P 7.09983 7.09983 10.41056 0.023301 0.023301 0.014847 -P 13.18529 10.24178 7.2739 -0.001063 0.000487 -0.000774 -P 13.16961 7.33549 10.23208 -0.000621 -0.000389 0.003622 -P 10.24178 13.18529 7.2739 0.000487 -0.001063 -0.000774 -P 10.25314 7.30814 13.16264 -0.006667 0.006667 -0.012638 -P 7.33549 13.16961 10.23208 -0.000389 -0.000621 0.003622 -P 7.30814 10.25314 13.16264 0.006667 -0.006667 -0.012638 -P 10.2546 10.2546 4.32877 -0.000455 -0.000455 -0.000452 -P 10.22578 4.39166 10.23208 0.000389 0.000621 0.003622 -P 4.39166 10.22578 10.23208 0.000621 0.000389 0.003622 -P 7.30668 7.30668 4.32877 0.000455 0.000455 -0.000452 -P 7.3195 4.37599 7.2739 -0.000487 0.001063 -0.000774 -P 4.37599 7.3195 7.2739 0.001063 -0.000487 -0.000774 -P 13.20028 13.20028 10.23112 -0.005383 -0.005383 0.0078 -P 13.23013 10.26242 13.22896 -0.008422 0.010486 -0.008598 -P 10.26242 13.23013 13.22896 0.010486 -0.008422 -0.008598 -P 13.2111 7.30225 4.33204 -0.002363 -0.006362 0.000724 -P 13.14737 4.4139 7.32257 0.004528 -0.004528 -0.003724 -P 7.30225 13.2111 4.33204 -0.006362 -0.002363 0.000724 -P 4.4139 13.14737 7.32257 -0.004528 0.004528 -0.003724 -P 7.29885 4.33115 13.22896 -0.010486 0.008422 -0.008598 -P 4.33115 7.29885 13.22896 0.008422 -0.010486 -0.008598 -P 10.25903 4.35018 4.33204 0.006362 0.002363 0.000724 -P 4.35018 10.25903 4.33204 0.002363 0.006362 0.000724 -P 4.36099 4.36099 10.23112 0.005383 0.005383 0.0078 -P 16.09614 10.24674 10.23159 -0.000385 -0.000914 0.002078 -P 10.24674 16.09614 10.23159 -0.000914 -0.000385 0.002078 -P 10.24452 10.24452 16.08278 -5.3e-5 -5.3e-5 -0.003331 -P 16.09898 7.31839 7.30292 0.001263 -0.001613 0.000161 -P 13.17855 13.17855 4.36986 -0.000176 -0.000176 -0.001605 -P 13.1636 4.39767 13.16516 -0.00106 0.00106 -9.1e-5 -P 7.31839 16.09898 7.30292 -0.001613 0.001263 0.000161 -P 7.31675 7.31675 16.08278 5.3e-5 5.3e-5 -0.003331 -P 4.39767 13.1636 13.16516 0.00106 -0.00106 -9.1e-5 -P 10.24851 7.31276 1.43509 0.000724 -0.000724 -0.003849 -P 7.31276 10.24851 1.43509 -0.000724 0.000724 -0.003849 -P 10.24288 1.4623 7.30292 0.001613 -0.001263 0.000161 -P 7.31454 1.46513 10.23159 0.000914 0.000385 0.002078 -P 1.4623 10.24288 7.30292 -0.001263 0.001613 0.000161 -P 1.46513 7.31454 10.23159 0.000385 0.000914 0.002078 -P 4.38272 4.38272 4.36986 0.000176 0.000176 -0.001605 -P 16.10264 13.17577 7.30501 -0.00099 9.0e-5 0.001783 -P 13.17577 16.10264 7.30501 9.0e-5 -0.00099 0.001783 -P 16.09704 7.31736 13.15754 -0.002571 0.001823 0.001549 -P 13.1855 7.31217 16.09561 -0.001181 0.00335 -0.004672 -P 7.31736 16.09704 13.15754 0.001823 -0.002571 0.001549 -P 7.31217 13.1855 16.09561 0.00335 -0.001181 -0.004672 -P 16.10668 10.24683 4.3701 -0.000884 -0.002272 -0.001884 -P 16.09225 4.39409 10.23153 0.000143 -5.9e-5 0.001502 -P 10.24683 16.10668 4.3701 -0.002272 -0.000884 -0.001884 -P 10.2491 4.37577 16.09561 -0.00335 0.001181 -0.004672 -P 4.39409 16.09225 10.23153 -5.9e-5 0.000143 0.001502 -P 4.37577 10.2491 16.09561 0.001181 -0.00335 -0.004672 -P 13.18428 10.24835 1.43746 0.000157 -0.001396 -0.001719 -P 10.24835 13.18428 1.43746 -0.001396 0.000157 -0.001719 -P 13.16719 1.46903 10.23153 5.9e-5 -0.000143 0.001502 -P 10.24391 1.46423 13.15754 -0.001823 0.002571 0.001549 -P 1.46903 13.16719 10.23153 -0.000143 5.9e-5 0.001502 -P 1.46423 10.24391 13.15754 0.002571 -0.001823 0.001549 -P 7.31292 4.377 1.43746 0.001396 -0.000157 -0.001719 -P 7.31444 1.45459 4.3701 0.002272 0.000884 -0.001884 -P 4.377 7.31292 1.43746 -0.000157 0.001396 -0.001719 -P 4.3855 1.45864 7.30501 -9.0e-5 0.00099 0.001783 -P 1.45459 7.31444 4.3701 0.000884 0.002272 -0.001884 -P 1.45864 4.3855 7.30501 0.00099 -9.0e-5 0.001783 -P 16.1029 13.17848 13.15484 -0.000977 -0.000112 0.001843 -P 13.17848 16.1029 13.15484 -0.000112 -0.000977 0.001843 -P 13.1869 13.1869 16.09779 0.000942 0.000942 -0.001718 -P 16.09279 4.38643 4.38614 -0.000557 0.000635 -0.00173 -P 4.38643 16.09279 4.38614 0.000635 -0.000557 -0.00173 -P 4.37438 4.37438 16.09779 -0.000942 -0.000942 -0.001718 -P 13.18086 4.38041 1.44657 -7.0e-5 7.0e-5 -0.001142 -P 13.17484 1.46848 4.38614 -0.000635 0.000557 -0.00173 -P 4.38041 13.18086 1.44657 7.0e-5 -7.0e-5 -0.001142 -P 1.46848 13.17484 4.38614 0.000557 -0.000635 -0.00173 -P 4.38279 1.45838 13.15484 0.000112 0.000977 0.001843 -P 1.45838 4.38279 13.15484 0.000977 0.000112 0.001843 -P 16.11004 16.11004 10.23732 -0.001552 -0.001552 0.002317 -P 16.12578 10.25653 16.10382 -0.002664 0.002115 -0.002657 -P 10.25653 16.12578 16.10382 0.002115 -0.002664 -0.002657 -P 16.10565 7.3077 1.44683 0.001212 -0.001183 -0.002718 -P 16.09298 1.46829 7.31111 -0.000197 0.000197 0.001981 -P 7.3077 16.10565 1.44683 -0.001183 0.001212 -0.002718 -P 1.46829 16.09298 7.31111 0.000197 -0.000197 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5.85623 17.55842 8.78055 0.000333 -0.000241 0.001511 -P 8.78052 5.84828 0.00776 -0.001048 0.000458 -0.001399 -P 5.84865 8.78019 0.00701 0.001358 -9.3e-5 -0.001056 -P 14.63822 14.6434 14.63433 -1.6e-5 -0.000958 0.000963 -P 14.63252 14.63846 2.93024 0.000774 7.5e-5 -0.000875 -P 14.63131 2.92543 14.63458 0.001941 -0.00054 0.000547 -P 2.92996 14.63585 14.63458 -0.001941 0.00054 0.000547 -P 14.63194 2.92143 2.92413 0.000678 0.000533 0.001438 -P 2.92934 14.63984 2.92413 -0.000678 -0.000533 0.001438 -P 2.92306 2.91788 14.63433 1.6e-5 0.000958 0.000963 -P 2.92875 2.92282 2.93024 -0.000774 -7.5e-5 -0.000875 -P 0.0036 14.6423 11.70921 0.00077 -0.001551 0.001265 -P 0.00385 11.71455 14.64008 -0.000616 0.00125 -0.00176 -P 14.63185 0.00838 11.70761 0.000634 -7.1e-5 0.002144 -P 14.63731 11.71806 0.00028 -0.000656 -7.1e-5 -0.00024 -P 11.70672 0.00679 14.6351 0.002723 -0.000565 -0.000541 -P 11.71071 14.64339 0.00115 0.000978 -0.001769 -8.6e-5 -P 0.00355 14.64498 5.84969 0.000318 -0.00335 -0.00021 -P 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0.0 -0.0 0.000282 -P 8.78064 -0.0 17.55654 0.0 -0.0 -1.5e-5 -P 0.0 -0.0 14.6348 0.0 -0.0 0.000597 -P 0.00087 14.63824 0.00101 -0.000368 -9.0e-6 0.000234 -P 14.63448 0.00051 0.00149 0.000492 -0.000193 5.2e-5 -P 0.0 -0.0 2.92715 0.0 -0.0 0.000217 -P 17.5604 2.92303 0.00101 0.000368 9.0e-6 0.000234 -P 2.92679 17.56076 0.00149 -0.000492 0.000193 5.2e-5 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz deleted file mode 100644 index 834377f64e..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz +++ /dev/null @@ -1,7986 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.11837333 stress="-2.65866 8.52457 1.06957 8.52457 -2.65866 1.06957 1.06957 1.06957 0.10185" pbc="T T T" -In 8.78064 8.78064 8.93868 0.005701 0.005701 -0.688256 -In 10.32711 10.32711 10.30479 0.434781 0.434781 0.449786 -In 10.21432 7.34695 7.06001 0.071688 -0.082499 0.053605 -In 7.34695 10.21432 7.06001 -0.082499 0.071688 0.053605 -In 7.23416 7.23416 10.30479 -0.440334 -0.440334 0.438125 -In 1.47047 10.27595 7.34102 -0.000661 -0.037101 -0.033677 -In 1.42895 7.35862 10.25156 0.006525 -0.047337 -0.031616 -In 10.27595 1.47047 7.34102 -0.037101 -0.000661 -0.033677 -In 10.23622 7.32506 1.45972 0.010948 -0.014861 -0.023087 -In 7.35862 1.42895 10.25156 -0.047337 0.006525 -0.031616 -In 7.32506 10.23622 1.45972 -0.014861 0.010948 -0.023087 -In 10.27219 10.27219 4.328 -0.182298 -0.182298 0.276073 -In 10.20266 4.42481 10.25156 0.174714 -0.086332 0.100009 -In 4.42481 10.20266 10.25156 -0.086332 0.174714 0.100009 -In 7.28909 7.28909 4.328 0.183634 0.183634 0.267614 -In 7.28533 4.38329 7.34102 0.123976 0.007538 0.0525 -In 4.38329 7.28533 7.34102 0.007538 0.123976 0.0525 -In 1.51728 1.51728 10.26018 0.024994 0.024994 0.038546 -In 1.50489 10.25989 1.51402 0.00883 0.030523 -0.079162 -In 10.25989 1.50489 1.51402 0.030523 0.00883 -0.079162 -In 1.49747 7.31886 4.3511 -0.158014 -0.125619 0.199457 -In 1.4068 4.44696 7.33078 0.106754 -0.051646 0.124741 -In 7.31886 1.49747 4.3511 -0.125619 -0.158014 0.199457 -In 4.44696 1.4068 7.33078 -0.051646 0.106754 0.124741 -In 7.30138 4.34887 1.51402 -0.169777 0.09229 -0.222328 -In 4.34887 7.30138 1.51402 0.09229 -0.169777 -0.222328 -In 10.24242 4.35628 4.3511 0.278623 0.279647 0.343256 -In 4.35628 10.24242 4.3511 0.279647 0.278623 0.343256 -In 4.33648 4.33648 10.26018 0.285819 0.285819 0.339922 -In 1.47335 1.47335 4.39081 0.114123 0.114123 0.117424 -In 1.45411 4.39964 1.46027 0.11164 0.070428 0.054523 -In 4.39964 1.45411 1.46027 0.070428 0.11164 0.054523 -In 4.38041 4.38041 4.39081 -0.024136 -0.024136 0.329612 -P 0.06954 0.06954 8.81414 -0.070453 -0.070453 -0.02401 -P 0.04228 8.81699 0.07112 -0.052148 0.003402 -0.020303 -P 8.81699 0.04228 0.07112 0.003402 -0.052148 -0.020303 -P 0.06023 8.83624 5.78206 -0.000439 -0.014721 0.018941 -P 11.59534 5.96594 8.76514 0.094851 -0.098198 -0.03985 -P 8.83624 0.06023 5.78206 -0.014721 -0.000439 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4.40728 10.23627 10.23307 -0.005046 0.013432 0.005879 -In 7.29307 7.29307 4.35316 0.03244 0.03244 0.015512 -In 7.31594 4.39287 7.32471 0.005341 -0.006603 0.006066 -In 4.39287 7.31594 7.32471 -0.006603 0.005341 0.006066 -In 1.47839 1.47839 10.25336 0.011386 0.011386 -0.001186 -In 1.50814 10.26909 1.47493 -0.017616 -0.021901 0.017757 -In 10.26909 1.50814 1.47493 -0.021901 -0.017616 0.017757 -In 1.48277 7.31517 4.38036 -0.003609 -0.016481 -0.013165 -In 1.47262 4.38474 7.32666 -0.012431 0.009887 -0.002936 -In 7.31517 1.48277 4.38036 -0.016481 -0.003609 -0.013165 -In 4.38474 1.47262 7.32666 0.009887 -0.012431 -0.002936 -In 7.29884 4.3465 1.47695 0.015211 0.025687 0.008929 -In 4.3465 7.29884 1.47695 0.025687 0.015211 0.008929 -In 10.24983 4.37458 4.37783 0.015128 -0.005111 -0.011586 -In 4.37458 10.24983 4.37783 -0.005111 0.015128 -0.011586 -In 4.37719 4.37719 10.25027 -0.012513 -0.012513 -0.001973 -In 1.47572 1.47572 4.41334 -0.006719 -0.006719 -0.030803 -In 1.46335 4.39461 1.47064 -0.001354 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0.63106 -2.40387 -0.10014 -0.10014 -0.10014 -1.10629" pbc="T T T" -In 8.78464 8.78464 8.82404 -0.010422 -0.010422 -0.036866 -In 10.33777 10.33777 10.37442 0.000355 0.000355 0.011034 -In 10.30221 7.26366 7.17911 0.009259 -0.027689 0.016751 -In 7.26366 10.30221 7.17911 -0.027689 0.009259 0.016751 -In 7.22919 7.22919 10.37328 0.003339 0.003339 0.003143 -In 1.46394 10.24425 7.32388 0.005533 0.019002 0.001326 -In 1.45442 7.3251 10.23652 0.001693 -0.021344 0.000736 -In 10.24425 1.46394 7.32388 0.019002 0.005533 0.001326 -In 10.2436 7.32127 1.47109 0.003118 -0.00919 0.022017 -In 7.3251 1.45442 10.23652 -0.021344 0.001693 0.000736 -In 7.32127 10.2436 1.47109 -0.00919 0.003118 0.022017 -In 10.26968 10.26968 4.35632 -0.044761 -0.044761 0.007619 -In 10.23634 4.40559 10.23313 0.019697 -0.002414 0.006761 -In 4.40559 10.23634 10.23313 -0.002414 0.019697 0.006761 -In 7.29505 7.29505 4.35578 0.030574 0.030574 0.008449 -In 7.31831 4.39374 7.32284 -0.009467 0.005253 0.013283 -In 4.39374 7.31831 7.32284 0.005253 -0.009467 0.013283 -In 1.47605 1.47605 10.25355 0.013565 0.013565 -0.008868 -In 1.50655 10.26816 1.47553 -0.016268 -0.027945 0.016756 -In 10.26816 1.50655 1.47553 -0.027945 -0.016268 0.016756 -In 1.48295 7.31624 4.3805 -0.010433 -0.032138 -0.00828 -In 1.47726 4.38082 7.32285 -0.031302 0.023866 -0.005152 -In 7.31624 1.48295 4.3805 -0.032138 -0.010433 -0.00828 -In 4.38082 1.47726 7.32285 0.023866 -0.031302 -0.005152 -In 7.30108 4.34967 1.47796 0.001243 0.013173 -0.000881 -In 4.34967 7.30108 1.47796 0.013173 0.001243 -0.000881 -In 10.24957 4.37522 4.378 0.012504 -0.01405 -0.018079 -In 4.37522 10.24957 4.378 -0.01405 0.012504 -0.018079 -In 4.38078 4.38078 10.25051 -0.035956 -0.035956 -0.017263 -In 1.47366 1.47366 4.40831 -0.004298 -0.004298 -0.003776 -In 1.4644 4.39196 1.47167 -0.002693 0.018172 -0.007889 -In 4.39196 1.4644 1.47167 0.018172 -0.002693 -0.007889 -In 4.38269 4.38269 4.40456 0.017795 0.017795 0.004185 -P 0.02361 0.02361 8.78606 0.015841 0.015841 0.030192 -P 0.04794 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7.31656 1.47587 0.004912 -0.005919 -0.013087 -In 7.31896 1.45913 10.23679 -0.001192 0.018123 0.00341 -In 7.31656 10.24903 1.47587 -0.005919 0.004912 -0.013087 -In 10.25104 10.25104 4.36993 0.004141 0.004141 0.021077 -In 10.24441 4.39988 10.23448 0.003732 -0.020496 0.010219 -In 4.39988 10.24441 10.23448 -0.020496 0.003732 0.010219 -In 7.31423 7.31423 4.37087 -0.006149 -0.006149 0.02362 -In 7.32103 4.39713 7.31929 -0.002743 -0.006502 0.011529 -In 4.39713 7.32103 7.31929 -0.006502 -0.002743 0.011529 -In 1.47719 1.47719 10.25132 -0.002384 -0.002384 -0.003307 -In 1.49797 10.2564 1.48141 -0.013152 -0.000891 -0.002072 -In 10.2564 1.49797 1.48141 -0.000891 -0.013152 -0.002072 -In 1.48435 7.3088 4.37709 0.002319 0.00284 -0.000252 -In 1.4807 4.3767 7.3103 0.008077 -0.010975 0.003657 -In 7.3088 1.48435 4.37709 0.00284 0.002319 -0.000252 -In 4.3767 1.4807 7.3103 -0.010975 0.008077 0.003657 -In 7.30894 4.36126 1.48143 -0.003401 0.006116 -0.005171 -In 4.36126 7.30894 1.48143 0.006116 -0.003401 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10.23741 -0.002662 -0.003288 0.002511 -In 10.24387 1.46157 7.3235 0.001024 0.000264 -0.003242 -In 10.25179 7.31396 1.47307 -0.004586 0.004423 0.000629 -In 7.31787 1.46495 10.23741 -0.003288 -0.002662 0.002511 -In 7.31396 10.25179 1.47307 0.004423 -0.004586 0.000629 -In 10.24696 10.24696 4.38142 0.002929 0.002929 -0.003425 -In 10.24673 4.39291 10.2362 0.003889 0.002105 0.005159 -In 4.39291 10.24673 10.2362 0.002105 0.003889 0.005159 -In 7.31892 7.31892 4.38178 -0.003816 -0.003816 -0.001696 -In 7.32003 4.3962 7.3226 -0.002607 -0.002414 -0.00695 -In 4.3962 7.32003 7.3226 -0.002414 -0.002607 -0.00695 -In 1.47871 1.47871 10.24809 -0.000898 -0.000898 0.008997 -In 1.49085 10.25448 1.48229 -0.001127 0.004723 -0.00252 -In 10.25448 1.49085 1.48229 0.004723 -0.001127 -0.00252 -In 1.48708 7.30638 4.3765 0.00258 0.00796 -0.004741 -In 1.48251 4.37419 7.30861 0.000211 0.002662 0.006938 -In 7.30638 1.48708 4.3765 0.00796 0.00258 -0.004741 -In 4.37419 1.48251 7.30861 0.002662 0.000211 0.006938 -In 7.30936 4.36708 1.48129 0.001158 0.003003 0.002135 -In 4.36708 7.30936 1.48129 0.003003 0.001158 0.002135 -In 10.25727 4.36945 4.37603 -0.002353 0.001094 -0.000944 -In 4.36945 10.25727 4.37603 0.001094 -0.002353 -0.000944 -In 4.37845 4.37845 10.24821 0.002038 0.002038 0.007267 -In 1.4632 1.4632 4.39008 0.002977 0.002977 0.002323 -In 1.46748 4.38926 1.46136 -0.004396 0.000738 -0.004112 -In 4.38926 1.46748 1.46136 0.000738 -0.004396 -0.004112 -In 4.3931 4.3931 4.3879 -0.003025 -0.003025 0.00261 -P 0.02114 0.02114 8.79017 0.003487 0.003487 -0.001855 -P 0.04509 8.77345 0.04418 -0.007014 0.000509 -0.002469 -P 8.77345 0.04509 0.04418 0.000509 -0.007014 -0.002469 -P 0.03938 8.78833 5.81213 -0.000139 -0.003999 0.000109 -P 0.0281 5.82994 8.77059 -8.2e-5 -0.001027 0.00951 -P 8.78833 0.03938 5.81213 -0.003999 -0.000139 0.000109 -P 8.79249 5.81275 0.0445 -0.00518 0.006499 -0.005347 -P 5.82994 0.0281 8.77059 -0.001027 -8.2e-5 0.00951 -P 5.81275 8.79249 0.0445 0.006499 -0.00518 -0.005347 -P 8.7774 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2.92893 8.78228 -0.003283 -0.003283 -0.007913 -P 2.92896 8.78189 2.93139 -0.002993 -0.004329 -0.002435 -P 8.78189 2.92896 2.93139 -0.004329 -0.002993 -0.002435 -P 2.9275 2.9275 2.92749 0.003756 0.003756 0.006568 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35003174 stress="-2.16221 -0.11306 0.04004 -0.11306 -2.16221 0.04004 0.04004 0.04004 -1.42321" pbc="T T T" -In 8.78264 8.78264 8.78601 -0.003854 -0.003854 -0.002539 -In 10.32764 10.32764 10.36852 0.011104 0.011104 -0.006488 -In 10.32821 7.23706 7.20681 0.008193 -0.007109 0.001084 -In 7.23706 10.32821 7.20681 -0.007109 0.008193 0.001084 -In 7.23632 7.23632 10.36936 -0.00478 -0.00478 -0.008894 -In 1.46152 10.24395 7.32355 0.000728 0.001006 -0.003456 -In 1.46507 7.31789 10.2374 -0.002586 -0.003875 0.002948 -In 10.24395 1.46152 7.32355 0.001006 0.000728 -0.003456 -In 10.25182 7.31392 1.47301 -0.004459 0.004435 0.000482 -In 7.31789 1.46507 10.2374 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10.25733 4.37604 0.000874 -0.002316 -0.000957 -In 4.37842 4.37842 10.24809 0.002183 0.002183 0.008405 -In 1.46322 1.46322 4.38995 0.003128 0.003128 0.002278 -In 1.46757 4.38921 1.46129 -0.004701 0.000903 -0.004621 -In 4.38921 1.46757 1.46129 0.000903 -0.004701 -0.004621 -In 4.39306 4.39306 4.38782 -0.003068 -0.003068 0.00266 -P 0.02122 0.02122 8.79015 0.00341 0.00341 -0.001618 -P 0.04509 8.77348 0.04398 -0.007606 0.000247 -0.001559 -P 8.77348 0.04509 0.04398 0.000247 -0.007606 -0.001559 -P 0.03944 8.7883 5.81224 -0.000111 -0.004457 -0.000143 -P 0.02819 5.82983 8.77071 -6.7e-5 -0.000743 0.00934 -P 8.7883 0.03944 5.81224 -0.004457 -0.000111 -0.000143 -P 8.79248 5.81273 0.04431 -0.005229 0.007185 -0.004724 -P 5.82983 0.02819 8.77071 -0.000743 -6.7e-5 0.00934 -P 5.81273 8.79248 0.04431 0.007185 -0.005229 -0.004724 -P 8.77748 5.81816 5.81262 -0.001905 -0.000225 -0.00284 -P 5.81816 8.77748 5.81262 -0.000225 -0.001905 -0.00284 -P 5.83599 5.83599 8.79037 -0.003941 -0.003941 -0.002848 -P 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2.92752 2.92752 2.92738 0.003625 0.003625 0.007197 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35006895 stress="-2.13899 -0.08189 -0.01199 -0.08189 -2.13899 -0.01199 -0.01199 -0.01199 -1.46582" pbc="T T T" -In 8.78205 8.78205 8.78495 0.001931 0.001931 -0.005474 -In 10.32924 10.32924 10.36626 0.000868 0.000868 -0.009254 -In 10.33015 7.23527 7.20747 0.000293 -0.002623 0.005193 -In 7.23527 10.33015 7.20747 -0.002623 0.000293 0.005193 -In 7.23548 7.23548 10.36646 -0.002336 -0.002336 -0.008178 -In 1.46135 10.24448 7.32336 0.004109 -0.002296 -0.005203 -In 1.4654 7.31747 10.23773 -9.8e-5 0.004001 0.003353 -In 10.24448 1.46135 7.32336 -0.002296 0.004109 -0.005203 -In 10.25133 7.3143 1.47274 -0.006443 0.002577 0.001162 -In 7.31747 1.4654 10.23773 0.004001 -9.8e-5 0.003353 -In 7.3143 10.25133 1.47274 0.002577 -0.006443 0.001162 -In 10.24687 10.24687 4.38277 -0.002608 -0.002608 0.002897 -In 10.24735 4.3922 10.23701 -0.004971 7.4e-5 0.004996 -In 4.3922 10.24735 10.23701 7.4e-5 -0.004971 0.004996 -In 7.319 7.319 4.3829 -0.001471 -0.001471 0.002036 -In 7.3194 4.39573 7.32246 0.004899 -0.001605 -0.002536 -In 4.39573 7.3194 7.32246 -0.001605 0.004899 -0.002536 -In 1.47889 1.47889 10.24861 0.001428 0.001428 0.002218 -In 1.48929 10.25524 1.48209 -0.001904 -0.004844 0.001317 -In 10.25524 1.48929 1.48209 -0.004844 -0.001904 0.001317 -In 1.48794 7.30702 4.37588 -0.001027 0.00093 -0.000269 -In 1.48259 4.37452 7.30951 -0.001937 0.001605 -0.002425 -In 7.30702 1.48794 4.37588 0.00093 -0.001027 -0.000269 -In 4.37452 1.48259 7.30951 0.001605 -0.001937 -0.002425 -In 7.30938 4.36875 1.48159 0.00255 0.001816 0.000628 -In 4.36875 7.30938 1.48159 0.001816 0.00255 0.000628 -In 10.25733 4.36916 4.37599 -0.004448 -0.001684 -0.00371 -In 4.36916 10.25733 4.37599 -0.001684 -0.004448 -0.00371 -In 4.37851 4.37851 10.2486 -0.004392 -0.004392 0.001918 -In 1.46378 1.46378 4.38955 0.003307 0.003307 0.003165 -In 1.46737 4.38904 1.46026 -0.002561 0.005948 0.005144 -In 4.38904 1.46737 1.46026 0.005948 -0.002561 0.005144 -In 4.39242 4.39242 4.38779 0.001507 0.001507 0.009658 -P 0.02212 0.02212 8.78983 0.006672 0.006672 -0.004548 -P 0.04403 8.77367 0.04266 -0.003982 0.001689 0.003345 -P 8.77367 0.04403 0.04266 0.001689 -0.003982 0.003345 -P 0.03976 8.78746 5.81286 -0.000669 -0.00051 -0.00225 -P 0.02864 5.82908 8.7727 0.002484 -0.002572 0.001415 -P 8.78746 0.03976 5.81286 -0.00051 -0.000669 -0.00225 -P 8.79168 5.81364 0.04261 -0.001367 0.004352 0.004391 -P 5.82908 0.02864 8.7727 -0.002572 0.002484 0.001415 -P 5.81364 8.79168 0.04261 0.004352 -0.001367 0.004391 -P 8.77763 5.81778 5.81308 -0.000684 0.001407 -0.000903 -P 5.81778 8.77763 5.81308 0.001407 -0.000684 -0.000903 -P 5.835 5.835 8.78994 -0.005393 -0.005393 -0.006963 -P 2.92887 8.78205 8.77968 2.9e-5 -0.000114 -0.000445 -P 8.78205 2.92887 8.77968 -0.000114 2.9e-5 -0.000445 -P 8.78285 8.78285 2.92429 -0.000195 -0.000195 -0.000943 -P 2.93075 0.00386 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0.015294 -In 10.2375 7.32415 1.45802 0.003024 -0.006674 0.010692 -In 7.34766 1.42851 10.243 -0.020242 0.007714 -0.046029 -In 7.32415 10.2375 1.45802 -0.006674 0.003024 0.010692 -In 10.26553 10.26553 4.34643 -0.005906 -0.005906 0.000608 -In 10.22408 4.41888 10.25305 -0.016131 0.024007 -0.082795 -In 4.41888 10.22408 10.25305 0.024007 -0.016131 -0.082795 -In 7.29635 7.29635 4.34421 0.00219 0.00219 0.011781 -In 7.30217 4.37789 7.33956 -0.004298 0.003394 -0.00612 -In 4.37789 7.30217 7.33956 0.003394 -0.004298 -0.00612 -In 1.51532 1.51532 10.26857 -0.00366 -0.00366 -0.080353 -In 1.50463 10.26873 1.49098 0.049382 -0.027917 0.0154 -In 10.26873 1.50463 1.49098 -0.027917 0.049382 0.0154 -In 1.47889 7.30972 4.37301 0.07779 -0.002814 -0.022797 -In 1.41821 4.43778 7.35114 0.07868 -0.046985 -0.013264 -In 7.30972 1.47889 4.37301 -0.002814 0.07779 -0.022797 -In 4.43778 1.41821 7.35114 -0.046985 0.07868 -0.013264 -In 7.29238 4.35158 1.48586 0.016128 -0.006099 0.039781 -In 4.35158 7.29238 1.48586 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10.24627 10.24627 0.014903 -0.003143 -0.003143 -In 7.31367 7.31367 4.37214 -0.003517 -0.003517 -0.024088 -In 7.31367 4.37214 7.31367 -0.003517 -0.024088 -0.003517 -In 4.37214 7.31367 7.31367 -0.024088 -0.003517 -0.003517 -In 1.51199 1.51199 10.2643 -0.045204 -0.045204 0.03828 -In 1.51199 10.2643 1.51199 -0.045204 0.03828 -0.045204 -In 10.2643 1.51199 1.51199 0.03828 -0.045204 -0.045204 -In 1.4713 7.31561 4.38563 -0.039656 0.016279 0.01061 -In 1.4713 4.38563 7.31561 -0.039656 0.01061 0.016279 -In 7.31561 1.4713 4.38563 0.016279 -0.039656 0.01061 -In 4.38563 1.4713 7.31561 0.01061 -0.039656 0.016279 -In 7.31561 4.38563 1.4713 0.016279 0.01061 -0.039656 -In 4.38563 7.31561 1.4713 0.01061 0.016279 -0.039656 -In 10.26994 4.36845 4.36845 -0.050843 -0.027152 -0.027152 -In 4.36845 10.26994 4.36845 -0.027152 -0.050843 -0.027152 -In 4.36845 4.36845 10.26994 -0.027152 -0.027152 -0.050843 -In 1.46975 1.46975 4.40303 0.003558 0.003558 -0.004505 -In 1.46975 4.40303 1.46975 0.003558 -0.004505 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0.000515 -In 7.30745 10.25382 1.48445 0.01561 -0.015178 -0.003676 -In 10.25363 10.25363 4.37331 -0.014502 -0.014502 0.000441 -In 10.24148 4.39697 10.23649 0.003865 -0.004271 0.003271 -In 4.39697 10.24148 10.23649 -0.004271 0.003865 0.003271 -In 7.30712 7.30712 4.37215 0.018026 0.018026 0.005431 -In 7.31946 4.39692 7.32729 -0.000985 -0.001648 2.3e-5 -In 4.39692 7.31946 7.32729 -0.001648 -0.000985 2.3e-5 -In 1.47393 1.47393 10.24666 0.001469 0.001469 -0.00467 -In 1.49313 10.2582 1.47793 -0.005158 -0.001982 0.015465 -In 10.2582 1.49313 1.47793 -0.001982 -0.005158 0.015465 -In 1.49351 7.30406 4.37832 -0.004317 0.005592 -0.007449 -In 1.47491 4.37909 7.31919 -0.002258 -0.004766 0.005142 -In 7.30406 1.49351 4.37832 0.005592 -0.004317 -0.007449 -In 4.37909 1.47491 7.31919 -0.004766 -0.002258 0.005142 -In 7.30491 4.36056 1.47901 0.001757 0.006619 0.004842 -In 4.36056 7.30491 1.47901 0.006619 0.001757 0.004842 -In 10.25754 4.36147 4.37755 -0.003156 0.006278 -0.003965 -In 4.36147 10.25754 4.37755 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0.000995 0.000995 0.011507 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34933266 stress="-2.31169 -0.03053 -0.02203 -0.03053 -2.31169 -0.02203 -0.02203 -0.02203 -1.18568" pbc="T T T" -In 8.78219 8.78219 8.783 -0.003191 -0.003191 0.002349 -In 10.32117 10.32117 10.37684 0.004619 0.004619 -0.00358 -In 10.3203 7.24209 7.19048 0.00242 -0.012889 0.000744 -In 7.24209 10.3203 7.19048 -0.012889 0.00242 0.000744 -In 7.24177 7.24177 10.37448 -0.008304 -0.008304 -0.002769 -In 1.45742 10.2418 7.32612 0.003396 0.003875 -0.002684 -In 1.45804 7.31974 10.2384 0.003645 -0.008662 -0.002482 -In 10.2418 1.45742 7.32612 0.003875 0.003396 -0.002684 -In 10.25272 7.30855 1.48384 -0.012059 0.010505 -0.005269 -In 7.31974 1.45804 10.2384 -0.008662 0.003645 -0.002482 -In 7.30855 10.25272 1.48384 0.010505 -0.012059 -0.005269 -In 10.25285 10.25285 4.37404 -0.015256 -0.015256 0.008411 -In 10.24096 4.3966 10.2376 0.004467 7.1e-5 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0.007161 -0.003159 -In 4.38714 1.46718 1.46189 0.007161 -0.004638 -0.003159 -In 4.38734 4.38734 4.39561 0.007054 0.007054 0.003563 -P 0.01398 0.01398 8.79438 0.008341 0.008341 0.003964 -P 0.04076 8.7701 0.05066 0.004763 0.010531 0.003658 -P 8.7701 0.04076 0.05066 0.010531 0.004763 0.003658 -P 0.04068 8.78958 5.80738 0.002308 0.006902 -0.008646 -P 0.01437 5.83977 8.76937 0.009542 -0.00911 0.005389 -P 8.78958 0.04068 5.80738 0.006902 0.002308 -0.008646 -P 8.79027 5.81363 0.05067 -0.000591 -0.004322 -0.001351 -P 5.83977 0.01437 8.76937 -0.00911 0.009542 0.005389 -P 5.81363 8.79027 0.05067 -0.004322 -0.000591 -0.001351 -P 8.77162 5.81364 5.80639 -0.000327 0.001202 0.001269 -P 5.81364 8.77162 5.80639 0.001202 -0.000327 0.001269 -P 5.83916 5.83916 8.79508 -0.002774 -0.002774 -0.00345 -P 2.92642 8.78091 8.78151 0.003306 -0.00182 0.00604 -P 8.78091 2.92642 8.78151 -0.00182 0.003306 0.00604 -P 8.78028 8.78028 2.92872 0.00451 0.00451 0.001557 -P 2.93604 0.00328 -0.00663 -0.019867 -0.002478 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7.3257 -0.003751 -0.004673 -0.000986 -In 1.47556 1.47556 10.24865 0.005576 0.005576 0.002125 -In 1.49093 10.2568 1.47855 -0.003384 -0.001812 0.004868 -In 10.2568 1.49093 1.47855 -0.001812 -0.003384 0.004868 -In 1.49125 7.306 4.3783 -0.004342 -0.000283 -0.004607 -In 1.47611 4.37769 7.31644 0.00448 -0.002585 -0.003767 -In 7.306 1.49125 4.3783 -0.000283 -0.004342 -0.004607 -In 4.37769 1.47611 7.31644 -0.002585 0.00448 -0.003767 -In 7.30672 4.36278 1.4796 -0.000578 0.003271 0.004039 -In 4.36278 7.30672 1.4796 0.003271 -0.000578 0.004039 -In 10.2553 4.36315 4.37709 0.000683 0.003293 -0.001444 -In 4.36315 10.2553 4.37709 0.003293 0.000683 -0.001444 -In 4.3779 4.3779 10.2492 -0.003425 -0.003425 -0.000362 -In 1.46673 1.46673 4.3957 -0.009262 -0.009262 0.0029 -In 1.46677 4.38772 1.46277 -0.007876 0.006262 -0.005931 -In 4.38772 1.46677 1.46277 0.006262 -0.007876 -0.005931 -In 4.38795 4.38795 4.39497 0.00613 0.00613 0.004203 -P 0.01581 0.01581 8.79376 0.005366 0.005366 0.001428 -P 0.04045 8.77097 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7.19485 0.006216 0.002808 0.002374 -In 7.23796 10.32319 7.19485 0.002808 0.006216 0.002374 -In 7.23809 7.23809 10.37001 -0.001896 -0.001896 -0.001728 -In 1.4585 10.24195 7.32501 0.00515 0.004258 -0.000159 -In 1.45893 7.31863 10.23869 0.001003 0.004583 0.008125 -In 10.24195 1.4585 7.32501 0.004258 0.00515 -0.000159 -In 10.2496 7.31137 1.48239 0.003603 0.003888 -0.015268 -In 7.31863 1.45893 10.23869 0.004583 0.001003 0.008125 -In 7.31137 10.2496 1.48239 0.003888 0.003603 -0.015268 -In 10.24933 10.24933 4.3762 0.008251 0.008251 0.002754 -In 10.24147 4.39636 10.23823 0.007634 -0.01013 0.008632 -In 4.39636 10.24147 10.23823 -0.01013 0.007634 0.008632 -In 7.31099 7.31099 4.37568 0.002886 0.002886 0.007028 -In 7.31961 4.39607 7.32529 -0.001371 -0.007087 -0.003119 -In 4.39607 7.31961 7.32529 -0.007087 -0.001371 -0.003119 -In 1.47666 1.47666 10.24936 0.003453 0.003453 0.003098 -In 1.4897 10.25615 1.47927 0.000757 -0.000728 0.003174 -In 10.25615 1.4897 1.47927 -0.000728 0.000757 0.003174 -In 1.48983 7.30632 4.37773 0.00131 0.00326 -0.001985 -In 1.47683 4.37743 7.31523 0.004643 -0.008278 -0.002736 -In 7.30632 1.48983 4.37773 0.00326 0.00131 -0.001985 -In 4.37743 1.47683 7.31523 -0.008278 0.004643 -0.002736 -In 7.30694 4.36429 1.48009 0.003636 -0.0051 0.004476 -In 4.36429 7.30694 1.48009 -0.0051 0.003636 0.004476 -In 10.25472 4.36397 4.37636 0.000241 0.002803 0.005515 -In 4.36397 10.25472 4.37636 0.002803 0.000241 0.005515 -In 4.37714 4.37714 10.25012 -0.00148 -0.00148 -0.001914 -In 1.46631 1.46631 4.39484 -0.016663 -0.016663 0.001574 -In 1.46625 4.38844 1.4639 -0.01207 0.005275 -0.009331 -In 4.38844 1.46625 1.4639 0.005275 -0.01207 -0.009331 -In 4.38873 4.38873 4.39416 0.005115 0.005115 0.004997 -P 0.01814 0.01814 8.79297 0.001557 0.001557 -0.001777 -P 0.04006 8.77208 0.04954 0.000962 -0.008404 -0.006614 -P 8.77208 0.04006 0.04954 -0.008404 0.000962 -0.006614 -P 0.03942 8.79008 5.80726 0.002507 -0.009161 0.014985 -P 0.01845 5.83584 8.77155 0.001887 -0.003394 -0.002894 -P 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1.45904 7.31913 10.23956 0.007419 -0.006656 -0.004426 -In 10.24241 1.45906 7.32499 0.001438 0.004374 0.001224 -In 10.24999 7.31179 1.48074 -0.0069 0.002573 -0.007392 -In 7.31913 1.45904 10.23956 -0.006656 0.007419 -0.004426 -In 7.31179 10.24999 1.48074 0.002573 -0.0069 -0.007392 -In 10.25022 10.25022 4.3765 -0.011538 -0.011538 0.013281 -In 10.24229 4.39526 10.23916 -0.00044 -0.002081 -0.003374 -In 4.39526 10.24229 10.23916 -0.002081 -0.00044 -0.003374 -In 7.3113 7.3113 4.37644 0.003935 0.003935 0.013328 -In 7.31946 4.3953 7.32495 -0.004999 -0.002434 0.002392 -In 4.3953 7.31946 7.32495 -0.002434 -0.004999 0.002392 -In 1.47703 1.47703 10.2497 0.002551 0.002551 -0.000447 -In 1.48979 10.25607 1.47961 -0.00438 -0.002697 0.003551 -In 10.25607 1.48979 1.47961 -0.002697 -0.00438 0.003551 -In 1.48997 7.30667 4.37751 -0.006009 -0.00364 -0.005406 -In 1.47733 4.37654 7.31494 0.001944 0.002711 -0.001017 -In 7.30667 1.48997 4.37751 -0.00364 -0.006009 -0.005406 -In 4.37654 1.47733 7.31494 0.002711 0.001944 -0.001017 -In 7.30733 4.36374 1.48058 -0.00621 0.010325 -0.000642 -In 4.36374 7.30733 1.48058 0.010325 -0.00621 -0.000642 -In 10.25474 4.36427 4.37696 0.001759 0.002967 -0.007946 -In 4.36427 10.25474 4.37696 0.002967 0.001759 -0.007946 -In 4.37698 4.37698 10.24991 -0.002184 -0.002184 0.002839 -In 1.46451 1.46451 4.39501 0.00853 0.00853 4.5e-5 -In 1.46495 4.38901 1.46289 0.004232 0.000522 0.002233 -In 4.38901 1.46495 1.46289 0.000522 0.004232 0.002233 -In 4.38929 4.38929 4.3947 8.2e-5 8.2e-5 -0.000853 -P 0.01831 0.01831 8.79278 0.0065 0.0065 -0.000477 -P 0.04017 8.77117 0.04882 0.000911 0.012926 -0.002232 -P 8.77117 0.04017 0.04882 0.012926 0.000911 -0.002232 -P 0.03969 8.78909 5.80888 0.002956 0.003907 -0.00064 -P 0.01866 5.83548 8.77123 0.005484 -0.004444 0.004858 -P 8.78909 0.03969 5.80888 0.003907 0.002956 -0.00064 -P 8.7895 5.81454 0.04867 -0.001409 -0.004568 -0.003099 -P 5.83548 0.01866 8.77123 -0.004444 0.005484 0.004858 -P 5.81454 8.7895 0.04867 -0.004568 -0.001409 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10.23944 -0.005267 0.00653 -0.002975 -In 7.31173 10.24993 1.48097 0.002717 -0.0056 -0.008023 -In 10.25009 10.25009 4.37646 -0.00909 -0.00909 0.011721 -In 10.24217 4.39542 10.23903 0.000428 -0.002854 -0.001995 -In 4.39542 10.24217 10.23903 -0.002854 0.000428 -0.001995 -In 7.31126 7.31126 4.37633 0.003768 0.003768 0.01232 -In 7.31948 4.39541 7.325 -0.00445 -0.002873 0.001697 -In 4.39541 7.31948 7.325 -0.002873 -0.00445 0.001697 -In 1.47698 1.47698 10.24965 0.002599 0.002599 -1.0e-6 -In 1.48977 10.25608 1.47956 -0.003702 -0.002383 0.003539 -In 10.25608 1.48977 1.47956 -0.002383 -0.003702 0.003539 -In 1.48995 7.30662 4.37754 -0.005108 -0.002802 -0.004858 -In 1.47726 4.37666 7.31498 0.002219 0.001383 -0.001222 -In 7.30662 1.48995 4.37754 -0.002802 -0.005108 -0.004858 -In 4.37666 1.47726 7.31498 0.001383 0.002219 -0.001222 -In 7.30727 4.36382 1.48051 -0.00491 0.00836 -2.1e-5 -In 4.36382 7.30727 1.48051 0.00836 -0.00491 -2.1e-5 -In 10.25474 4.36423 4.37687 0.001565 0.002895 -0.006271 -In 4.36423 10.25474 4.37687 0.002895 0.001565 -0.006271 -In 4.377 4.377 10.24994 -0.002041 -0.002041 0.002293 -In 1.46476 1.46476 4.39498 0.005456 0.005456 0.000152 -In 1.46513 4.38893 1.46304 0.002328 0.001049 0.000957 -In 4.38893 1.46513 1.46304 0.001049 0.002328 0.000957 -In 4.38921 4.38921 4.39462 0.00064 0.00064 -0.000216 -P 0.01828 0.01828 8.79281 0.005821 0.005821 -0.000656 -P 0.04015 8.7713 0.04893 0.000939 0.009928 -0.002846 -P 8.7713 0.04015 0.04893 0.009928 0.000939 -0.002846 -P 0.03965 8.78923 5.80865 0.002904 0.002093 0.001565 -P 0.01863 5.83553 8.77128 0.004972 -0.004258 0.003779 -P 8.78923 0.03965 5.80865 0.002093 0.002904 0.001565 -P 8.78952 5.8145 0.04875 -0.001299 -0.003594 -0.003437 -P 5.83553 0.01863 8.77128 -0.004258 0.004972 0.003779 -P 5.8145 8.78952 0.04875 -0.003594 -0.001299 -0.003437 -P 8.77229 5.81419 5.80817 0.001383 0.002073 0.006393 -P 5.81419 8.77229 5.80817 0.002073 0.001383 0.006393 -P 5.83545 5.83545 8.79316 -0.002268 -0.002268 -0.004179 -P 2.92706 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0.225178 -0.153434 -In 4.38253 10.24391 4.39149 0.225178 -0.00336 -0.153434 -In 4.31837 4.31837 10.26054 0.479783 0.479783 0.406054 -In 1.46202 1.46202 4.38823 -0.066905 -0.066905 -0.065668 -In 1.46202 4.39174 1.46553 0.011097 0.081028 0.109208 -In 4.39174 1.46202 1.46553 0.081028 0.011097 0.109208 -In 4.39174 4.39174 4.38823 0.066548 0.066548 -0.14075 -P 0.12798 0.12798 8.73161 -0.024927 -0.024927 -0.038011 -P 0.00126 8.80707 11.68046 0.030266 0.032429 -0.015476 -P 8.80707 0.00126 11.68046 0.032429 0.030266 -0.015476 -P 0.00126 8.7542 5.88082 0.023152 -0.015102 0.000617 -P 0.12798 5.72578 8.82967 -0.050468 0.062682 0.016151 -P 8.7542 0.00126 5.88082 -0.015102 0.023152 0.000617 -P 8.7542 5.8525 11.68046 -0.016423 -0.009068 -0.016845 -P 5.72578 0.12798 8.82967 0.062682 -0.050468 0.016151 -P 5.8525 8.7542 11.68046 -0.009068 -0.016423 -0.016845 -P 8.80707 5.8525 5.88082 0.028146 -0.010264 -0.000829 -P 5.8525 8.80707 5.88082 -0.010264 0.028146 -0.000829 -P 5.72578 5.72578 8.73161 0.096035 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10.24698 1.4819 7.30498 -0.00571 -0.01246 0.002664 -In 10.23032 7.33318 1.43553 0.012024 -0.012544 0.020865 -In 7.31687 1.48125 10.25316 0.009691 -0.011944 0.000813 -In 7.33318 10.23032 1.43553 -0.012544 0.012024 0.020865 -In 10.22918 10.22918 4.41668 0.014854 0.014854 -0.021304 -In 10.24721 4.37631 10.25319 -0.00873 0.009631 0.00087 -In 4.37631 10.24721 10.25319 0.009631 -0.00873 0.00087 -In 7.33503 7.33503 4.41689 -0.014026 -0.014026 -0.020396 -In 7.31562 4.37568 7.30526 0.010046 0.010815 0.001702 -In 4.37568 7.31562 7.30526 0.010815 0.010046 0.001702 -In 1.49106 1.49106 10.26251 -0.00416 -0.00416 -0.00459 -In 1.46549 10.25052 1.4879 0.011242 -9.0e-5 0.002421 -In 10.25052 1.46549 1.4879 -9.0e-5 0.011242 0.002421 -In 1.46706 7.31528 4.36211 0.012459 -0.002793 0.003316 -In 1.49291 4.36556 7.2998 -0.006374 0.000648 -0.001562 -In 7.31528 1.46706 4.36211 -0.002793 0.012459 0.003316 -In 4.36556 1.49291 7.2998 0.000648 -0.006374 -0.001562 -In 7.31325 4.39096 1.48725 -0.002298 -0.009077 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0.003897 0.015402 -In 7.33006 7.33006 4.4119 0.001629 0.001629 -0.022696 -In 7.31869 4.37845 7.30879 -0.006793 0.012559 -0.007633 -In 4.37845 7.31869 7.30879 0.012559 -0.006793 -0.007633 -In 1.48755 1.48755 10.25959 0.010968 0.010968 -0.006611 -In 1.4711 10.2515 1.48639 -0.003755 -0.001338 0.012339 -In 10.2515 1.4711 1.48639 -0.001338 -0.003755 0.012339 -In 1.47159 7.31317 4.36441 0.009293 0.000438 -0.009489 -In 1.48982 4.36803 7.30252 0.000127 -0.002298 0.003818 -In 7.31317 1.47159 4.36441 0.000438 0.009293 -0.009489 -In 4.36803 1.48982 7.30252 -0.002298 0.000127 0.003818 -In 7.31213 4.38631 1.48511 -0.007709 0.003715 0.011942 -In 4.38631 7.31213 1.48511 0.003715 -0.007709 0.011942 -In 10.25251 4.38566 4.36519 -0.004317 -0.000455 -0.002921 -In 4.38566 10.25251 4.36519 -0.000455 -0.004317 -0.002921 -In 4.36594 4.36594 10.25442 0.010139 0.010139 0.007073 -In 1.46609 1.46609 4.38675 -0.008524 -0.008524 -0.004547 -In 1.46599 4.39236 1.4635 -0.019155 0.012125 -0.002893 -In 4.39236 1.46599 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2.93635 5.8546 0.00547 -0.02546 5.4e-5 0.005275 -P 11.70545 5.85948 2.91129 -0.001676 0.006028 0.001667 -P 5.8546 2.93635 0.00547 5.4e-5 -0.02546 0.005275 -P 5.85948 11.70545 2.91129 0.006028 -0.001676 0.001667 -P 2.92288 5.85537 5.84483 0.009398 -0.00898 -0.001239 -P 5.85537 2.92288 5.84483 -0.00898 0.009398 -0.001239 -P 5.8602 5.8602 2.93991 0.004109 0.004109 0.00122 -P 2.92657 2.92657 8.78021 0.002537 0.002537 -0.000304 -P 2.92982 8.78202 2.92504 0.001764 -0.006431 0.001517 -P 8.78202 2.92982 2.92504 -0.006431 0.001764 0.001517 -P 2.93053 2.93053 2.92393 -0.011112 -0.011112 0.008727 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34972516 stress="-1.58636 -0.01497 0.00538 -0.01497 -1.58636 0.00538 0.00538 0.00538 -2.6208" pbc="T T T" -In 8.78284 8.78284 8.77825 -0.001916 -0.001916 0.002138 -In 10.35681 10.35681 10.30524 -0.00922 -0.00922 0.010501 -In 10.35758 7.20682 7.25409 -0.007399 0.010813 -0.00637 -In 7.20682 10.35758 7.25409 0.010813 -0.007399 -0.00637 -In 7.20782 7.20782 10.30409 0.008247 0.008247 0.005087 -In 1.4738 10.24388 7.31144 -0.004614 -0.000373 -0.007913 -In 1.47475 7.32158 10.24762 -0.009034 -8.7e-5 0.004865 -In 10.24388 1.4738 7.31144 -0.000373 -0.004614 -0.007913 -In 10.23865 7.32467 1.44971 -0.002862 0.005943 0.01281 -In 7.32158 1.47475 10.24762 -8.7e-5 -0.009034 0.004865 -In 7.32467 10.23865 1.44971 0.005943 -0.002862 0.01281 -In 10.23928 10.23928 4.40354 -0.002248 -0.002248 -0.018314 -In 10.24335 4.38228 10.24804 0.000131 0.010059 0.001007 -In 4.38228 10.24335 10.24804 0.010059 0.000131 0.001007 -In 7.32547 7.32547 4.40275 0.005013 0.005013 -0.01717 -In 7.3208 4.38341 7.31109 0.001684 0.006507 -0.004326 -In 4.38341 7.3208 7.31109 0.006507 0.001684 -0.004326 -In 1.48583 1.48583 10.25553 0.000118 0.000118 -0.001331 -In 1.47618 10.25239 1.48615 -0.001214 0.002423 -0.006726 -In 10.25239 1.47618 1.48615 0.002423 -0.001214 -0.006726 -In 1.47728 7.31112 4.36567 -0.003849 -0.001999 0.009083 -In 1.48678 4.37004 7.30578 -0.000271 -0.001316 -0.004378 -In 7.31112 1.47728 4.36567 -0.001999 -0.003849 0.009083 -In 4.37004 1.48678 7.30578 -0.001316 -0.000271 -0.004378 -In 7.31014 4.38171 1.48461 0.002239 -0.003009 -0.007229 -In 4.38171 7.31014 1.48461 -0.003009 0.002239 -0.007229 -In 10.25318 4.38168 4.36591 0.003564 -0.001792 0.004664 -In 4.38168 10.25318 4.36591 -0.001792 0.003564 0.004664 -In 4.36917 4.36917 10.25205 -0.002304 -0.002304 0.004809 -In 1.46598 1.46598 4.39059 0.001233 0.001233 -0.010096 -In 1.46502 4.3924 1.45872 0.006434 -0.004776 0.016827 -In 4.3924 1.46502 1.45872 -0.004776 0.006434 0.016827 -In 4.39284 4.39284 4.39125 -0.007294 -0.007294 -0.012484 -P 0.05349 0.05349 8.76025 -0.00154 -0.00154 0.012596 -P 0.03308 8.78832 0.02191 -0.011531 -0.001915 0.008053 -P 8.78832 0.03308 0.02191 -0.001915 -0.011531 0.008053 -P 0.03386 8.77508 5.83027 -0.011658 0.004398 -0.011727 -P 0.0539 5.80327 8.79981 -0.001825 0.000869 -0.011606 -P 8.77508 0.03386 5.83027 0.004398 -0.011658 -0.011727 -P 8.77547 5.82359 0.02095 0.003634 0.013933 0.010655 -P 5.80327 0.0539 8.79981 0.000869 -0.001825 -0.011606 -P 5.82359 8.77547 0.02095 0.013933 0.003634 0.010655 -P 8.78898 5.82431 5.83001 -0.004435 0.008127 -0.007769 -P 5.82431 8.78898 5.83001 0.008127 -0.004435 -0.007769 -P 5.80252 5.80252 8.76013 0.008011 0.008011 0.009079 -P 2.92881 8.78254 8.77873 -0.000389 -0.000972 0.002316 -P 8.78254 2.92881 8.77873 -0.000972 -0.000389 0.002316 -P 8.78232 8.78232 2.92639 0.00123 0.00123 -0.001831 -P 2.9238 0.00115 0.00605 -0.000201 0.004941 0.007313 -P 0.00115 2.9238 0.00605 0.004941 -0.000201 0.007313 -P 11.70598 11.70598 2.93841 -0.002526 -0.002526 0.004539 -P 2.93349 0.0016 5.8455 -0.004368 0.008204 -0.00503 -P 0.0016 2.93349 5.8455 0.008204 -0.004368 -0.00503 -P 2.93388 5.85492 0.0045 -0.005341 -0.004889 0.006386 -P 11.70663 5.85877 2.91263 -0.003941 0.001212 0.002379 -P 5.85492 2.93388 0.0045 -0.004889 -0.005341 0.006386 -P 5.85877 11.70663 2.91263 0.001212 -0.003941 0.002379 -P 2.92429 5.85508 5.84615 0.000432 -0.007378 -0.00523 -P 5.85508 2.92429 5.84615 -0.007378 0.000432 -0.00523 -P 5.85926 5.85926 2.93824 0.001515 0.001515 0.003649 -P 2.92659 2.92659 8.78013 0.00445 0.00445 -0.003767 -P 2.92978 8.78139 2.92549 0.000185 0.003379 -0.00138 -P 8.78139 2.92978 2.92549 0.003379 0.000185 -0.00138 -P 2.92944 2.92944 2.92478 -0.000446 -0.000446 -0.000754 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34985419 stress="-1.6053 -0.03594 -0.00605 -0.03594 -1.6053 -0.00605 -0.00605 -0.00605 -2.5585" pbc="T T T" -In 8.7826 8.7826 8.77818 -0.000234 -0.000234 0.001769 -In 10.3552 10.3552 10.30722 -0.016568 -0.016568 0.031444 -In 10.35578 7.20872 7.2518 -0.007009 0.011116 -0.018438 -In 7.20872 10.35578 7.2518 0.011116 -0.007009 -0.018438 -In 7.20989 7.20989 10.30715 0.003394 0.003394 0.004348 -In 1.47189 10.24411 7.31163 0.002606 -0.007832 -0.008575 -In 1.47284 7.32154 10.24755 -0.004226 0.006818 0.004021 -In 10.24411 1.47189 7.31163 -0.007832 0.002606 -0.008575 -In 10.2393 7.32487 1.45348 -0.001824 -0.003587 -0.001327 -In 7.32154 1.47284 10.24755 0.006818 -0.004226 0.004021 -In 7.32487 10.2393 1.45348 -0.003587 -0.001824 -0.001327 -In 10.23979 10.23979 4.39992 0.002548 0.002548 -0.009489 -In 10.2438 4.38358 10.24803 -0.011067 0.012671 -0.002673 -In 4.38358 10.2438 10.24803 0.012671 -0.011067 -0.002673 -In 7.32511 7.32511 4.39931 0.00076 0.00076 -0.010237 -In 7.32089 4.38514 7.311 0.008377 0.002277 0.00021 -In 4.38514 7.32089 7.311 0.002277 0.008377 0.00021 -In 1.48627 1.48627 10.25443 -0.011786 -0.011786 0.001341 -In 1.47679 10.25262 1.48569 0.004406 0.00397 -0.006956 -In 10.25262 1.47679 1.48569 0.00397 0.004406 -0.006956 -In 1.47808 7.31086 4.36608 -0.001801 -0.006247 0.015493 -In 1.4864 4.37005 7.30638 -0.004289 0.003606 -0.007231 -In 7.31086 1.47808 4.36608 -0.006247 -0.001801 0.015493 -In 4.37005 1.4864 7.30638 0.003606 -0.004289 -0.007231 -In 7.31002 4.38042 1.48479 7.5e-5 -0.000802 -0.01827 -In 4.38042 7.31002 1.48479 -0.000802 7.5e-5 -0.01827 -In 10.25319 4.38098 4.36644 0.008717 -0.005425 0.003518 -In 4.38098 10.25319 4.36644 -0.005425 0.008717 0.003518 -In 4.36944 4.36944 10.25113 0.00143 0.00143 0.015667 -In 1.46604 1.46604 4.39073 0.00119 0.00119 -0.009594 -In 1.46517 4.39207 1.45839 0.007248 -0.004221 0.022637 -In 4.39207 1.46517 1.45839 -0.004221 0.007248 0.022637 -In 4.39257 4.39257 4.39142 -0.007902 -0.007902 -0.014772 -P 0.05026 0.05026 8.76207 0.017423 0.017423 0.012943 -P 0.03309 8.78701 0.02436 -0.015021 0.007206 8.8e-5 -P 8.78701 0.03309 0.02436 0.007206 -0.015021 8.8e-5 -P 0.03333 8.77615 5.82738 -0.008892 0.001275 -0.001485 -P 0.0524 5.80621 8.79841 -0.003988 -0.01398 -0.015828 -P 8.77615 0.03333 5.82738 0.001275 -0.008892 -0.001485 -P 8.77549 5.82511 0.02285 0.01392 -0.000271 0.012485 -P 5.80621 0.0524 8.79841 -0.01398 -0.003988 -0.015828 -P 5.82511 8.77549 0.02285 -0.000271 0.01392 0.012485 -P 8.78815 5.82481 5.82697 -0.002536 0.006511 0.005817 -P 5.82481 8.78815 5.82697 0.006511 -0.002536 0.005817 -P 5.80474 5.80474 8.76172 0.006278 0.006278 0.009941 -P 2.92814 8.78199 8.77917 0.006083 0.00632 -0.002812 -P 8.78199 2.92814 8.77917 0.00632 0.006083 -0.002812 -P 8.78244 8.78244 2.92635 0.001601 0.001601 0.000744 -P 2.92523 0.00163 0.00519 -0.011935 0.001619 0.007984 -P 0.00163 2.92523 0.00519 0.001619 -0.011935 0.007984 -P 0.00015 0.00015 2.93774 -0.009823 -0.009823 -0.003731 -P 2.93181 0.00245 5.84547 0.006421 -0.001552 0.00409 -P 0.00245 2.93181 5.84547 -0.001552 0.006421 0.00409 -P 2.93156 5.85521 0.00359 0.013481 -0.009514 0.007461 -P 0.00022 5.85811 2.91389 -0.006067 -0.003311 0.003049 -P 5.85521 2.93156 0.00359 -0.009514 0.013481 0.007461 -P 5.85811 0.00022 2.91389 -0.003311 -0.006067 0.003049 -P 2.9256 5.8548 5.84738 -0.007959 -0.005896 -0.00895 -P 5.8548 2.9256 5.84738 -0.005896 -0.007959 -0.00895 -P 5.85837 5.85837 2.93667 -0.000926 -0.000926 0.005915 -P 2.92661 2.92661 8.78006 0.006271 0.006271 -0.007031 -P 2.92975 8.7808 2.9259 -0.001293 0.012573 -0.004089 -P 8.7808 2.92975 2.9259 0.012573 -0.001293 -0.004089 -P 2.92841 2.92841 2.92557 0.009591 0.009591 -0.009691 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.30355921 stress="-0.78461 -0.19685 0.1946 -0.19685 -0.78461 0.1946 0.1946 0.1946 -5.31059" pbc="T T T" -In 8.78108 8.78108 8.78053 -0.000683 -0.000683 0.002059 -In 10.39922 10.39922 10.16924 0.079699 0.079699 0.184916 -In 10.39933 7.16141 7.3927 0.064517 -0.054192 -0.203788 -In 7.16141 10.39933 7.3927 -0.054192 0.064517 -0.203788 -In 7.16092 7.16092 10.16893 -0.044629 -0.044629 0.206713 -In 1.4849 10.24307 7.30072 -0.020953 -0.008475 0.002862 -In 1.48469 7.31748 10.26095 -0.01999 0.020351 -0.01357 -In 10.24307 1.4849 7.30072 -0.008475 -0.020953 0.002862 -In 10.22648 7.33446 1.4212 0.01183 0.003525 0.020038 -In 7.31748 1.48469 10.26095 0.020351 -0.01999 -0.01357 -In 7.33446 10.22648 1.4212 0.003525 0.01183 0.020038 -In 10.22934 10.22934 4.4251 0.026182 0.026182 -0.050852 -In 10.2414 4.37406 10.25877 -0.008365 0.025048 -0.01125 -In 4.37406 10.2414 10.25877 0.025048 -0.008365 -0.01125 -In 7.33144 7.33144 4.42527 -0.016601 -0.016601 -0.04755 -In 7.31932 4.37396 7.30269 0.026916 0.022328 0.004082 -In 4.37396 7.31932 7.30269 0.022328 0.026916 0.004082 -In 1.53176 1.53176 10.26196 -0.113289 -0.113289 0.062751 -In 1.46889 10.24382 1.46372 -0.036212 0.004436 0.040749 -In 10.24382 1.46889 1.46372 0.004436 -0.036212 0.040749 -In 1.46584 7.31366 4.38758 -0.058721 0.009086 -0.055913 -In 1.52172 4.33594 7.28835 -0.112467 0.128521 -0.071339 -In 7.31366 1.46584 4.38758 0.009086 -0.058721 -0.055913 -In 4.33594 1.52172 7.28835 0.128521 -0.112467 -0.071339 -In 7.31968 4.38976 1.46665 0.021486 0.046558 0.053152 -In 4.38976 7.31968 1.46665 0.046558 0.021486 0.053152 -In 10.24374 4.39339 4.38409 0.005591 0.053294 -0.055253 -In 4.39339 10.24374 4.38409 0.053294 0.005591 -0.055253 -In 4.34152 4.34152 10.28013 0.107091 0.107091 0.022968 -In 1.45879 1.45879 4.38506 -0.025729 -0.025729 -0.047838 -In 1.46256 4.39565 1.4708 -0.020779 0.01531 0.060045 -In 4.39565 1.46256 1.4708 0.01531 -0.020779 0.060045 -In 4.39495 4.39495 4.38144 0.017857 0.017857 -0.059702 -P 0.12678 0.12678 8.72977 -0.047347 -0.047347 -0.01484 -P 0.00272 8.80864 11.67971 0.022708 -0.00785 0.030857 -P 8.80864 0.00272 11.67971 -0.00785 0.022708 0.030857 -P 0.00237 8.75347 5.88085 0.013925 0.007253 -0.048105 -P 0.12555 5.7288 8.83045 -0.05505 0.07292 0.032277 -P 8.75347 0.00237 5.88085 0.007253 0.013925 -0.048105 -P 8.75341 5.85207 11.67964 -0.002606 -0.000265 0.027214 -P 5.7288 0.12555 8.83045 0.07292 -0.05505 0.032277 -P 5.85207 8.75341 11.67964 -0.000265 -0.002606 0.027214 -P 8.80843 5.85201 5.88078 -0.014187 0.005924 -0.047411 -P 5.85201 8.80843 5.88078 0.005924 -0.014187 -0.047411 -P 5.73041 5.73041 8.73075 0.068719 0.068719 -0.039793 -P 2.93031 8.78085 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0.001322 0.000971 -In 4.38612 10.24311 10.24774 0.001322 -0.003802 0.000971 -In 7.32485 7.32485 4.39495 -0.004774 -0.004774 0.004667 -In 7.32184 4.38704 7.31093 0.000567 -0.004105 0.003071 -In 4.38704 7.32184 7.31093 -0.004105 0.000567 0.003071 -In 1.4855 1.4855 10.25351 -0.00059 -0.00059 0.005585 -In 1.47782 10.25325 1.48454 0.001085 0.000621 -0.001173 -In 10.25325 1.47782 1.48454 0.000621 0.001085 -0.001173 -In 1.47867 7.30996 4.36806 0.001421 0.001407 0.001295 -In 1.48559 4.37043 7.30621 0.000943 0.000843 -0.005439 -In 7.30996 1.47867 4.36806 0.001407 0.001421 0.001295 -In 4.37043 1.48559 7.30621 0.000843 0.000943 -0.005439 -In 7.3099 4.37909 1.4831 0.001775 0.002612 -0.005171 -In 4.37909 7.3099 1.4831 0.002612 0.001775 -0.005171 -In 10.2541 4.37976 4.3673 0.000737 -0.00276 0.003633 -In 4.37976 10.2541 4.3673 -0.00276 0.000737 0.003633 -In 4.36986 4.36986 10.25184 0.00391 0.00391 0.004655 -In 1.46622 1.46622 4.38987 -0.001124 -0.001124 -0.00412 -In 1.46605 4.39132 1.4604 -0.004215 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0.01234 -0.00689 -1.65189 0.01234 0.01234 0.01234 -2.44223" pbc="T T T" -In 8.78226 8.78226 8.77832 0.003006 0.003006 -0.000347 -In 10.35089 10.35089 10.31401 -0.000785 -0.000785 0.006586 -In 10.35252 7.21265 7.24638 -0.00204 0.001483 -0.01287 -In 7.21265 10.35252 7.24638 0.001483 -0.00204 -0.01287 -In 7.213 7.213 10.31165 0.002231 0.002231 0.016667 -In 1.4698 10.24334 7.3107 0.001996 -0.001621 0.004577 -In 1.46984 7.32241 10.248 0.003234 -0.001183 -0.004331 -In 10.24334 1.4698 7.3107 -0.001621 0.001996 0.004577 -In 10.23988 7.32463 1.45812 0.006893 -0.008744 -0.008747 -In 7.32241 1.46984 10.248 -0.001183 0.003234 -0.004331 -In 7.32463 10.23988 1.45812 -0.008744 0.006893 -0.008747 -In 10.2408 10.2408 4.39402 0.004543 0.004543 0.008967 -In 10.24288 4.38695 10.24765 -0.00147 -0.002306 0.002153 -In 4.38695 10.24288 10.24765 -0.002306 -0.00147 0.002153 -In 7.32476 7.32476 4.39354 -0.006583 -0.006583 0.009426 -In 7.32215 4.38765 7.3109 -0.001932 -0.006126 0.004002 -In 4.38765 7.32215 7.3109 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0.000984 0.003452 -0.000136 -In 1.48539 4.37065 7.30558 0.002062 0.00036 0.001772 -In 7.30984 1.4793 4.36891 0.003452 0.000984 -0.000136 -In 4.37065 1.48539 7.30558 0.00036 0.002062 0.001772 -In 7.31009 4.37868 1.48196 0.003046 -0.00367 0.00321 -In 4.37868 7.31009 1.48196 -0.00367 0.003046 0.00321 -In 10.25446 4.3788 4.36823 -0.00466 -0.002343 -0.001402 -In 4.3788 10.25446 4.36823 -0.002343 -0.00466 -0.001402 -In 4.37062 4.37062 10.2524 -0.000647 -0.000647 -0.001035 -In 1.46612 1.46612 4.3891 -0.003591 -0.003591 -0.000224 -In 1.46573 4.39125 1.46184 -0.003197 0.003081 -0.001665 -In 4.39125 1.46573 1.46184 0.003081 -0.003197 -0.001665 -In 4.39122 4.39122 4.38919 0.004635 0.004635 0.001026 -P 0.0474 0.0474 8.76657 -0.003672 -0.003672 0.002613 -P 0.03103 8.78625 0.02854 0.009691 -0.003965 -0.002292 -P 8.78625 0.03103 0.02854 -0.003965 0.009691 -0.002292 -P 0.0315 8.77837 5.82329 0.008921 0.001333 0.000602 -P 0.04841 5.80862 8.79294 -0.004348 0.005694 -0.001497 -P 8.77837 0.0315 5.82329 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4.38724 10.2434 10.2461 0.00493 0.001514 -0.004983 -In 7.32188 7.32188 4.39276 0.005375 0.005375 -0.004705 -In 7.32149 4.38745 7.313 -0.001329 0.001027 0.004747 -In 4.38745 7.32149 7.313 0.001027 -0.001329 0.004747 -In 1.4853 1.4853 10.25336 -0.005004 -0.005004 0.00336 -In 1.48043 10.25355 1.48223 0.000991 -0.000364 0.002102 -In 10.25355 1.48043 1.48223 -0.000364 0.000991 0.002102 -In 1.4803 7.31095 4.36962 0.003665 -0.002817 -0.001683 -In 1.48594 4.371 7.30539 -0.00677 0.00534 -0.00057 -In 7.31095 1.4803 4.36962 -0.002817 0.003665 -0.001683 -In 4.371 1.48594 7.30539 0.00534 -0.00677 -0.00057 -In 7.31135 4.37716 1.48187 -0.007617 -0.002309 -0.00287 -In 4.37716 7.31135 1.48187 -0.002309 -0.007617 -0.00287 -In 10.25322 4.37702 4.36877 0.004363 -0.00224 0.00444 -In 4.37702 10.25322 4.36877 -0.00224 0.004363 0.00444 -In 4.3713 4.3713 10.25264 0.003834 0.003834 0.006519 -In 1.46478 1.46478 4.38819 0.003032 0.003032 0.001209 -In 1.46416 4.39228 1.46273 0.006476 -0.001571 0.002969 -In 4.39228 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0.00025 0.00025 -2.18972" pbc="T T T" -In 8.7822 8.7822 8.7789 0.001156 0.001156 0.001029 -In 10.34712 10.34712 10.32367 -0.004333 -0.004333 0.004366 -In 10.34745 7.21736 7.23514 -0.003217 0.002981 -0.002913 -In 7.21736 10.34745 7.23514 0.002981 -0.003217 -0.002913 -In 7.21749 7.21749 10.32346 0.003373 0.003373 0.004154 -In 1.46934 10.2437 7.31452 -0.000495 0.003024 -0.000826 -In 1.46946 7.32054 10.24454 -0.002426 -0.002289 -4.8e-5 -In 10.2437 1.46934 7.31452 0.003024 -0.000495 -0.000826 -In 10.24299 7.32167 1.45952 -0.001963 0.002635 0.001284 -In 7.32054 1.46946 10.24454 -0.002289 -0.002426 -4.8e-5 -In 7.32167 10.24299 1.45952 0.002635 -0.001963 0.001284 -In 10.24257 10.24257 4.39217 -0.000519 -0.000519 -0.002866 -In 10.24399 4.38758 10.24486 0.001628 0.002691 -0.001175 -In 4.38758 10.24399 10.24486 0.002691 0.001628 -0.001175 -In 7.3217 7.3217 4.3921 0.002404 0.002404 -0.00172 -In 7.32104 4.38753 7.31412 -0.003578 0.001883 0.001759 -In 4.38753 7.32104 7.31412 0.001883 -0.003578 0.001759 -In 1.48475 1.48475 10.25348 0.002221 0.002221 0.000703 -In 1.48131 10.25348 1.48179 -0.004159 0.001707 -0.001077 -In 10.25348 1.48131 1.48179 0.001707 -0.004159 -0.001077 -In 1.48102 7.3111 4.3697 -0.000446 -0.001844 0.001352 -In 1.48547 4.37167 7.30536 -0.001369 -0.000928 -0.001044 -In 7.3111 1.48102 4.3697 -0.001844 -0.000446 0.001352 -In 4.37167 1.48547 7.30536 -0.000928 -0.001369 -0.001044 -In 7.31106 4.37628 1.48164 -0.001867 0.000757 -0.003388 -In 4.37628 7.31106 1.48164 0.000757 -0.001867 -0.003388 -In 10.25313 4.37615 4.36934 0.003278 -0.000188 0.004674 -In 4.37615 10.25313 4.36934 -0.000188 0.003278 0.004674 -In 4.37186 4.37186 10.25335 0.00082 0.00082 1.4e-5 -In 1.46456 1.46456 4.38802 0.001677 0.001677 0.000439 -In 1.46428 4.39252 1.46327 0.003018 -0.001505 0.000931 -In 4.39252 1.46428 1.46327 -0.001505 0.003018 0.000931 -In 4.3928 4.3928 4.38787 -0.003473 -0.003473 0.00018 -P 0.04412 0.04412 8.77036 -0.00278 -0.00278 0.005831 -P 0.03477 8.78359 0.02922 -0.003457 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10.24316 1.46051 -0.002737 -0.00026 0.003005 -In 10.24268 10.24268 4.39059 0.000386 0.000386 -0.001875 -In 10.24521 4.38842 10.24312 -0.002208 0.001599 0.002018 -In 4.38842 10.24521 10.24312 0.001599 -0.002208 0.002018 -In 7.32163 7.32163 4.39103 -0.001602 -0.001602 -0.004166 -In 7.31942 4.38813 7.31583 0.001641 0.003379 -0.002306 -In 4.38813 7.31942 7.31583 0.003379 0.001641 -0.002306 -In 1.48509 1.48509 10.25353 0.000496 0.000496 -0.004287 -In 1.48128 10.25392 1.48057 0.003666 -0.001329 0.000862 -In 10.25392 1.48128 1.48057 -0.001329 0.003666 0.000862 -In 1.48162 7.31104 4.37041 -0.002077 -0.001078 -0.000433 -In 1.485 4.37188 7.30504 0.005446 0.00021 0.00469 -In 7.31104 1.48162 4.37041 -0.001078 -0.002077 -0.000433 -In 4.37188 1.485 7.30504 0.00021 0.005446 0.00469 -In 7.3108 4.37543 1.48055 0.001567 0.001812 0.003539 -In 4.37543 7.3108 1.48055 0.001812 0.001567 0.003539 -In 10.25358 4.375 4.37118 -0.000913 0.003402 -0.008088 -In 4.375 10.25358 4.37118 0.003402 -0.000913 -0.008088 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0.003888 -P 0.00292 2.92626 5.85258 -0.003105 -0.008483 0.003888 -P 2.92626 5.85258 0.00292 -0.008483 0.003888 -0.003105 -P 0.00292 5.85258 2.92626 -0.003105 0.003888 -0.008483 -P 5.85258 2.92626 0.00292 0.003888 -0.008483 -0.003105 -P 5.85258 0.00292 2.92626 0.003888 -0.003105 -0.008483 -P 2.92918 5.8517 5.8517 0.008197 0.003479 0.003479 -P 5.8517 2.92918 5.8517 0.003479 0.008197 0.003479 -P 5.8517 5.8517 2.92918 0.003479 0.003479 0.008197 -P 2.93096 2.93096 8.77909 -7.4e-5 -7.4e-5 0.006079 -P 2.93096 8.77909 2.93096 -7.4e-5 0.006079 -7.4e-5 -P 8.77909 2.93096 2.93096 0.006079 -7.4e-5 -7.4e-5 -P 2.92685 2.92685 2.92685 -0.001184 -0.001184 -0.001184 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34978822 stress="-1.90083 0.02813 0.02813 0.02813 -1.90083 0.02813 0.02813 0.02813 -1.90083" pbc="T T T" -In 8.78091 8.78091 8.78091 0.004621 0.004621 0.004621 -In 10.33788 10.33788 10.33788 0.006537 0.006537 0.006537 -In 10.33768 7.22464 7.22464 -0.001195 -0.00525 -0.00525 -In 7.22464 10.33768 7.22464 -0.00525 -0.001195 -0.00525 -In 7.22464 7.22464 10.33768 -0.00525 -0.00525 -0.001195 -In 1.46458 10.24343 7.31851 0.004685 -0.005216 0.005079 -In 1.46458 7.31851 10.24343 0.004685 0.005079 -0.005216 -In 10.24343 1.46458 7.31851 -0.005216 0.004685 0.005079 -In 10.24343 7.31851 1.46458 -0.005216 0.005079 0.004685 -In 7.31851 1.46458 10.24343 0.005079 0.004685 -0.005216 -In 7.31851 10.24343 1.46458 0.005079 -0.005216 0.004685 -In 10.24366 10.24366 4.38985 -0.004809 -0.004809 -0.004487 -In 10.24366 4.38985 10.24366 -0.004809 -0.004487 -0.004809 -In 4.38985 10.24366 10.24366 -0.004487 -0.004809 -0.004809 -In 7.31833 7.31833 4.38968 0.002322 0.002322 -0.001517 -In 7.31833 4.38968 7.31833 0.002322 -0.001517 0.002322 -In 4.38968 7.31833 7.31833 -0.001517 0.002322 0.002322 -In 1.48439 1.48439 10.25197 0.007085 0.007085 -0.009005 -In 1.48439 10.25197 1.48439 0.007085 -0.009005 0.007085 -In 10.25197 1.48439 1.48439 -0.009005 0.007085 0.007085 -In 1.48156 7.30757 4.37354 0.011381 0.005657 -0.00031 -In 1.48156 4.37354 7.30757 0.011381 -0.00031 0.005657 -In 7.30757 1.48156 4.37354 0.005657 0.011381 -0.00031 -In 4.37354 1.48156 7.30757 -0.00031 0.011381 0.005657 -In 7.30757 4.37354 1.48156 0.005657 -0.00031 0.011381 -In 4.37354 7.30757 1.48156 -0.00031 0.005657 0.011381 -In 10.2555 4.37466 4.37466 -0.008408 -0.000563 -0.000563 -In 4.37466 10.2555 4.37466 -0.000563 -0.008408 -0.000563 -In 4.37466 4.37466 10.2555 -0.000563 -0.000563 -0.008408 -In 1.46373 1.46373 4.39049 0.001147 0.001147 -0.000632 -In 1.46373 4.39049 1.46373 0.001147 -0.000632 0.001147 -In 4.39049 1.46373 1.46373 -0.000632 0.001147 0.001147 -In 4.38939 4.38939 4.38939 0.003346 0.003346 0.003346 -P 0.03566 0.03566 8.7803 0.004446 0.004446 -0.004909 -P 0.03566 8.7803 0.03566 0.004446 -0.004909 0.004446 -P 8.7803 0.03566 0.03566 -0.004909 0.004446 0.004446 -P 0.03439 8.78115 5.82019 0.007381 0.015853 -0.008367 -P 0.03439 5.82019 8.78115 0.007381 -0.008367 0.015853 -P 8.78115 0.03439 5.82019 0.015853 0.007381 -0.008367 -P 8.78115 5.82019 0.03439 0.015853 -0.008367 0.007381 -P 5.82019 0.03439 8.78115 -0.008367 0.007381 0.015853 -P 5.82019 8.78115 0.03439 -0.008367 0.015853 0.007381 -P 8.77903 5.82077 5.82077 0.002473 -0.007236 -0.007236 -P 5.82077 8.77903 5.82077 -0.007236 0.002473 -0.007236 -P 5.82077 5.82077 8.77903 -0.007236 -0.007236 0.002473 -P 2.92791 8.78034 8.78034 -0.005784 0.006367 0.006367 -P 8.78034 2.92791 8.78034 0.006367 -0.005784 0.006367 -P 8.78034 8.78034 2.92791 0.006367 0.006367 -0.005784 -P 2.92857 0.0023 0.0023 0.001034 -0.002291 -0.002291 -P 0.0023 2.92857 0.0023 -0.002291 0.001034 -0.002291 -P 0.0023 0.0023 2.92857 -0.002291 -0.002291 0.001034 -P 2.92555 0.00291 5.85308 -0.001833 -0.004309 -0.002906 -P 0.00291 2.92555 5.85308 -0.004309 -0.001833 -0.002906 -P 2.92555 5.85308 0.00291 -0.001833 -0.002906 -0.004309 -P 0.00291 5.85308 2.92555 -0.004309 -0.002906 -0.001833 -P 5.85308 2.92555 0.00291 -0.002906 -0.001833 -0.004309 -P 5.85308 0.00291 2.92555 -0.002906 -0.004309 -0.001833 -P 2.93053 5.85193 5.85193 -0.012979 0.001229 0.001229 -P 5.85193 2.93053 5.85193 0.001229 -0.012979 0.001229 -P 5.85193 5.85193 2.93053 0.001229 0.001229 -0.012979 -P 2.93174 2.93174 8.77883 -0.020521 -0.020521 0.016744 -P 2.93174 8.77883 2.93174 -0.020521 0.016744 -0.020521 -P 8.77883 2.93174 2.93174 0.016744 -0.020521 -0.020521 -P 2.92696 2.92696 2.92696 -0.003881 -0.003881 -0.003881 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35012988 stress="-1.90323 0.01407 0.01407 0.01407 -1.90323 0.01407 0.01407 0.01407 -1.90323" pbc="T T T" -In 8.78119 8.78119 8.78119 0.00461 0.00461 0.00461 -In 10.3389 10.3389 10.3389 0.002103 0.002103 0.002103 -In 10.33821 7.22389 7.22389 0.000481 -2.7e-5 -2.7e-5 -In 7.22389 10.33821 7.22389 -2.7e-5 0.000481 -2.7e-5 -In 7.22389 7.22389 10.33821 -2.7e-5 -2.7e-5 0.000481 -In 1.46481 10.24311 7.31893 0.002984 0.000661 0.001449 -In 1.46481 7.31893 10.24311 0.002984 0.001449 0.000661 -In 10.24311 1.46481 7.31893 0.000661 0.002984 0.001449 -In 10.24311 7.31893 1.46481 0.000661 0.001449 0.002984 -In 7.31893 1.46481 10.24311 0.001449 0.002984 0.000661 -In 7.31893 10.24311 1.46481 0.001449 0.000661 0.002984 -In 10.24336 10.24336 4.38948 -0.000213 -0.000213 -0.003348 -In 10.24336 4.38948 10.24336 -0.000213 -0.003348 -0.000213 -In 4.38948 10.24336 10.24336 -0.003348 -0.000213 -0.000213 -In 7.31859 7.31859 4.38947 0.000823 0.000823 -0.002199 -In 7.31859 4.38947 7.31859 0.000823 -0.002199 0.000823 -In 4.38947 7.31859 7.31859 -0.002199 0.000823 0.000823 -In 1.48447 1.48447 10.2517 -0.000151 -0.000151 0.001449 -In 1.48447 10.2517 1.48447 -0.000151 0.001449 -0.000151 -In 10.2517 1.48447 1.48447 0.001449 -0.000151 -0.000151 -In 1.48216 7.30814 4.37343 0.003409 0.002699 -0.003194 -In 1.48216 4.37343 7.30814 0.003409 -0.003194 0.002699 -In 7.30814 1.48216 4.37343 0.002699 0.003409 -0.003194 -In 4.37343 1.48216 7.30814 -0.003194 0.003409 0.002699 -In 7.30814 4.37343 1.48216 0.002699 -0.003194 0.003409 -In 4.37343 7.30814 1.48216 -0.003194 0.002699 0.003409 -In 10.25478 4.37443 4.37443 -0.001398 -0.002206 -0.002206 -In 4.37443 10.25478 4.37443 -0.002206 -0.001398 -0.002206 -In 4.37443 4.37443 10.25478 -0.002206 -0.002206 -0.001398 -In 1.46383 1.46383 4.39024 -0.001734 -0.001734 0.002123 -In 1.46383 4.39024 1.46383 -0.001734 0.002123 -0.001734 -In 4.39024 1.46383 1.46383 0.002123 -0.001734 -0.001734 -In 4.38947 4.38947 4.38947 0.002868 0.002868 0.002868 -P 0.03602 0.03602 8.77981 0.002295 0.002295 -0.00078 -P 0.03602 8.77981 0.03602 0.002295 -0.00078 0.002295 -P 8.77981 0.03602 0.03602 -0.00078 0.002295 0.002295 -P 0.03486 8.7823 5.81971 0.003983 0.004609 -0.004627 -P 0.03486 5.81971 8.7823 0.003983 -0.004627 0.004609 -P 8.7823 0.03486 5.81971 0.004609 0.003983 -0.004627 -P 8.7823 5.81971 0.03486 0.004609 -0.004627 0.003983 -P 5.81971 0.03486 8.7823 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5.85207 0.001107 -0.007687 0.001107 -P 5.85207 5.85207 2.93008 0.001107 0.001107 -0.007687 -P 2.93069 2.93069 8.77979 -0.010664 -0.010664 0.007594 -P 2.93069 8.77979 2.93069 -0.010664 0.007594 -0.010664 -P 8.77979 2.93069 2.93069 0.007594 -0.010664 -0.010664 -P 2.92675 2.92675 2.92675 -0.000494 -0.000494 -0.000494 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35016851 stress="-1.90167 0.00652 0.00652 0.00652 -1.90167 0.00652 0.00652 0.00652 -1.90167" pbc="T T T" -In 8.78136 8.78136 8.78136 0.004469 0.004469 0.004469 -In 10.33952 10.33952 10.33952 -0.000634 -0.000634 -0.000634 -In 10.33854 7.22342 7.22342 0.001425 0.003175 0.003175 -In 7.22342 10.33854 7.22342 0.003175 0.001425 0.003175 -In 7.22342 7.22342 10.33854 0.003175 0.003175 0.001425 -In 1.46495 10.24291 7.31918 0.002002 0.004237 -0.000877 -In 1.46495 7.31918 10.24291 0.002002 -0.000877 0.004237 -In 10.24291 1.46495 7.31918 0.004237 0.002002 -0.000877 -In 10.24291 7.31918 1.46495 0.004237 -0.000877 0.002002 -In 7.31918 1.46495 10.24291 -0.000877 0.002002 0.004237 -In 7.31918 10.24291 1.46495 -0.000877 0.004237 0.002002 -In 10.24319 10.24319 4.38926 0.002563 0.002563 -0.002676 -In 10.24319 4.38926 10.24319 0.002563 -0.002676 0.002563 -In 4.38926 10.24319 10.24319 -0.002676 0.002563 0.002563 -In 7.31875 7.31875 4.38934 -0.000137 -0.000137 -0.002523 -In 7.31875 4.38934 7.31875 -0.000137 -0.002523 -0.000137 -In 4.38934 7.31875 7.31875 -0.002523 -0.000137 -0.000137 -In 1.48453 1.48453 10.25154 -0.004465 -0.004465 0.007713 -In 1.48453 10.25154 1.48453 -0.004465 0.007713 -0.004465 -In 10.25154 1.48453 1.48453 0.007713 -0.004465 -0.004465 -In 1.48252 7.30849 4.37335 -0.001383 0.000751 -0.004858 -In 1.48252 4.37335 7.30849 -0.001383 -0.004858 0.000751 -In 7.30849 1.48252 4.37335 0.000751 -0.001383 -0.004858 -In 4.37335 1.48252 7.30849 -0.004858 -0.001383 0.000751 -In 7.30849 4.37335 1.48252 0.000751 -0.004858 -0.001383 -In 4.37335 7.30849 1.48252 -0.004858 0.000751 -0.001383 -In 10.25434 4.37429 4.37429 0.002978 -0.003053 -0.003053 -In 4.37429 10.25434 4.37429 -0.003053 0.002978 -0.003053 -In 4.37429 4.37429 10.25434 -0.003053 -0.003053 0.002978 -In 1.46389 1.46389 4.39008 -0.003499 -0.003499 0.003914 -In 1.46389 4.39008 1.46389 -0.003499 0.003914 -0.003499 -In 4.39008 1.46389 1.46389 0.003914 -0.003499 -0.003499 -In 4.38953 4.38953 4.38953 0.002639 0.002639 0.002639 -P 0.03623 0.03623 8.77951 0.000973 0.000973 0.001772 -P 0.03623 8.77951 0.03623 0.000973 0.001772 0.000973 -P 8.77951 0.03623 0.03623 0.001772 0.000973 0.000973 -P 0.03515 8.783 5.81942 0.001918 -0.002268 -0.002364 -P 0.03515 5.81942 8.783 0.001918 -0.002364 -0.002268 -P 8.783 0.03515 5.81942 -0.002268 0.001918 -0.002364 -P 8.783 5.81942 0.03515 -0.002268 -0.002364 0.001918 -P 5.81942 0.03515 8.783 -0.002364 0.001918 -0.002268 -P 5.81942 8.783 0.03515 -0.002364 -0.002268 0.001918 -P 8.77871 5.82008 5.82008 0.001343 -0.003592 -0.003592 -P 5.82008 8.77871 5.82008 -0.003592 0.001343 -0.003592 -P 5.82008 5.82008 8.77871 -0.003592 -0.003592 0.001343 -P 2.92742 8.78089 8.78089 8.5e-5 -0.000106 -0.000106 -P 8.78089 2.92742 8.78089 -0.000106 8.5e-5 -0.000106 -P 8.78089 8.78089 2.92742 -0.000106 -0.000106 8.5e-5 -P 2.92875 0.00203 0.00203 -0.0044 -0.000565 -0.000565 -P 0.00203 2.92875 0.00203 -0.000565 -0.0044 -0.000565 -P 0.00203 0.00203 2.92875 -0.000565 -0.000565 -0.0044 -P 2.92507 0.00248 5.853 0.007286 -2.0e-5 0.000317 -P 0.00248 2.92507 5.853 -2.0e-5 0.007286 0.000317 -P 2.92507 5.853 0.00248 0.007286 0.000317 -2.0e-5 -P 0.00248 5.853 2.92507 -2.0e-5 0.000317 0.007286 -P 5.853 2.92507 0.00248 0.000317 0.007286 -2.0e-5 -P 5.853 0.00248 2.92507 0.000317 -2.0e-5 0.007286 -P 2.92981 5.85215 5.85215 -0.004483 0.001033 0.001033 -P 5.85215 2.92981 5.85215 0.001033 -0.004483 0.001033 -P 5.85215 5.85215 2.92981 0.001033 0.001033 -0.004483 -P 2.93004 2.93004 8.78038 -0.004625 -0.004625 0.001962 -P 2.93004 8.78038 2.93004 -0.004625 0.001962 -0.004625 -P 8.78038 2.93004 2.93004 0.001962 -0.004625 -0.004625 -P 2.92662 2.92662 2.92662 0.001534 0.001534 0.001534 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026352 stress="-1.89819 0.00255 0.00255 0.00255 -1.89819 0.00255 0.00255 0.00255 -1.89819" pbc="T T T" -In 8.78171 8.78171 8.78171 0.002245 0.002245 0.002245 -In 10.33966 10.33966 10.33966 3.0e-6 3.0e-6 3.0e-6 -In 10.33873 7.22351 7.22351 -0.000202 0.001699 0.001699 -In 7.22351 10.33873 7.22351 0.001699 -0.000202 0.001699 -In 7.22351 7.22351 10.33873 0.001699 0.001699 -0.000202 -In 1.46513 10.24315 7.3192 0.001425 0.002601 -0.001782 -In 1.46513 7.3192 10.24315 0.001425 -0.001782 0.002601 -In 10.24315 1.46513 7.3192 0.002601 0.001425 -0.001782 -In 10.24315 7.3192 1.46513 0.002601 -0.001782 0.001425 -In 7.3192 1.46513 10.24315 -0.001782 0.001425 0.002601 -In 7.3192 10.24315 1.46513 -0.001782 0.002601 0.001425 -In 10.24331 10.24331 4.38901 0.001317 0.001317 -0.000774 -In 10.24331 4.38901 10.24331 0.001317 -0.000774 0.001317 -In 4.38901 10.24331 10.24331 -0.000774 0.001317 0.001317 -In 7.31879 7.31879 4.38913 -0.000729 -0.000729 -0.001131 -In 7.31879 4.38913 7.31879 -0.000729 -0.001131 -0.000729 -In 4.38913 7.31879 7.31879 -0.001131 -0.000729 -0.000729 -In 1.48423 1.48423 10.25203 -0.003839 -0.003839 0.005232 -In 1.48423 10.25203 1.48423 -0.003839 0.005232 -0.003839 -In 10.25203 1.48423 1.48423 0.005232 -0.003839 -0.003839 -In 1.48253 7.30864 4.373 -0.000346 0.000543 -0.002473 -In 1.48253 4.373 7.30864 -0.000346 -0.002473 0.000543 -In 7.30864 1.48253 4.373 0.000543 -0.000346 -0.002473 -In 4.373 1.48253 7.30864 -0.002473 -0.000346 0.000543 -In 7.30864 4.373 1.48253 0.000543 -0.002473 -0.000346 -In 4.373 7.30864 1.48253 -0.002473 0.000543 -0.000346 -In 10.25441 4.37404 4.37404 0.000255 -0.00302 -0.00302 -In 4.37404 10.25441 4.37404 -0.00302 0.000255 -0.00302 -In 4.37404 4.37404 10.25441 -0.00302 -0.00302 0.000255 -In 1.46366 1.46366 4.39031 -0.00127 -0.00127 0.002633 -In 1.46366 4.39031 1.46366 -0.00127 0.002633 -0.00127 -In 4.39031 1.46366 1.46366 0.002633 -0.00127 -0.00127 -In 4.38972 4.38972 4.38972 0.002255 0.002255 0.002255 -P 0.03636 0.03636 8.77954 -9.5e-5 -9.5e-5 0.001297 -P 0.03636 8.77954 0.03636 -9.5e-5 0.001297 -9.5e-5 -P 8.77954 0.03636 0.03636 0.001297 -9.5e-5 -9.5e-5 -P 0.03536 8.78305 5.81917 0.001044 -0.000821 -0.000501 -P 0.03536 5.81917 8.78305 0.001044 -0.000501 -0.000821 -P 8.78305 0.03536 5.81917 -0.000821 0.001044 -0.000501 -P 8.78305 5.81917 0.03536 -0.000821 -0.000501 0.001044 -P 5.81917 0.03536 8.78305 -0.000501 0.001044 -0.000821 -P 5.81917 8.78305 0.03536 -0.000501 -0.000821 0.001044 -P 8.77877 5.81976 5.81976 0.001506 -0.001015 -0.001015 -P 5.81976 8.77877 5.81976 -0.001015 0.001506 -0.001015 -P 5.81976 5.81976 8.77877 -0.001015 -0.001015 0.001506 -P 2.92737 8.78095 8.78095 -0.000249 0.000162 0.000162 -P 8.78095 2.92737 8.78095 0.000162 -0.000249 0.000162 -P 8.78095 8.78095 2.92737 0.000162 0.000162 -0.000249 -P 2.92847 0.00196 0.00196 -0.00139 0.000739 0.000739 -P 0.00196 2.92847 0.00196 0.000739 -0.00139 0.000739 -P 0.00196 0.00196 2.92847 0.000739 0.000739 -0.00139 -P 2.92552 0.00243 5.85301 0.00261 0.000548 -0.000301 -P 0.00243 2.92552 5.85301 0.000548 0.00261 -0.000301 -P 2.92552 5.85301 0.00243 0.00261 -0.000301 0.000548 -P 0.00243 5.85301 2.92552 0.000548 -0.000301 0.00261 -P 5.85301 2.92552 0.00243 -0.000301 0.00261 0.000548 -P 5.85301 0.00243 2.92552 -0.000301 0.000548 0.00261 -P 2.92942 5.85224 5.85224 -0.002595 0.000258 0.000258 -P 5.85224 2.92942 5.85224 0.000258 -0.002595 0.000258 -P 5.85224 5.85224 2.92942 0.000258 0.000258 -0.002595 -P 2.92953 2.92953 8.78069 -0.002595 -0.002595 0.002112 -P 2.92953 8.78069 2.92953 -0.002595 0.002112 -0.002595 -P 8.78069 2.92953 2.92953 0.002112 -0.002595 -0.002595 -P 2.92669 2.92669 2.92669 0.000488 0.000488 0.000488 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030126 stress="-1.89716 -0.00208 -0.00208 -0.00208 -1.89716 -0.00208 -0.00208 -0.00208 -1.89716" pbc="T T T" -In 8.78211 8.78211 8.78211 -9.2e-5 -9.2e-5 -9.2e-5 -In 10.33982 10.33982 10.33982 0.000604 0.000604 0.000604 -In 10.33895 7.2236 7.2236 -0.002017 0.000155 0.000155 -In 7.2236 10.33895 7.2236 0.000155 -0.002017 0.000155 -In 7.2236 7.2236 10.33895 0.000155 0.000155 -0.002017 -In 1.46533 10.2434 7.31921 0.000792 0.000843 -0.002791 -In 1.46533 7.31921 10.2434 0.000792 -0.002791 0.000843 -In 10.2434 1.46533 7.31921 0.000843 0.000792 -0.002791 -In 10.2434 7.31921 1.46533 0.000843 -0.002791 0.000792 -In 7.31921 1.46533 10.2434 -0.002791 0.000792 0.000843 -In 7.31921 10.2434 1.46533 -0.002791 0.000843 0.000792 -In 10.24344 10.24344 4.38873 -1.6e-5 -1.6e-5 0.00134 -In 10.24344 4.38873 10.24344 -1.6e-5 0.00134 -1.6e-5 -In 4.38873 10.24344 10.24344 0.00134 -1.6e-5 -1.6e-5 -In 7.31883 7.31883 4.3889 -0.001397 -0.001397 0.000326 -In 7.31883 4.3889 7.31883 -0.001397 0.000326 -0.001397 -In 4.3889 7.31883 7.31883 0.000326 -0.001397 -0.001397 -In 1.48391 1.48391 10.25256 -0.003207 -0.003207 0.002585 -In 1.48391 10.25256 1.48391 -0.003207 0.002585 -0.003207 -In 10.25256 1.48391 1.48391 0.002585 -0.003207 -0.003207 -In 1.48255 7.30881 4.37261 0.000794 0.000325 0.000114 -In 1.48255 4.37261 7.30881 0.000794 0.000114 0.000325 -In 7.30881 1.48255 4.37261 0.000325 0.000794 0.000114 -In 4.37261 1.48255 7.30881 0.000114 0.000794 0.000325 -In 7.30881 4.37261 1.48255 0.000325 0.000114 0.000794 -In 4.37261 7.30881 1.48255 0.000114 0.000325 0.000794 -In 10.25449 4.37376 4.37376 -0.002703 -0.003007 -0.003007 -In 4.37376 10.25449 4.37376 -0.003007 -0.002703 -0.003007 -In 4.37376 4.37376 10.25449 -0.003007 -0.003007 -0.002703 -In 1.46342 1.46342 4.39055 0.001163 0.001163 0.001249 -In 1.46342 4.39055 1.46342 0.001163 0.001249 0.001163 -In 4.39055 1.46342 1.46342 0.001249 0.001163 0.001163 -In 4.38994 4.38994 4.38994 0.00185 0.00185 0.00185 -P 0.03651 0.03651 8.77958 -0.001265 -0.001265 0.000747 -P 0.03651 8.77958 0.03651 -0.001265 0.000747 -0.001265 -P 8.77958 0.03651 0.03651 0.000747 -0.001265 -0.001265 -P 0.0356 8.78311 5.81889 7.3e-5 0.000781 0.001535 -P 0.0356 5.81889 8.78311 7.3e-5 0.001535 0.000781 -P 8.78311 0.0356 5.81889 0.000781 7.3e-5 0.001535 -P 8.78311 5.81889 0.0356 0.000781 0.001535 7.3e-5 -P 5.81889 0.0356 8.78311 0.001535 7.3e-5 0.000781 -P 5.81889 8.78311 0.0356 0.001535 0.000781 7.3e-5 -P 8.77883 5.8194 5.8194 0.001637 0.001828 0.001828 -P 5.8194 8.77883 5.8194 0.001828 0.001637 0.001828 -P 5.8194 5.8194 8.77883 0.001828 0.001828 0.001637 -P 2.92731 8.78101 8.78101 -0.000609 0.000452 0.000452 -P 8.78101 2.92731 8.78101 0.000452 -0.000609 0.000452 -P 8.78101 8.78101 2.92731 0.000452 0.000452 -0.000609 -P 2.92816 0.00188 0.00188 0.001916 0.002173 0.002173 -P 0.00188 2.92816 0.00188 0.002173 0.001916 0.002173 -P 0.00188 0.00188 2.92816 0.002173 0.002173 0.001916 -P 2.92601 0.00237 5.85302 -0.002551 0.001178 -0.000974 -P 0.00237 2.92601 5.85302 0.001178 -0.002551 -0.000974 -P 2.92601 5.85302 0.00237 -0.002551 -0.000974 0.001178 -P 0.00237 5.85302 2.92601 0.001178 -0.000974 -0.002551 -P 5.85302 2.92601 0.00237 -0.000974 -0.002551 0.001178 -P 5.85302 0.00237 2.92601 -0.000974 0.001178 -0.002551 -P 2.92899 5.85235 5.85235 -0.000493 -0.000609 -0.000609 -P 5.85235 2.92899 5.85235 -0.000609 -0.000493 -0.000609 -P 5.85235 5.85235 2.92899 -0.000609 -0.000609 -0.000493 -P 2.92897 2.92897 8.78103 -0.000366 -0.000366 0.002259 -P 2.92897 8.78103 2.92897 -0.000366 0.002259 -0.000366 -P 8.78103 2.92897 2.92897 0.002259 -0.000366 -0.000366 -P 2.92677 2.92677 2.92677 -0.000647 -0.000647 -0.000647 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz deleted file mode 100644 index c7955dd2b0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz +++ /dev/null @@ -1,4752 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.56456149 stress="-14.31242 -2.45537 -2.45537 -2.45537 -14.31242 -2.45537 -2.45537 -2.45537 -14.31242" pbc="T T T" -In 11.58307 11.58307 8.78506 -0.031606 -0.031606 0.022197 -In 11.58307 8.78506 11.58307 -0.031606 0.022197 -0.031606 -In 8.78506 11.58307 11.58307 0.022197 -0.031606 -0.031606 -In 0.03799 8.81161 5.86818 -0.022552 0.029325 -0.018102 -In 0.03799 5.86818 8.81161 -0.022552 -0.018102 0.029325 -In 8.81161 0.03799 5.86818 0.029325 -0.022552 -0.018102 -In 8.81161 5.86818 0.03799 0.029325 -0.018102 -0.022552 -In 5.86818 0.03799 8.81161 -0.018102 -0.022552 0.029325 -In 5.86818 8.81161 0.03799 -0.018102 0.029325 -0.022552 -In 8.81031 5.90119 5.90119 -0.011801 -0.021572 -0.021572 -In 5.90119 8.81031 5.90119 -0.021572 -0.011801 -0.021572 -In 5.90119 5.90119 8.81031 -0.021572 -0.021572 -0.011801 -In 2.93546 8.78041 8.78041 0.03763 0.048468 0.048468 -In 8.78041 2.93546 8.78041 0.048468 0.03763 0.048468 -In 8.78041 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2.95112 11.6921 0.120201 -0.212243 0.120201 -In 11.6921 11.6921 2.95112 0.120201 0.120201 -0.212243 -In 2.9016 -0.00115 5.86778 0.143233 0.018278 -0.149241 -In -0.00115 2.9016 5.86778 0.018278 0.143233 -0.149241 -In 2.9016 5.86778 -0.00115 0.143233 -0.149241 0.018278 -In -0.00115 5.86778 2.9016 0.018278 -0.149241 0.143233 -In 5.86778 2.9016 -0.00115 -0.149241 0.143233 0.018278 -In 5.86778 -0.00115 2.9016 -0.149241 0.018278 0.143233 -In 2.91922 5.84187 5.84187 -0.156983 0.173171 0.173171 -In 5.84187 2.91922 5.84187 0.173171 -0.156983 0.173171 -In 5.84187 5.84187 2.91922 0.173171 0.173171 -0.156983 -In 2.9289 2.9289 8.70393 -0.068159 -0.068159 -0.023198 -In 2.9289 8.70393 2.9289 -0.068159 -0.023198 -0.068159 -In 8.70393 2.9289 2.9289 -0.023198 -0.068159 -0.068159 -In 2.92607 2.92607 2.92607 0.181153 0.181153 0.181153 -P 8.64477 8.64477 8.64477 0.5028 0.5028 0.5028 -P 10.11752 10.11752 10.11752 0.026253 0.026253 0.026253 -P 10.13421 7.34108 7.34108 -0.232295 -0.189165 -0.189165 -P 7.34108 10.13421 7.34108 -0.189165 -0.232295 -0.189165 -P 7.34108 7.34108 10.13421 -0.189165 -0.189165 -0.232295 -P 1.44858 10.27141 7.34167 -0.014154 -0.2177 0.017367 -P 1.44858 7.34167 10.27141 -0.014154 0.017367 -0.2177 -P 10.27141 1.44858 7.34167 -0.2177 -0.014154 0.017367 -P 10.27141 7.34167 1.44858 -0.2177 0.017367 -0.014154 -P 7.34167 1.44858 10.27141 0.017367 -0.014154 -0.2177 -P 7.34167 10.27141 1.44858 0.017367 -0.2177 -0.014154 -P 10.24682 10.24682 4.44242 -0.054713 -0.054713 -0.207844 -P 10.24682 4.44242 10.24682 -0.054713 -0.207844 -0.054713 -P 4.44242 10.24682 10.24682 -0.207844 -0.054713 -0.054713 -P 7.34041 7.34041 4.32879 -0.220072 -0.220072 0.350097 -P 7.34041 4.32879 7.34041 -0.220072 0.350097 -0.220072 -P 4.32879 7.34041 7.34041 0.350097 -0.220072 -0.220072 -P 1.48837 1.48837 10.21045 -0.248302 -0.248302 0.241853 -P 1.48837 10.21045 1.48837 -0.248302 0.241853 -0.248302 -P 10.21045 1.48837 1.48837 0.241853 -0.248302 -0.248302 -P 1.40274 7.31314 4.44173 0.189204 -0.018768 -0.202031 -P 1.40274 4.44173 7.31314 0.189204 -0.202031 -0.018768 -P 7.31314 1.40274 4.44173 -0.018768 0.189204 -0.202031 -P 4.44173 1.40274 7.31314 -0.202031 0.189204 -0.018768 -P 7.31314 4.44173 1.40274 -0.018768 -0.202031 0.189204 -P 4.44173 7.31314 1.40274 -0.202031 -0.018768 0.189204 -P 10.25533 4.3371 4.3371 0.028193 0.127013 0.127013 -P 4.3371 10.25533 4.3371 0.127013 0.028193 0.127013 -P 4.3371 4.3371 10.25533 0.127013 0.127013 0.028193 -P 1.47973 1.47973 4.37987 -0.149444 -0.149444 0.173403 -P 1.47973 4.37987 1.47973 -0.149444 0.173403 -0.149444 -P 4.37987 1.47973 1.47973 0.173403 -0.149444 -0.149444 -P 4.41492 4.41492 4.41492 -0.230625 -0.230625 -0.230625 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82363845 stress="-11.61513 -0.85297 -0.85297 -0.85297 -11.61513 -0.85297 -0.85297 -0.85297 -11.61513" pbc="T T T" -In 11.6613 11.6613 8.82411 0.085189 0.085189 0.13423 -In 11.6613 8.82411 11.6613 0.085189 0.13423 0.085189 -In 8.82411 11.6613 11.6613 0.13423 0.085189 0.085189 -In -0.03467 8.78727 5.91835 0.082792 0.075212 -0.034418 -In -0.03467 5.91835 8.78727 0.082792 -0.034418 0.075212 -In 8.78727 -0.03467 5.91835 0.075212 0.082792 -0.034418 -In 8.78727 5.91835 -0.03467 0.075212 -0.034418 0.082792 -In 5.91835 -0.03467 8.78727 -0.034418 0.082792 0.075212 -In 5.91835 8.78727 -0.03467 -0.034418 0.075212 0.082792 -In 8.77506 5.7909 5.7909 -0.074345 0.159706 0.159706 -In 5.7909 8.77506 5.7909 0.159706 -0.074345 0.159706 -In 5.7909 5.7909 8.77506 0.159706 0.159706 -0.074345 -In 2.91396 8.80541 8.80541 -0.019108 0.06218 0.06218 -In 8.80541 2.91396 8.80541 0.06218 -0.019108 0.06218 -In 8.80541 8.80541 2.91396 0.06218 0.06218 -0.019108 -In 2.94573 11.69302 11.69302 -0.191587 0.108283 0.108283 -In 11.69302 2.94573 11.69302 0.108283 -0.191587 0.108283 -In 11.69302 11.69302 2.94573 0.108283 0.108283 -0.191587 -In 2.90441 0.00028 5.86556 0.131995 0.013767 -0.135605 -In 0.00028 2.90441 5.86556 0.013767 0.131995 -0.135605 -In 2.90441 5.86556 0.00028 0.131995 -0.135605 0.013767 -In 0.00028 5.86556 2.90441 0.013767 -0.135605 0.131995 -In 5.86556 2.90441 0.00028 -0.135605 0.131995 0.013767 -In 5.86556 0.00028 2.90441 -0.135605 0.013767 0.131995 -In 2.92211 5.84453 5.84453 -0.142073 0.152042 0.152042 -In 5.84453 2.92211 5.84453 0.152042 -0.142073 0.152042 -In 5.84453 5.84453 2.92211 0.152042 0.152042 -0.142073 -In 2.92607 2.92607 8.71165 -0.060224 -0.060224 -0.018583 -In 2.92607 8.71165 2.92607 -0.060224 -0.018583 -0.060224 -In 8.71165 2.92607 2.92607 -0.018583 -0.060224 -0.060224 -In 2.92632 2.92632 2.92632 0.16332 0.16332 0.16332 -P 8.61999 8.61999 8.61999 0.644886 0.644886 0.644886 -P 10.10414 10.10414 10.10414 -0.001682 -0.001682 -0.001682 -P 10.14205 7.34563 7.34563 -0.205328 -0.233524 -0.233524 -P 7.34563 10.14205 7.34563 -0.233524 -0.205328 -0.233524 -P 7.34563 7.34563 10.14205 -0.233524 -0.233524 -0.205328 -P 1.45171 10.27069 7.34089 -0.012671 -0.200003 0.016891 -P 1.45171 7.34089 10.27069 -0.012671 0.016891 -0.200003 -P 10.27069 1.45171 7.34089 -0.200003 -0.012671 0.016891 -P 10.27069 7.34089 1.45171 -0.200003 0.016891 -0.012671 -P 7.34089 1.45171 10.27069 0.016891 -0.012671 -0.200003 -P 7.34089 10.27069 1.45171 0.016891 -0.200003 -0.012671 -P 10.24744 10.24744 4.43836 -0.050224 -0.050224 -0.185475 -P 10.24744 4.43836 10.24744 -0.050224 -0.185475 -0.050224 -P 4.43836 10.24744 10.24744 -0.185475 -0.050224 -0.050224 -P 7.33937 7.33937 4.33734 -0.195721 -0.195721 0.313676 -P 7.33937 4.33734 7.33937 -0.195721 0.313676 -0.195721 -P 4.33734 7.33937 7.33937 0.313676 -0.195721 -0.195721 -P 1.48019 1.48019 10.21123 -0.221977 -0.221977 0.219691 -P 1.48019 10.21123 1.48019 -0.221977 0.219691 -0.221977 -P 10.21123 1.48019 1.48019 0.219691 -0.221977 -0.221977 -P 1.40876 7.31312 4.43811 0.168865 -0.01335 -0.181676 -P 1.40876 4.43811 7.31312 0.168865 -0.181676 -0.01335 -P 7.31312 1.40876 4.43811 -0.01335 0.168865 -0.181676 -P 4.43811 1.40876 7.31312 -0.181676 0.168865 -0.01335 -P 7.31312 4.43811 1.40876 -0.01335 -0.181676 0.168865 -P 4.43811 7.31312 1.40876 -0.181676 -0.01335 0.168865 -P 10.25393 4.34179 4.34179 0.01828 0.113292 0.113292 -P 4.34179 10.25393 4.34179 0.113292 0.01828 0.113292 -P 4.34179 4.34179 10.25393 0.113292 0.113292 0.01828 -P 1.47734 1.47734 4.37933 -0.133023 -0.133023 0.155656 -P 1.47734 4.37933 1.47734 -0.133023 0.155656 -0.133023 -P 4.37933 1.47734 1.47734 0.155656 -0.133023 -0.133023 -P 4.41279 4.41279 4.41279 -0.207151 -0.207151 -0.207151 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.8238835 stress="-11.60588 -0.85014 -0.85014 -0.85014 -11.60588 -0.85014 -0.85014 -0.85014 -11.60588" pbc="T T T" -In 11.66142 11.66142 8.82416 0.085306 0.085306 0.134465 -In 11.66142 8.82416 11.66142 0.085306 0.134465 0.085306 -In 8.82416 11.66142 11.66142 0.134465 0.085306 0.085306 -In -0.03478 8.78723 5.91843 0.08311 0.075344 -0.034372 -In -0.03478 5.91843 8.78723 0.08311 -0.034372 0.075344 -In 8.78723 -0.03478 5.91843 0.075344 0.08311 -0.034372 -In 8.78723 5.91843 -0.03478 0.075344 -0.034372 0.08311 -In 5.91843 -0.03478 8.78723 -0.034372 0.08311 0.075344 -In 5.91843 8.78723 -0.03478 -0.034372 0.075344 0.08311 -In 8.77501 5.79073 5.79073 -0.074749 0.160172 0.160172 -In 5.79073 8.77501 5.79073 0.160172 -0.074749 0.160172 -In 5.79073 5.79073 8.77501 0.160172 0.160172 -0.074749 -In 2.91391 8.80545 8.80545 -0.019109 0.062219 0.062219 -In 8.80545 2.91391 8.80545 0.062219 -0.019109 0.062219 -In 8.80545 8.80545 2.91391 0.062219 0.062219 -0.019109 -In 2.94582 11.69301 11.69301 -0.191937 0.108464 0.108464 -In 11.69301 2.94582 11.69301 0.108464 -0.191937 0.108464 -In 11.69301 11.69301 2.94582 0.108464 0.108464 -0.191937 -In 2.90436 0.00025 5.86559 0.132168 0.013821 -0.135812 -In 0.00025 2.90436 5.86559 0.013821 0.132168 -0.135812 -In 2.90436 5.86559 0.00025 0.132168 -0.135812 0.013821 -In 0.00025 5.86559 2.90436 0.013821 -0.135812 0.132168 -In 5.86559 2.90436 0.00025 -0.135812 0.132168 0.013821 -In 5.86559 0.00025 2.90436 -0.135812 0.013821 0.132168 -In 2.92206 5.84449 5.84449 -0.142242 0.152372 0.152372 -In 5.84449 2.92206 5.84449 0.152372 -0.142242 0.152372 -In 5.84449 5.84449 2.92206 0.152372 0.152372 -0.142242 -In 2.92612 2.92612 8.71152 -0.060379 -0.060379 -0.018533 -In 2.92612 8.71152 2.92612 -0.060379 -0.018533 -0.060379 -In 8.71152 2.92612 2.92612 -0.018533 -0.060379 -0.060379 -In 2.92632 2.92632 2.92632 0.163593 0.163593 0.163593 -P 8.62044 8.62044 8.62044 0.642456 0.642456 0.642456 -P 10.10438 10.10438 10.10438 -0.001114 -0.001114 -0.001114 -P 10.1419 7.34554 7.34554 -0.205769 -0.232759 -0.232759 -P 7.34554 10.1419 7.34554 -0.232759 -0.205769 -0.232759 -P 7.34554 7.34554 10.1419 -0.232759 -0.232759 -0.205769 -P 1.45165 10.2707 7.3409 -0.01268 -0.200242 0.016884 -P 1.45165 7.3409 10.2707 -0.01268 0.016884 -0.200242 -P 10.2707 1.45165 7.3409 -0.200242 -0.01268 0.016884 -P 10.2707 7.3409 1.45165 -0.200242 0.016884 -0.01268 -P 7.3409 1.45165 10.2707 0.016884 -0.01268 -0.200242 -P 7.3409 10.2707 1.45165 0.016884 -0.200242 -0.01268 -P 10.24742 10.24742 4.43843 -0.050274 -0.050274 -0.185846 -P 10.24742 4.43843 10.24742 -0.050274 -0.185846 -0.050274 -P 4.43843 10.24742 10.24742 -0.185846 -0.050274 -0.050274 -P 7.33939 7.33939 4.3372 -0.196075 -0.196075 0.314207 -P 7.33939 4.3372 7.33939 -0.196075 0.314207 -0.196075 -P 4.3372 7.33939 7.33939 0.314207 -0.196075 -0.196075 -P 1.48033 1.48033 10.21123 -0.22236 -0.22236 0.220017 -P 1.48033 10.21123 1.48033 -0.22236 0.220017 -0.22236 -P 10.21123 1.48033 1.48033 0.220017 -0.22236 -0.22236 -P 1.40866 7.31312 4.43817 0.169158 -0.013429 -0.181991 -P 1.40866 4.43817 7.31312 0.169158 -0.181991 -0.013429 -P 7.31312 1.40866 4.43817 -0.013429 0.169158 -0.181991 -P 4.43817 1.40866 7.31312 -0.181991 0.169158 -0.013429 -P 7.31312 4.43817 1.40866 -0.013429 -0.181991 0.169158 -P 4.43817 7.31312 1.40866 -0.181991 -0.013429 0.169158 -P 10.25395 4.34171 4.34171 0.018388 0.113506 0.113506 -P 4.34171 10.25395 4.34171 0.113506 0.018388 0.113506 -P 4.34171 4.34171 10.25395 0.113506 0.113506 0.018388 -P 1.47738 1.47738 4.37935 -0.13327 -0.13327 0.155895 -P 1.47738 4.37935 1.47738 -0.13327 0.155895 -0.13327 -P 4.37935 1.47738 1.47738 0.155895 -0.13327 -0.13327 -P 4.41282 4.41282 4.41282 -0.207486 -0.207486 -0.207486 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82458263 stress="-11.6039 -0.84117 -0.84117 -0.84117 -11.6039 -0.84117 -0.84117 -0.84117 -11.6039" pbc="T T T" -In 11.66179 11.66179 8.8243 0.085892 0.085892 0.135223 -In 11.66179 8.8243 11.66179 0.085892 0.135223 0.085892 -In 8.8243 11.66179 11.66179 0.135223 0.085892 0.085892 -In -0.03514 8.78709 5.91869 0.083879 0.075628 -0.03407 -In -0.03514 5.91869 8.78709 0.083879 -0.03407 0.075628 -In 8.78709 -0.03514 5.91869 0.075628 0.083879 -0.03407 -In 8.78709 5.91869 -0.03514 0.075628 -0.03407 0.083879 -In 5.91869 -0.03514 8.78709 -0.03407 0.083879 0.075628 -In 5.91869 8.78709 -0.03514 -0.03407 0.075628 0.083879 -In 8.77485 5.79025 5.79025 -0.076096 0.161378 0.161378 -In 5.79025 8.77485 5.79025 0.161378 -0.076096 0.161378 -In 5.79025 5.79025 8.77485 0.161378 0.161378 -0.076096 -In 2.91376 8.80556 8.80556 -0.01922 0.062435 0.062435 -In 8.80556 2.91376 8.80556 0.062435 -0.01922 0.062435 -In 8.80556 8.80556 2.91376 0.062435 0.062435 -0.01922 -In 2.94609 11.69297 11.69297 -0.192803 0.109005 0.109005 -In 11.69297 2.94609 11.69297 0.109005 -0.192803 0.109005 -In 11.69297 11.69297 2.94609 0.109005 0.109005 -0.192803 -In 2.90422 0.00018 5.8657 0.132618 0.013933 -0.136363 -In 0.00018 2.90422 5.8657 0.013933 0.132618 -0.136363 -In 2.90422 5.8657 0.00018 0.132618 -0.136363 0.013933 -In 0.00018 5.8657 2.90422 0.013933 -0.136363 0.132618 -In 5.8657 2.90422 0.00018 -0.136363 0.132618 0.013933 -In 5.8657 0.00018 2.90422 -0.136363 0.013933 0.132618 -In 2.92189 5.84436 5.84436 -0.142862 0.153267 0.153267 -In 5.84436 2.92189 5.84436 0.153267 -0.142862 0.153267 -In 5.84436 5.84436 2.92189 0.153267 0.153267 -0.142862 -In 2.92627 2.92627 8.7111 -0.060747 -0.060747 -0.018576 -In 2.92627 8.7111 2.92627 -0.060747 -0.018576 -0.060747 -In 8.7111 2.92627 2.92627 -0.018576 -0.060747 -0.060747 -In 2.92632 2.92632 2.92632 0.164325 0.164325 0.164325 -P 8.62181 8.62181 8.62181 0.6351 0.6351 0.6351 -P 10.10509 10.10509 10.10509 0.000505 0.000505 0.000505 -P 10.14147 7.34528 7.34528 -0.207011 -0.230438 -0.230438 -P 7.34528 10.14147 7.34528 -0.230438 -0.207011 -0.230438 -P 7.34528 7.34528 10.14147 -0.230438 -0.230438 -0.207011 -P 1.45148 10.27072 7.34094 -0.012708 -0.200975 0.016853 -P 1.45148 7.34094 10.27072 -0.012708 0.016853 -0.200975 -P 10.27072 1.45148 7.34094 -0.200975 -0.012708 0.016853 -P 10.27072 7.34094 1.45148 -0.200975 0.016853 -0.012708 -P 7.34094 1.45148 10.27072 0.016853 -0.012708 -0.200975 -P 7.34094 10.27072 1.45148 0.016853 -0.200975 -0.012708 -P 10.24739 10.24739 4.43863 -0.050391 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stress="-11.59414 -0.78597 -0.78597 -0.78597 -11.59414 -0.78597 -0.78597 -0.78597 -11.59414" pbc="T T T" -In 11.66399 11.66399 8.82516 0.088929 0.088929 0.139233 -In 11.66399 8.82516 11.66399 0.088929 0.139233 0.088929 -In 8.82516 11.66399 11.66399 0.139233 0.088929 0.088929 -In -0.03725 8.78626 5.9202 0.089063 0.077449 -0.032612 -In -0.03725 5.9202 8.78626 0.089063 -0.032612 0.077449 -In 8.78626 -0.03725 5.9202 0.077449 0.089063 -0.032612 -In 8.78626 5.9202 -0.03725 0.077449 -0.032612 0.089063 -In 5.9202 -0.03725 8.78626 -0.032612 0.089063 0.077449 -In 5.9202 8.78626 -0.03725 -0.032612 0.077449 0.089063 -In 8.77389 5.78736 5.78736 -0.08415 0.169302 0.169302 -In 5.78736 8.77389 5.78736 0.169302 -0.08415 0.169302 -In 5.78736 5.78736 8.77389 0.169302 0.169302 -0.08415 -In 2.91289 8.80624 8.80624 -0.019568 0.063415 0.063415 -In 8.80624 2.91289 8.80624 0.063415 -0.019568 0.063415 -In 8.80624 8.80624 2.91289 0.063415 0.063415 -0.019568 -In 2.94771 11.69273 11.69273 -0.198385 0.112278 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1.38805 -11.6794 1.38805 1.38805 1.38805 -11.6794" pbc="T T T" -In 11.67473 11.67473 8.83768 -0.00145 -0.00145 -0.0685 -In 11.67473 8.83768 11.67473 -0.00145 -0.0685 -0.00145 -In 8.83768 11.67473 11.67473 -0.0685 -0.00145 -0.00145 -In -0.03245 8.79068 5.91766 -0.029891 -0.069244 -0.090224 -In -0.03245 5.91766 8.79068 -0.029891 -0.090224 -0.069244 -In 8.79068 -0.03245 5.91766 -0.069244 -0.029891 -0.090224 -In 8.79068 5.91766 -0.03245 -0.069244 -0.090224 -0.029891 -In 5.91766 -0.03245 8.79068 -0.090224 -0.029891 -0.069244 -In 5.91766 8.79068 -0.03245 -0.090224 -0.069244 -0.029891 -In 8.76318 5.79954 5.79954 -0.082884 0.036447 0.036447 -In 5.79954 8.76318 5.79954 0.036447 -0.082884 0.036447 -In 5.79954 5.79954 8.76318 0.036447 0.036447 -0.082884 -In 2.91227 8.81029 8.81029 0.114061 -0.125868 -0.125868 -In 8.81029 2.91227 8.81029 -0.125868 0.114061 -0.125868 -In 8.81029 8.81029 2.91227 -0.125868 -0.125868 0.114061 -In 2.93169 11.70289 11.70289 -0.014375 0.020481 0.020481 -In 11.70289 2.93169 11.70289 0.020481 -0.014375 0.020481 -In 11.70289 11.70289 2.93169 0.020481 0.020481 -0.014375 -In 2.9147 -0.00065 5.85492 0.011324 -0.060335 0.013096 -In -0.00065 2.9147 5.85492 -0.060335 0.011324 0.013096 -In 2.9147 5.85492 -0.00065 0.011324 0.013096 -0.060335 -In -0.00065 5.85492 2.9147 -0.060335 0.013096 0.011324 -In 5.85492 2.9147 -0.00065 0.013096 0.011324 -0.060335 -In 5.85492 -0.00065 2.9147 0.013096 -0.060335 0.011324 -In 2.90741 5.85648 5.85648 0.041518 -0.026605 -0.026605 -In 5.85648 2.90741 5.85648 -0.026605 0.041518 -0.026605 -In 5.85648 5.85648 2.90741 -0.026605 -0.026605 0.041518 -In 2.92135 2.92135 8.70733 -0.064421 -0.064421 0.192145 -In 2.92135 8.70733 2.92135 -0.064421 0.192145 -0.064421 -In 8.70733 2.92135 2.92135 0.192145 -0.064421 -0.064421 -In 2.9404 2.9404 2.9404 -0.058146 -0.058146 -0.058146 -P 8.69301 8.69301 8.69301 0.120346 0.120346 0.120346 -P 10.11827 10.11827 10.11827 0.118905 0.118905 0.118905 -P 10.11765 7.3247 7.3247 0.077766 0.080699 0.080699 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1.42006 4.42278 7.31252 0.009696 -0.053684 0.038479 -P 7.31252 1.42006 4.42278 0.038479 0.009696 -0.053684 -P 4.42278 1.42006 7.31252 -0.053684 0.009696 0.038479 -P 7.31252 4.42278 1.42006 0.038479 -0.053684 0.009696 -P 4.42278 7.31252 1.42006 -0.053684 0.038479 0.009696 -P 10.25464 4.34986 4.34986 -0.126059 0.056505 0.056505 -P 4.34986 10.25464 4.34986 0.056505 -0.126059 0.056505 -P 4.34986 4.34986 10.25464 0.056505 0.056505 -0.126059 -P 1.46644 1.46644 4.39346 -0.004519 -0.004519 -0.046062 -P 1.46644 4.39346 1.46644 -0.004519 -0.046062 -0.004519 -P 4.39346 1.46644 1.46644 -0.046062 -0.004519 -0.004519 -P 4.39611 4.39611 4.39611 0.058771 0.058771 0.058771 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.09040388 stress="-11.67691 1.13311 1.13311 1.13311 -11.67691 1.13311 1.13311 1.13311 -11.67691" pbc="T T T" -In 11.67551 11.67551 8.83591 0.011286 0.011286 -0.086536 -In 11.67551 8.83591 11.67551 0.011286 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0.06027 -In 8.77975 -0.03572 5.90219 0.06027 0.012688 -0.036163 -In 8.77975 5.90219 -0.03572 0.06027 -0.036163 0.012688 -In 5.90219 -0.03572 8.77975 -0.036163 0.012688 0.06027 -In 5.90219 8.77975 -0.03572 -0.036163 0.06027 0.012688 -In 8.74537 5.80885 5.80885 0.047001 0.07578 0.07578 -In 5.80885 8.74537 5.80885 0.07578 0.047001 0.07578 -In 5.80885 5.80885 8.74537 0.07578 0.07578 0.047001 -In 2.93166 8.79011 8.79011 -0.036682 0.039488 0.039488 -In 8.79011 2.93166 8.79011 0.039488 -0.036682 0.039488 -In 8.79011 8.79011 2.93166 0.039488 0.039488 -0.036682 -In 2.92356 0.00211 0.00211 0.0094 0.00481 0.00481 -In 0.00211 2.92356 0.00211 0.00481 0.0094 0.00481 -In 0.00211 0.00211 2.92356 0.00481 0.00481 0.0094 -In 2.92077 -0.0107 5.8535 -0.015518 0.000339 -0.017526 -In -0.0107 2.92077 5.8535 0.000339 -0.015518 -0.017526 -In 2.92077 5.8535 -0.0107 -0.015518 -0.017526 0.000339 -In -0.0107 5.8535 2.92077 0.000339 -0.017526 -0.015518 -In 5.8535 2.92077 -0.0107 -0.017526 -0.015518 0.000339 -In 5.8535 -0.0107 2.92077 -0.017526 0.000339 -0.015518 -In 2.91088 5.85716 5.85716 -0.051896 -0.040805 -0.040805 -In 5.85716 2.91088 5.85716 -0.040805 -0.051896 -0.040805 -In 5.85716 5.85716 2.91088 -0.040805 -0.040805 -0.051896 -In 2.90895 2.90895 8.73777 -0.017148 -0.017148 0.082171 -In 2.90895 8.73777 2.90895 -0.017148 0.082171 -0.017148 -In 8.73777 2.90895 2.90895 0.082171 -0.017148 -0.017148 -In 2.93586 2.93586 2.93586 -0.026714 -0.026714 -0.026714 -P 8.73357 8.73357 8.73357 -0.064008 -0.064008 -0.064008 -P 10.13863 10.13863 10.13863 0.097256 0.097256 0.097256 -P 10.12309 7.33042 7.33042 0.050167 0.095101 0.095101 -P 7.33042 10.12309 7.33042 0.095101 0.050167 0.095101 -P 7.33042 7.33042 10.12309 0.095101 0.095101 0.050167 -P 1.45471 10.25557 7.34171 -0.030967 -0.100892 -0.039462 -P 1.45471 7.34171 10.25557 -0.030967 -0.039462 -0.100892 -P 10.25557 1.45471 7.34171 -0.100892 -0.030967 -0.039462 -P 10.25557 7.34171 1.45471 -0.100892 -0.039462 -0.030967 -P 7.34171 1.45471 10.25557 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0.005214 -P 1.45726 1.45726 4.38684 -0.002132 -0.002132 -0.000745 -P 1.45726 4.38684 1.45726 -0.002132 -0.000745 -0.002132 -P 4.38684 1.45726 1.45726 -0.000745 -0.002132 -0.002132 -P 4.38564 4.38564 4.38564 -0.004181 -0.004181 -0.004181 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18595908 stress="-11.45653 0.11377 0.11377 0.11377 -11.45653 0.11377 0.11377 0.11377 -11.45653" pbc="T T T" -In 11.68687 11.68687 8.77558 -0.007216 -0.007216 0.003722 -In 11.68687 8.77558 11.68687 -0.007216 0.003722 -0.007216 -In 8.77558 11.68687 11.68687 0.003722 -0.007216 -0.007216 -In -0.0304 8.77456 5.86718 0.007587 0.00244 -0.002229 -In -0.0304 5.86718 8.77456 0.007587 -0.002229 0.00244 -In 8.77456 -0.0304 5.86718 0.00244 0.007587 -0.002229 -In 8.77456 5.86718 -0.0304 0.00244 -0.002229 0.007587 -In 5.86718 -0.0304 8.77456 -0.002229 0.007587 0.00244 -In 5.86718 8.77456 -0.0304 -0.002229 0.00244 0.007587 -In 8.76301 5.86352 5.86352 0.012666 -0.002834 -0.002834 -In 5.86352 8.76301 5.86352 -0.002834 0.012666 -0.002834 -In 5.86352 5.86352 8.76301 -0.002834 -0.002834 0.012666 -In 2.9184 8.774 8.774 -0.004672 -0.001486 -0.001486 -In 8.774 2.9184 8.774 -0.001486 -0.004672 -0.001486 -In 8.774 8.774 2.9184 -0.001486 -0.001486 -0.004672 -In 2.91811 -0.00591 -0.00591 0.003664 0.005718 0.005718 -In -0.00591 2.91811 -0.00591 0.005718 0.003664 0.005718 -In -0.00591 -0.00591 2.91811 0.005718 0.005718 0.003664 -In 2.92305 -0.01102 5.84688 -0.007114 -0.006024 -0.00407 -In -0.01102 2.92305 5.84688 -0.006024 -0.007114 -0.00407 -In 2.92305 5.84688 -0.01102 -0.007114 -0.00407 -0.006024 -In -0.01102 5.84688 2.92305 -0.006024 -0.00407 -0.007114 -In 5.84688 2.92305 -0.01102 -0.00407 -0.007114 -0.006024 -In 5.84688 -0.01102 2.92305 -0.00407 -0.006024 -0.007114 -In 2.91053 5.84393 5.84393 0.004636 0.009222 0.009222 -In 5.84393 2.91053 5.84393 0.009222 0.004636 0.009222 -In 5.84393 5.84393 2.91053 0.009222 0.009222 0.004636 -In 2.92048 2.92048 8.76948 0.003076 0.003076 0.008815 -In 2.92048 8.76948 2.92048 0.003076 0.008815 0.003076 -In 8.76948 2.92048 2.92048 0.008815 0.003076 0.003076 -In 2.92183 2.92183 2.92183 -0.00984 -0.00984 -0.00984 -P 8.77553 8.77553 8.77553 0.00056 0.00056 0.00056 -P 10.18005 10.18005 10.18005 0.00113 0.00113 0.00113 -P 10.1634 7.37369 7.37369 0.0004 -0.00125 -0.00125 -P 7.37369 10.1634 7.37369 -0.00125 0.0004 -0.00125 -P 7.37369 7.37369 10.1634 -0.00125 -0.00125 0.0004 -P 1.45292 10.23445 7.31287 0.008066 0.007412 -0.008737 -P 1.45292 7.31287 10.23445 0.008066 -0.008737 0.007412 -P 10.23445 1.45292 7.31287 0.007412 0.008066 -0.008737 -P 10.23445 7.31287 1.45292 0.007412 -0.008737 0.008066 -P 7.31287 1.45292 10.23445 -0.008737 0.008066 0.007412 -P 7.31287 10.23445 1.45292 -0.008737 0.007412 0.008066 -P 10.23564 10.23564 4.38227 -0.001053 -0.001053 0.003019 -P 10.23564 4.38227 10.23564 -0.001053 0.003019 -0.001053 -P 4.38227 10.23564 10.23564 0.003019 -0.001053 -0.001053 -P 7.3098 7.3098 4.37755 -0.007089 -0.007089 0.00058 -P 7.3098 4.37755 7.3098 -0.007089 0.00058 -0.007089 -P 4.37755 7.3098 7.3098 0.00058 -0.007089 -0.007089 -P 1.45123 1.45123 10.23565 -0.004679 -0.004679 -0.013498 -P 1.45123 10.23565 1.45123 -0.004679 -0.013498 -0.004679 -P 10.23565 1.45123 1.45123 -0.013498 -0.004679 -0.004679 -P 1.44214 7.31372 4.39279 0.002213 0.008981 0.00245 -P 1.44214 4.39279 7.31372 0.002213 0.00245 0.008981 -P 7.31372 1.44214 4.39279 0.008981 0.002213 0.00245 -P 4.39279 1.44214 7.31372 0.00245 0.002213 0.008981 -P 7.31372 4.39279 1.44214 0.008981 0.00245 0.002213 -P 4.39279 7.31372 1.44214 0.00245 0.008981 0.002213 -P 10.22841 4.39402 4.39402 0.004028 -0.006258 -0.006258 -P 4.39402 10.22841 4.39402 -0.006258 0.004028 -0.006258 -P 4.39402 4.39402 10.22841 -0.006258 -0.006258 0.004028 -P 1.45679 1.45679 4.38645 -0.001443 -0.001443 -0.001939 -P 1.45679 4.38645 1.45679 -0.001443 -0.001939 -0.001443 -P 4.38645 1.45679 1.45679 -0.001939 -0.001443 -0.001443 -P 4.38543 4.38543 4.38543 -0.004639 -0.004639 -0.004639 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18633756 stress="-11.45855 0.15715 0.15715 0.15715 -11.45855 0.15715 0.15715 0.15715 -11.45855" pbc="T T T" -In 11.68564 11.68564 8.77571 2.6e-5 2.6e-5 -0.008028 -In 11.68564 8.77571 11.68564 2.6e-5 -0.008028 2.6e-5 -In 8.77571 11.68564 11.68564 -0.008028 2.6e-5 2.6e-5 -In -0.02883 8.77517 5.86621 -0.001 0.001906 -0.002184 -In -0.02883 5.86621 8.77517 -0.001 -0.002184 0.001906 -In 8.77517 -0.02883 5.86621 0.001906 -0.001 -0.002184 -In 8.77517 5.86621 -0.02883 0.001906 -0.002184 -0.001 -In 5.86621 -0.02883 8.77517 -0.002184 -0.001 0.001906 -In 5.86621 8.77517 -0.02883 -0.002184 0.001906 -0.001 -In 8.76569 5.86421 5.86421 0.002311 -0.002835 -0.002835 -In 5.86421 8.76569 5.86421 -0.002835 0.002311 -0.002835 -In 5.86421 5.86421 8.76569 -0.002835 -0.002835 0.002311 -In 2.91711 8.77299 8.77299 0.002132 -0.000827 -0.000827 -In 8.77299 2.91711 8.77299 -0.000827 0.002132 -0.000827 -In 8.77299 8.77299 2.91711 -0.000827 -0.000827 0.002132 -In 2.91675 -0.00646 -0.00646 -0.001549 -0.002872 -0.002872 -In -0.00646 2.91675 -0.00646 -0.002872 -0.001549 -0.002872 -In -0.00646 -0.00646 2.91675 -0.002872 -0.002872 -0.001549 -In 2.92231 -0.01084 5.84582 0.003542 0.007564 0.00239 -In -0.01084 2.92231 5.84582 0.007564 0.003542 0.00239 -In 2.92231 5.84582 -0.01084 0.003542 0.00239 0.007564 -In -0.01084 5.84582 2.92231 0.007564 0.00239 0.003542 -In 5.84582 2.92231 -0.01084 0.00239 0.003542 0.007564 -In 5.84582 -0.01084 2.92231 0.00239 0.007564 0.003542 -In 2.91251 5.84526 5.84526 -0.002445 -0.003607 -0.003607 -In 5.84526 2.91251 5.84526 -0.003607 -0.002445 -0.003607 -In 5.84526 5.84526 2.91251 -0.003607 -0.003607 -0.002445 -In 2.92192 2.92192 8.77104 -0.004813 -0.004813 -0.001886 -In 2.92192 8.77104 2.92192 -0.004813 -0.001886 -0.004813 -In 8.77104 2.92192 2.92192 -0.001886 -0.004813 -0.004813 -In 2.91963 2.91963 2.91963 0.000745 0.000745 0.000745 -P 8.7747 8.7747 8.7747 0.005068 0.005068 0.005068 -P 10.18132 10.18132 10.18132 -0.009499 -0.009499 -0.009499 -P 10.16463 7.37412 7.37412 0.004878 0.000277 0.000277 -P 7.37412 10.16463 7.37412 0.000277 0.004878 0.000277 -P 7.37412 7.37412 10.16463 0.000277 0.000277 0.004878 -P 1.4536 10.23584 7.31149 0.000331 -0.003227 0.003084 -P 1.4536 7.31149 10.23584 0.000331 0.003084 -0.003227 -P 10.23584 1.4536 7.31149 -0.003227 0.000331 0.003084 -P 10.23584 7.31149 1.4536 -0.003227 0.003084 0.000331 -P 7.31149 1.4536 10.23584 0.003084 0.000331 -0.003227 -P 7.31149 10.23584 1.4536 0.003084 -0.003227 0.000331 -P 10.23482 10.23482 4.38175 0.000907 0.000907 0.000292 -P 10.23482 4.38175 10.23482 0.000907 0.000292 0.000907 -P 4.38175 10.23482 10.23482 0.000292 0.000907 0.000907 -P 7.30953 7.30953 4.37916 0.003673 0.003673 0.002888 -P 7.30953 4.37916 7.30953 0.003673 0.002888 0.003673 -P 4.37916 7.30953 7.30953 0.002888 0.003673 0.003673 -P 1.45058 1.45058 10.23302 -0.000284 -0.000284 0.002595 -P 1.45058 10.23302 1.45058 -0.000284 0.002595 -0.000284 -P 10.23302 1.45058 1.45058 0.002595 -0.000284 -0.000284 -P 1.44316 7.31391 4.39283 0.001172 0.000869 -0.001568 -P 1.44316 4.39283 7.31391 0.001172 -0.001568 0.000869 -P 7.31391 1.44316 4.39283 0.000869 0.001172 -0.001568 -P 4.39283 1.44316 7.31391 -0.001568 0.001172 0.000869 -P 7.31391 4.39283 1.44316 0.000869 -0.001568 0.001172 -P 4.39283 7.31391 1.44316 -0.001568 0.000869 0.001172 -P 10.22962 4.39426 4.39426 0.0043 -0.003223 -0.003223 -P 4.39426 10.22962 4.39426 -0.003223 0.0043 -0.003223 -P 4.39426 4.39426 10.22962 -0.003223 -0.003223 0.0043 -P 1.45541 1.45541 4.38521 0.002665 0.002665 -0.000981 -P 1.45541 4.38521 1.45541 0.002665 -0.000981 0.002665 -P 4.38521 1.45541 1.45541 -0.000981 0.002665 0.002665 -P 4.3843 4.3843 4.3843 -0.004754 -0.004754 -0.004754 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18634863 stress="-11.45772 0.14987 0.14987 0.14987 -11.45772 0.14987 0.14987 0.14987 -11.45772" pbc="T T T" -In 11.68584 11.68584 8.77569 -0.0011 -0.0011 -0.0061 -In 11.68584 8.77569 11.68584 -0.0011 -0.0061 -0.0011 -In 8.77569 11.68584 11.68584 -0.0061 -0.0011 -0.0011 -In -0.02909 8.77507 5.86637 0.000337 0.001967 -0.002136 -In -0.02909 5.86637 8.77507 0.000337 -0.002136 0.001967 -In 8.77507 -0.02909 5.86637 0.001967 0.000337 -0.002136 -In 8.77507 5.86637 -0.02909 0.001967 -0.002136 0.000337 -In 5.86637 -0.02909 8.77507 -0.002136 0.000337 0.001967 -In 5.86637 8.77507 -0.02909 -0.002136 0.001967 0.000337 -In 8.76525 5.8641 5.8641 0.003882 -0.002868 -0.002868 -In 5.8641 8.76525 5.8641 -0.002868 0.003882 -0.002868 -In 5.8641 5.8641 8.76525 -0.002868 -0.002868 0.003882 -In 2.91733 8.77315 8.77315 0.001087 -0.000869 -0.000869 -In 8.77315 2.91733 8.77315 -0.000869 0.001087 -0.000869 -In 8.77315 8.77315 2.91733 -0.000869 -0.000869 0.001087 -In 2.91698 -0.00637 -0.00637 -0.000645 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7.37405 7.37405 0.004122 1.5e-5 1.5e-5 -P 7.37405 10.16443 7.37405 1.5e-5 0.004122 1.5e-5 -P 7.37405 7.37405 10.16443 1.5e-5 1.5e-5 0.004122 -P 1.45348 10.23561 7.31172 0.001606 -0.001478 0.001118 -P 1.45348 7.31172 10.23561 0.001606 0.001118 -0.001478 -P 10.23561 1.45348 7.31172 -0.001478 0.001606 0.001118 -P 10.23561 7.31172 1.45348 -0.001478 0.001118 0.001606 -P 7.31172 1.45348 10.23561 0.001118 0.001606 -0.001478 -P 7.31172 10.23561 1.45348 0.001118 -0.001478 0.001606 -P 10.23495 10.23495 4.38183 0.000601 0.000601 0.000742 -P 10.23495 4.38183 10.23495 0.000601 0.000742 0.000601 -P 4.38183 10.23495 10.23495 0.000742 0.000601 0.000601 -P 7.30957 7.30957 4.37889 0.001891 0.001891 0.002476 -P 7.30957 4.37889 7.30957 0.001891 0.002476 0.001891 -P 4.37889 7.30957 7.30957 0.002476 0.001891 0.001891 -P 1.45068 1.45068 10.23346 -0.001011 -0.001011 -3.5e-5 -P 1.45068 10.23346 1.45068 -0.001011 -3.5e-5 -0.001011 -P 10.23346 1.45068 1.45068 -3.5e-5 -0.001011 -0.001011 -P 1.44299 7.31388 4.39282 0.001349 0.002226 -0.000887 -P 1.44299 4.39282 7.31388 0.001349 -0.000887 0.002226 -P 7.31388 1.44299 4.39282 0.002226 0.001349 -0.000887 -P 4.39282 1.44299 7.31388 -0.000887 0.001349 0.002226 -P 7.31388 4.39282 1.44299 0.002226 -0.000887 0.001349 -P 4.39282 7.31388 1.44299 -0.000887 0.002226 0.001349 -P 10.22942 4.39422 4.39422 0.004252 -0.003737 -0.003737 -P 4.39422 10.22942 4.39422 -0.003737 0.004252 -0.003737 -P 4.39422 4.39422 10.22942 -0.003737 -0.003737 0.004252 -P 1.45563 1.45563 4.38542 0.001991 0.001991 -0.001147 -P 1.45563 4.38542 1.45563 0.001991 -0.001147 0.001991 -P 4.38542 1.45563 1.45563 -0.001147 0.001991 0.001991 -P 4.38448 4.38448 4.38448 -0.004712 -0.004712 -0.004712 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61887743 stress="-14.33647 -1.28947 -1.28947 -1.28947 -14.33647 -1.28947 -1.28947 -1.28947 -14.33647" pbc="T T T" -In 11.58584 11.58584 8.79152 0.021572 0.021572 0.025361 -In 11.58584 8.79152 11.58584 0.021572 0.025361 0.021572 -In 8.79152 11.58584 11.58584 0.025361 0.021572 0.021572 -In 0.0331 8.81615 5.86756 -0.002209 -0.032823 0.01053 -In 0.0331 5.86756 8.81615 -0.002209 0.01053 -0.032823 -In 8.81615 0.0331 5.86756 -0.032823 -0.002209 0.01053 -In 8.81615 5.86756 0.0331 -0.032823 0.01053 -0.002209 -In 5.86756 0.0331 8.81615 0.01053 -0.002209 -0.032823 -In 5.86756 8.81615 0.0331 0.01053 -0.032823 -0.002209 -In 8.80602 5.88959 5.88959 -0.001425 -0.004118 -0.004118 -In 5.88959 8.80602 5.88959 -0.004118 -0.001425 -0.004118 -In 5.88959 5.88959 8.80602 -0.004118 -0.004118 -0.001425 -In 2.94116 8.78342 8.78342 -0.004335 0.005572 0.005572 -In 8.78342 2.94116 8.78342 0.005572 -0.004335 0.005572 -In 8.78342 8.78342 2.94116 0.005572 0.005572 -0.004335 -In 2.89837 11.70113 11.70113 0.009158 -0.003536 -0.003536 -In 11.70113 2.89837 11.70113 -0.003536 0.009158 -0.003536 -In 11.70113 11.70113 2.89837 -0.003536 -0.003536 0.009158 -In 2.93406 0.01006 5.84511 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0.016758 0.023292 -0.011311 -P 1.48264 7.33325 10.26237 0.016758 -0.011311 0.023292 -P 10.26237 1.48264 7.33325 0.023292 0.016758 -0.011311 -P 10.26237 7.33325 1.48264 0.023292 -0.011311 0.016758 -P 7.33325 1.48264 10.26237 -0.011311 0.016758 0.023292 -P 7.33325 10.26237 1.48264 -0.011311 0.023292 0.016758 -P 10.25119 10.25119 4.40147 0.011456 0.011456 -0.025102 -P 10.25119 4.40147 10.25119 0.011456 -0.025102 0.011456 -P 4.40147 10.25119 10.25119 -0.025102 0.011456 0.011456 -P 7.33019 7.33019 4.41606 -0.00543 -0.00543 -0.005979 -P 7.33019 4.41606 7.33019 -0.00543 -0.005979 -0.00543 -P 4.41606 7.33019 7.33019 -0.005979 -0.00543 -0.00543 -P 1.39874 1.39874 10.21609 -0.003255 -0.003255 0.002477 -P 1.39874 10.21609 1.39874 -0.003255 0.002477 -0.003255 -P 10.21609 1.39874 1.39874 0.002477 -0.003255 -0.003255 -P 1.46706 7.31666 4.39915 -0.016792 0.013778 0.005195 -P 1.46706 4.39915 7.31666 -0.016792 0.005195 0.013778 -P 7.31666 1.46706 4.39915 0.013778 -0.016792 0.005195 -P 4.39915 1.46706 7.31666 0.005195 -0.016792 0.013778 -P 7.31666 4.39915 1.46706 0.013778 0.005195 -0.016792 -P 4.39915 7.31666 1.46706 0.005195 0.013778 -0.016792 -P 10.2325 4.38998 4.38998 0.046313 0.007045 0.007045 -P 4.38998 10.2325 4.38998 0.007045 0.046313 0.007045 -P 4.38998 4.38998 10.2325 0.007045 0.007045 0.046313 -P 1.45805 1.45805 4.37718 -0.010394 -0.010394 -0.011111 -P 1.45805 4.37718 1.45805 -0.010394 -0.011111 -0.010394 -P 4.37718 1.45805 1.45805 -0.011111 -0.010394 -0.010394 -P 4.39543 4.39543 4.39543 -0.017281 -0.017281 -0.017281 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18646754 stress="-11.45656 0.12284 0.12284 0.12284 -11.45656 0.12284 0.12284 0.12284 -11.45656" pbc="T T T" -In 11.68547 11.68547 8.77491 -0.000892 -0.000892 -0.003601 -In 11.68547 8.77491 11.68547 -0.000892 -0.003601 -0.000892 -In 8.77491 11.68547 11.68547 -0.003601 -0.000892 -0.000892 -In -0.02876 8.77544 5.86592 -0.000198 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0.001542 0.001542 -In 5.86349 8.76805 5.86349 0.001542 0.000629 0.001542 -In 5.86349 5.86349 8.76805 0.001542 0.001542 0.000629 -In 2.91745 8.77249 8.77249 0.002609 5.1e-5 5.1e-5 -In 8.77249 2.91745 8.77249 5.1e-5 0.002609 5.1e-5 -In 8.77249 8.77249 2.91745 5.1e-5 5.1e-5 0.002609 -In 2.91612 -0.00713 -0.00713 -0.000176 3.0e-5 3.0e-5 -In -0.00713 2.91612 -0.00713 3.0e-5 -0.000176 3.0e-5 -In -0.00713 -0.00713 2.91612 3.0e-5 3.0e-5 -0.000176 -In 2.92272 -0.00876 5.84618 0.000481 0.000392 0.001266 -In -0.00876 2.92272 5.84618 0.000392 0.000481 0.001266 -In 2.92272 5.84618 -0.00876 0.000481 0.001266 0.000392 -In -0.00876 5.84618 2.92272 0.000392 0.001266 0.000481 -In 5.84618 2.92272 -0.00876 0.001266 0.000481 0.000392 -In 5.84618 -0.00876 2.92272 0.001266 0.000392 0.000481 -In 2.91292 5.84506 5.84506 0.002448 -0.000467 -0.000467 -In 5.84506 2.91292 5.84506 -0.000467 0.002448 -0.000467 -In 5.84506 5.84506 2.91292 -0.000467 -0.000467 0.002448 -In 2.92106 2.92106 8.77145 -0.001739 -0.001739 0.001569 -In 2.92106 8.77145 2.92106 -0.001739 0.001569 -0.001739 -In 8.77145 2.92106 2.92106 0.001569 -0.001739 -0.001739 -In 2.91863 2.91863 2.91863 0.001195 0.001195 0.001195 -P 8.77564 8.77564 8.77564 -0.003845 -0.003845 -0.003845 -P 10.17885 10.17885 10.17885 -0.002864 -0.002864 -0.002864 -P 10.16706 7.37426 7.37426 0.004397 -0.000864 -0.000864 -P 7.37426 10.16706 7.37426 -0.000864 0.004397 -0.000864 -P 7.37426 7.37426 10.16706 -0.000864 -0.000864 0.004397 -P 1.45446 10.23576 7.31121 0.000858 -0.000435 -0.001351 -P 1.45446 7.31121 10.23576 0.000858 -0.001351 -0.000435 -P 10.23576 1.45446 7.31121 -0.000435 0.000858 -0.001351 -P 10.23576 7.31121 1.45446 -0.000435 -0.001351 0.000858 -P 7.31121 1.45446 10.23576 -0.001351 0.000858 -0.000435 -P 7.31121 10.23576 1.45446 -0.001351 -0.000435 0.000858 -P 10.23473 10.23473 4.38146 0.000179 0.000179 -0.000157 -P 10.23473 4.38146 10.23473 0.000179 -0.000157 0.000179 -P 4.38146 10.23473 10.23473 -0.000157 0.000179 0.000179 -P 7.30989 7.30989 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2.89872 8.78685 2.89872 0.008609 -0.002144 0.008609 -In 8.78685 2.89872 2.89872 -0.002144 0.008609 0.008609 -In 2.92792 2.92792 2.92792 -0.001517 -0.001517 -0.001517 -P 8.38832 8.38832 8.38832 0.041568 0.041568 0.041568 -P 9.97476 9.97476 9.97476 0.011123 0.011123 0.011123 -P 10.21866 7.38982 7.38982 0.010615 -0.000254 -0.000254 -P 7.38982 10.21866 7.38982 -0.000254 0.010615 -0.000254 -P 7.38982 7.38982 10.21866 -0.000254 -0.000254 0.010615 -P 1.48283 10.26476 7.33336 -0.011827 -0.003849 0.002218 -P 1.48283 7.33336 10.26476 -0.011827 0.002218 -0.003849 -P 10.26476 1.48283 7.33336 -0.003849 -0.011827 0.002218 -P 10.26476 7.33336 1.48283 -0.003849 0.002218 -0.011827 -P 7.33336 1.48283 10.26476 0.002218 -0.011827 -0.003849 -P 7.33336 10.26476 1.48283 0.002218 -0.003849 -0.011827 -P 10.25345 10.25345 4.39902 -0.006284 -0.006284 0.017939 -P 10.25345 4.39902 10.25345 -0.006284 0.017939 -0.006284 -P 4.39902 10.25345 10.25345 0.017939 -0.006284 -0.006284 -P 7.33073 7.33073 4.41625 0.000175 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0.007049 0.007049 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61936986 stress="-13.96681 -0.88529 -0.88529 -0.88529 -13.96681 -0.88529 -0.88529 -0.88529 -13.96681" pbc="T T T" -In 11.59998 11.59998 8.80164 -0.004738 -0.004738 -0.00243 -In 11.59998 8.80164 11.59998 -0.004738 -0.00243 -0.004738 -In 8.80164 11.59998 11.59998 -0.00243 -0.004738 -0.004738 -In 0.02673 8.81185 5.87487 -0.013864 -0.012894 -0.003824 -In 0.02673 5.87487 8.81185 -0.013864 -0.003824 -0.012894 -In 8.81185 0.02673 5.87487 -0.012894 -0.013864 -0.003824 -In 8.81185 5.87487 0.02673 -0.012894 -0.003824 -0.013864 -In 5.87487 0.02673 8.81185 -0.003824 -0.013864 -0.012894 -In 5.87487 8.81185 0.02673 -0.003824 -0.012894 -0.013864 -In 8.80117 5.87542 5.87542 -0.001885 -0.01073 -0.01073 -In 5.87542 8.80117 5.87542 -0.01073 -0.001885 -0.01073 -In 5.87542 5.87542 8.80117 -0.01073 -0.01073 -0.001885 -In 2.93841 8.78717 8.78717 0.008624 -0.009231 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10.2183 0.025097 0.025097 -0.012667 -P 1.40609 10.2183 1.40609 0.025097 -0.012667 0.025097 -P 10.2183 1.40609 1.40609 -0.012667 0.025097 0.025097 -P 1.46325 7.31289 4.40533 -0.015627 0.020407 -0.00891 -P 1.46325 4.40533 7.31289 -0.015627 -0.00891 0.020407 -P 7.31289 1.46325 4.40533 0.020407 -0.015627 -0.00891 -P 4.40533 1.46325 7.31289 -0.00891 -0.015627 0.020407 -P 7.31289 4.40533 1.46325 0.020407 -0.00891 -0.015627 -P 4.40533 7.31289 1.46325 -0.00891 0.020407 -0.015627 -P 10.24124 4.38425 4.38425 -0.015564 0.000188 0.000188 -P 4.38425 10.24124 4.38425 0.000188 -0.015564 0.000188 -P 4.38425 4.38425 10.24124 0.000188 0.000188 -0.015564 -P 1.45568 1.45568 4.37445 0.018045 0.018045 -0.004922 -P 1.45568 4.37445 1.45568 0.018045 -0.004922 0.018045 -P 4.37445 1.45568 1.45568 -0.004922 0.018045 0.018045 -P 4.39348 4.39348 4.39348 0.015773 0.015773 0.015773 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03091647 stress="-14.36645 3.10266 3.10266 3.10266 -14.36645 3.10266 3.10266 3.10266 -14.36645" pbc="T T T" -In 11.62634 11.62634 8.90973 -0.008378 -0.008378 -0.022112 -In 11.62634 8.90973 11.62634 -0.008378 -0.022112 -0.008378 -In 8.90973 11.62634 11.62634 -0.022112 -0.008378 -0.008378 -In 11.6761 8.84924 5.90865 0.005204 -0.023387 -0.00511 -In 11.6761 5.90865 8.84924 0.005204 -0.00511 -0.023387 -In 8.84924 11.6761 5.90865 -0.023387 0.005204 -0.00511 -In 8.84924 5.90865 11.6761 -0.023387 -0.00511 0.005204 -In 5.90865 11.6761 8.84924 -0.00511 0.005204 -0.023387 -In 5.90865 8.84924 11.6761 -0.00511 -0.023387 0.005204 -In 8.77827 5.83373 5.83373 -0.011603 0.00309 0.00309 -In 5.83373 8.77827 5.83373 0.00309 -0.011603 0.00309 -In 5.83373 5.83373 8.77827 0.00309 0.00309 -0.011603 -In 2.91805 8.77932 8.77932 -0.047371 -0.124332 -0.124332 -In 8.77932 2.91805 8.77932 -0.124332 -0.047371 -0.124332 -In 8.77932 8.77932 2.91805 -0.124332 -0.124332 -0.047371 -In 2.92213 0.00951 0.00951 -7.7e-5 -0.01319 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11.70161 0.001916 0.000542 -0.007023 -In 5.86796 11.70161 2.92389 0.001916 -0.007023 0.000542 -In 2.91095 5.85406 5.85406 -0.00834 -9.6e-5 -9.6e-5 -In 5.85406 2.91095 5.85406 -9.6e-5 -0.00834 -9.6e-5 -In 5.85406 5.85406 2.91095 -9.6e-5 -9.6e-5 -0.00834 -In 2.91294 2.91294 8.77696 0.005301 0.005301 0.005787 -In 2.91294 8.77696 2.91294 0.005301 0.005787 0.005301 -In 8.77696 2.91294 2.91294 0.005787 0.005301 0.005301 -In 2.93137 2.93137 2.93137 -0.004987 -0.004987 -0.004987 -P 8.01954 8.01954 8.01954 -0.001796 -0.001796 -0.001796 -P 10.06751 10.06751 10.06751 0.003706 0.003706 0.003706 -P 10.09801 7.39369 7.39369 -7.0e-6 0.00199 0.00199 -P 7.39369 10.09801 7.39369 0.00199 -7.0e-6 0.00199 -P 7.39369 7.39369 10.09801 0.00199 0.00199 -7.0e-6 -P 1.44928 10.27714 7.3579 -0.003058 0.002217 -0.000844 -P 1.44928 7.3579 10.27714 -0.003058 -0.000844 0.002217 -P 10.27714 1.44928 7.3579 0.002217 -0.003058 -0.000844 -P 10.27714 7.3579 1.44928 0.002217 -0.000844 -0.003058 -P 7.3579 1.44928 10.27714 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5.85417 2.91006 -0.001498 -0.001498 -0.003309 -In 2.91346 2.91346 8.7777 0.002784 0.002784 -0.002102 -In 2.91346 8.7777 2.91346 0.002784 -0.002102 0.002784 -In 8.7777 2.91346 2.91346 -0.002102 0.002784 0.002784 -In 2.93108 2.93108 2.93108 0.001045 0.001045 0.001045 -P 8.0199 8.0199 8.0199 -0.004854 -0.004854 -0.004854 -P 10.06894 10.06894 10.06894 0.000923 0.000923 0.000923 -P 10.09751 7.39384 7.39384 0.002019 0.000728 0.000728 -P 7.39384 10.09751 7.39384 0.000728 0.002019 0.000728 -P 7.39384 7.39384 10.09751 0.000728 0.000728 0.002019 -P 1.44841 10.27713 7.35768 -0.003776 0.001091 -0.000322 -P 1.44841 7.35768 10.27713 -0.003776 -0.000322 0.001091 -P 10.27713 1.44841 7.35768 0.001091 -0.003776 -0.000322 -P 10.27713 7.35768 1.44841 0.001091 -0.000322 -0.003776 -P 7.35768 1.44841 10.27713 -0.000322 -0.003776 0.001091 -P 7.35768 10.27713 1.44841 -0.000322 0.001091 -0.003776 -P 10.2421 10.2421 4.36759 2.0e-6 2.0e-6 -0.000432 -P 10.2421 4.36759 10.2421 2.0e-6 -0.000432 2.0e-6 -P 4.36759 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8.76747 8.76747 -0.004134 -0.000414 -0.000414 -In 8.76747 2.90911 8.76747 -0.000414 -0.004134 -0.000414 -In 8.76747 8.76747 2.90911 -0.000414 -0.000414 -0.004134 -In 2.92978 0.01789 0.01789 0.003571 -0.001601 -0.001601 -In 0.01789 2.92978 0.01789 -0.001601 0.003571 -0.001601 -In 0.01789 0.01789 2.92978 -0.001601 -0.001601 0.003571 -In 2.92365 11.70039 5.8682 0.001841 -0.000297 0.001801 -In 11.70039 2.92365 5.8682 -0.000297 0.001841 0.001801 -In 2.92365 5.8682 11.70039 0.001841 0.001801 -0.000297 -In 11.70039 5.8682 2.92365 -0.000297 0.001801 0.001841 -In 5.8682 2.92365 11.70039 0.001801 0.001841 -0.000297 -In 5.8682 11.70039 2.92365 0.001801 -0.000297 0.001841 -In 2.90963 5.85423 5.85423 -0.001323 -0.002053 -0.002053 -In 5.85423 2.90963 5.85423 -0.002053 -0.001323 -0.002053 -In 5.85423 5.85423 2.90963 -0.002053 -0.002053 -0.001323 -In 2.91371 2.91371 8.77806 0.001791 0.001791 -0.005585 -In 2.91371 8.77806 2.91371 0.001791 -0.005585 0.001791 -In 8.77806 2.91371 2.91371 -0.005585 0.001791 0.001791 -In 2.93094 2.93094 2.93094 0.003861 0.003861 0.003861 -P 8.02008 8.02008 8.02008 -0.006326 -0.006326 -0.006326 -P 10.06962 10.06962 10.06962 -0.000402 -0.000402 -0.000402 -P 10.09727 7.39391 7.39391 0.003012 0.00012 0.00012 -P 7.39391 10.09727 7.39391 0.00012 0.003012 0.00012 -P 7.39391 7.39391 10.09727 0.00012 0.00012 0.003012 -P 1.448 10.27713 7.35757 -0.004106 0.000548 -6.2e-5 -P 1.448 7.35757 10.27713 -0.004106 -6.2e-5 0.000548 -P 10.27713 1.448 7.35757 0.000548 -0.004106 -6.2e-5 -P 10.27713 7.35757 1.448 0.000548 -6.2e-5 -0.004106 -P 7.35757 1.448 10.27713 -6.2e-5 -0.004106 0.000548 -P 7.35757 10.27713 1.448 -6.2e-5 0.000548 -0.004106 -P 10.24198 10.24198 4.36744 -1.9e-5 -1.9e-5 -0.002841 -P 10.24198 4.36744 10.24198 -1.9e-5 -0.002841 -1.9e-5 -P 4.36744 10.24198 10.24198 -0.002841 -1.9e-5 -1.9e-5 -P 7.31196 7.31196 4.37859 -0.001207 -0.001207 -0.006 -P 7.31196 4.37859 7.31196 -0.001207 -0.006 -0.001207 -P 4.37859 7.31196 7.31196 -0.006 -0.001207 -0.001207 -P 1.45866 1.45866 10.25161 0.000421 0.000421 -0.002687 -P 1.45866 10.25161 1.45866 0.000421 -0.002687 0.000421 -P 10.25161 1.45866 1.45866 -0.002687 0.000421 0.000421 -P 1.42571 7.33444 4.42344 -0.002606 0.000796 0.000892 -P 1.42571 4.42344 7.33444 -0.002606 0.000892 0.000796 -P 7.33444 1.42571 4.42344 0.000796 -0.002606 0.000892 -P 4.42344 1.42571 7.33444 0.000892 -0.002606 0.000796 -P 7.33444 4.42344 1.42571 0.000796 0.000892 -0.002606 -P 4.42344 7.33444 1.42571 0.000892 0.000796 -0.002606 -P 10.24926 4.3773 4.3773 0.003141 0.003598 0.003598 -P 4.3773 10.24926 4.3773 0.003598 0.003141 0.003598 -P 4.3773 4.3773 10.24926 0.003598 0.003598 0.003141 -P 1.4745 1.4745 4.40889 -0.002135 -0.002135 0.004707 -P 1.4745 4.40889 1.4745 -0.002135 0.004707 -0.002135 -P 4.40889 1.4745 1.4745 0.004707 -0.002135 -0.002135 -P 4.39378 4.39378 4.39378 0.002858 0.002858 0.002858 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06680798 stress="-13.99561 2.46096 2.46096 2.46096 -13.99561 2.46096 2.46096 2.46096 -13.99561" pbc="T T T" -In 11.63753 11.63753 8.90463 -0.000543 -0.000543 0.001241 -In 11.63753 8.90463 11.63753 -0.000543 0.001241 -0.000543 -In 8.90463 11.63753 11.63753 0.001241 -0.000543 -0.000543 -In 11.67726 8.84226 5.8994 -1.3e-5 0.00257 -0.000828 -In 11.67726 5.8994 8.84226 -1.3e-5 -0.000828 0.00257 -In 8.84226 11.67726 5.8994 0.00257 -1.3e-5 -0.000828 -In 8.84226 5.8994 11.67726 0.00257 -0.000828 -1.3e-5 -In 5.8994 11.67726 8.84226 -0.000828 -1.3e-5 0.00257 -In 5.8994 8.84226 11.67726 -0.000828 0.00257 -1.3e-5 -In 8.77242 5.83198 5.83198 -0.001222 0.000859 0.000859 -In 5.83198 8.77242 5.83198 0.000859 -0.001222 0.000859 -In 5.83198 5.83198 8.77242 0.000859 0.000859 -0.001222 -In 2.90799 8.76739 8.76739 -0.001893 -0.000191 -0.000191 -In 8.76739 2.90799 8.76739 -0.000191 -0.001893 -0.000191 -In 8.76739 8.76739 2.90799 -0.000191 -0.000191 -0.001893 -In 2.93031 0.01785 0.01785 0.001212 0.000592 0.000592 -In 0.01785 2.93031 0.01785 0.000592 0.001212 0.000592 -In 0.01785 0.01785 2.93031 0.000592 0.000592 0.001212 -In 2.9238 11.69997 5.8685 -0.000753 0.000807 0.002612 -In 11.69997 2.9238 5.8685 0.000807 -0.000753 0.002612 -In 2.9238 5.8685 11.69997 -0.000753 0.002612 0.000807 -In 11.69997 5.8685 2.9238 0.000807 0.002612 -0.000753 -In 5.8685 2.9238 11.69997 0.002612 -0.000753 0.000807 -In 5.8685 11.69997 2.9238 0.002612 0.000807 -0.000753 -In 2.90905 5.85404 5.85404 -0.001473 -0.000899 -0.000899 -In 5.85404 2.90905 5.85404 -0.000899 -0.001473 -0.000899 -In 5.85404 5.85404 2.90905 -0.000899 -0.000899 -0.001473 -In 2.91417 2.91417 8.77773 0.001305 0.001305 -0.003493 -In 2.91417 8.77773 2.91417 0.001305 -0.003493 0.001305 -In 8.77773 2.91417 2.91417 -0.003493 0.001305 0.001305 -In 2.93127 2.93127 2.93127 0.002186 0.002186 0.002186 -P 8.01948 8.01948 8.01948 -0.003304 -0.003304 -0.003304 -P 10.07024 10.07024 10.07024 -0.001244 -0.001244 -0.001244 -P 10.0974 7.394 7.394 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0.000932 -0.001731 0.003147 -In 2.92386 5.86861 11.6998 -0.001731 0.003147 0.000932 -In 11.6998 5.86861 2.92386 0.000932 0.003147 -0.001731 -In 5.86861 2.92386 11.6998 0.003147 -0.001731 0.000932 -In 5.86861 11.6998 2.92386 0.003147 0.000932 -0.001731 -In 2.90882 5.85396 5.85396 -0.001931 -0.000531 -0.000531 -In 5.85396 2.90882 5.85396 -0.000531 -0.001931 -0.000531 -In 5.85396 5.85396 2.90882 -0.000531 -0.000531 -0.001931 -In 2.91435 2.91435 8.7776 0.001388 0.001388 -0.00277 -In 2.91435 8.7776 2.91435 0.001388 -0.00277 0.001388 -In 8.7776 2.91435 2.91435 -0.00277 0.001388 0.001388 -In 2.9314 2.9314 2.9314 0.001722 0.001722 0.001722 -P 8.01924 8.01924 8.01924 -0.002069 -0.002069 -0.002069 -P 10.07049 10.07049 10.07049 -0.001525 -0.001525 -0.001525 -P 10.09745 7.39403 7.39403 -0.002385 -0.0017 -0.0017 -P 7.39403 10.09745 7.39403 -0.0017 -0.002385 -0.0017 -P 7.39403 7.39403 10.09745 -0.0017 -0.0017 -0.002385 -P 1.44674 10.27722 7.35742 0.001684 0.002165 0.00168 -P 1.44674 7.35742 10.27722 0.001684 0.00168 0.002165 -P 10.27722 1.44674 7.35742 0.002165 0.001684 0.00168 -P 10.27722 7.35742 1.44674 0.002165 0.00168 0.001684 -P 7.35742 1.44674 10.27722 0.00168 0.001684 0.002165 -P 7.35742 10.27722 1.44674 0.00168 0.002165 0.001684 -P 10.24183 10.24183 4.36676 -0.003643 -0.003643 -0.000731 -P 10.24183 4.36676 10.24183 -0.003643 -0.000731 -0.003643 -P 4.36676 10.24183 10.24183 -0.000731 -0.003643 -0.003643 -P 7.31185 7.31185 4.37743 -0.000391 -0.000391 -0.001196 -P 7.31185 4.37743 7.31185 -0.000391 -0.001196 -0.000391 -P 4.37743 7.31185 7.31185 -0.001196 -0.000391 -0.000391 -P 1.45928 1.45928 10.2517 0.003176 0.003176 0.000843 -P 1.45928 10.2517 1.45928 0.003176 0.000843 0.003176 -P 10.2517 1.45928 1.45928 0.000843 0.003176 0.003176 -P 1.42495 7.33479 4.42362 0.002327 -0.001549 -0.00112 -P 1.42495 4.42362 7.33479 0.002327 -0.00112 -0.001549 -P 7.33479 1.42495 4.42362 -0.001549 0.002327 -0.00112 -P 4.42362 1.42495 7.33479 -0.00112 0.002327 -0.001549 -P 7.33479 4.42362 1.42495 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0.000207 -0.000266 0.00033 -In 8.84268 5.89913 11.6769 0.000207 0.00033 -0.000266 -In 5.89913 11.6769 8.84268 0.00033 -0.000266 0.000207 -In 5.89913 8.84268 11.6769 0.00033 0.000207 -0.000266 -In 8.77193 5.83211 5.83211 -0.001372 -0.001702 -0.001702 -In 5.83211 8.77193 5.83211 -0.001702 -0.001372 -0.001702 -In 5.83211 5.83211 8.77193 -0.001702 -0.001702 -0.001372 -In 2.90669 8.76729 8.76729 0.000561 -0.00217 -0.00217 -In 8.76729 2.90669 8.76729 -0.00217 0.000561 -0.00217 -In 8.76729 8.76729 2.90669 -0.00217 -0.00217 0.000561 -In 2.9309 0.01801 0.01801 4.3e-5 0.000654 0.000654 -In 0.01801 2.9309 0.01801 0.000654 4.3e-5 0.000654 -In 0.01801 0.01801 2.9309 0.000654 0.000654 4.3e-5 -In 2.92372 11.69969 5.86919 -0.000501 0.001322 -0.001489 -In 11.69969 2.92372 5.86919 0.001322 -0.000501 -0.001489 -In 2.92372 5.86919 11.69969 -0.000501 -0.001489 0.001322 -In 11.69969 5.86919 2.92372 0.001322 -0.001489 -0.000501 -In 5.86919 2.92372 11.69969 -0.001489 -0.000501 0.001322 -In 5.86919 11.69969 2.92372 -0.001489 0.001322 -0.000501 -In 2.90825 5.85379 5.85379 0.001222 -0.000175 -0.000175 -In 5.85379 2.90825 5.85379 -0.000175 0.001222 -0.000175 -In 5.85379 5.85379 2.90825 -0.000175 -0.000175 0.001222 -In 2.91479 2.91479 8.77706 0.000786 0.000786 0.000394 -In 2.91479 8.77706 2.91479 0.000786 0.000394 0.000786 -In 8.77706 2.91479 2.91479 0.000394 0.000786 0.000786 -In 2.93181 2.93181 2.93181 -0.001366 -0.001366 -0.001366 -P 8.01864 8.01864 8.01864 0.000754 0.000754 0.000754 -P 10.07064 10.07064 10.07064 -0.001875 -0.001875 -0.001875 -P 10.09722 7.39386 7.39386 -0.000973 -0.000373 -0.000373 -P 7.39386 10.09722 7.39386 -0.000373 -0.000973 -0.000373 -P 7.39386 7.39386 10.09722 -0.000373 -0.000373 -0.000973 -P 1.44646 10.27753 7.35757 -0.000353 -0.000119 0.001251 -P 1.44646 7.35757 10.27753 -0.000353 0.001251 -0.000119 -P 10.27753 1.44646 7.35757 -0.000119 -0.000353 0.001251 -P 10.27753 7.35757 1.44646 -0.000119 0.001251 -0.000353 -P 7.35757 1.44646 10.27753 0.001251 -0.000353 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11.62656 -0.013247 0.018209 0.018209 -In 11.67789 8.84653 5.90759 0.015457 -0.010621 -0.01865 -In 11.67789 5.90759 8.84653 0.015457 -0.01865 -0.010621 -In 8.84653 11.67789 5.90759 -0.010621 0.015457 -0.01865 -In 8.84653 5.90759 11.67789 -0.010621 -0.01865 0.015457 -In 5.90759 11.67789 8.84653 -0.01865 0.015457 -0.010621 -In 5.90759 8.84653 11.67789 -0.01865 -0.010621 0.015457 -In 8.77806 5.83329 5.83329 0.000144 -0.007841 -0.007841 -In 5.83329 8.77806 5.83329 -0.007841 0.000144 -0.007841 -In 5.83329 5.83329 8.77806 -0.007841 -0.007841 0.000144 -In 2.91331 8.77 8.77 -0.003477 0.002124 0.002124 -In 8.77 2.91331 8.77 0.002124 -0.003477 0.002124 -In 8.77 8.77 2.91331 0.002124 0.002124 -0.003477 -In 2.92253 0.01012 0.01012 0.009472 0.020691 0.020691 -In 0.01012 2.92253 0.01012 0.020691 0.009472 0.020691 -In 0.01012 0.01012 2.92253 0.020691 0.020691 0.009472 -In 2.92083 11.70385 5.8678 0.010219 -0.004886 0.002878 -In 11.70385 2.92083 5.8678 -0.004886 0.010219 0.002878 -In 2.92083 5.8678 11.70385 0.010219 0.002878 -0.004886 -In 11.70385 5.8678 2.92083 -0.004886 0.002878 0.010219 -In 5.8678 2.92083 11.70385 0.002878 0.010219 -0.004886 -In 5.8678 11.70385 2.92083 0.002878 -0.004886 0.010219 -In 2.91167 5.85652 5.85652 -0.002808 -0.00053 -0.00053 -In 5.85652 2.91167 5.85652 -0.00053 -0.002808 -0.00053 -In 5.85652 5.85652 2.91167 -0.00053 -0.00053 -0.002808 -In 2.91346 2.91346 8.77438 -0.002485 -0.002485 0.014677 -In 2.91346 8.77438 2.91346 -0.002485 0.014677 -0.002485 -In 8.77438 2.91346 2.91346 0.014677 -0.002485 -0.002485 -In 2.92748 2.92748 2.92748 0.013711 0.013711 0.013711 -P 8.01883 8.01883 8.01883 -0.004112 -0.004112 -0.004112 -P 10.05084 10.05084 10.05084 0.03145 0.03145 0.03145 -P 10.09668 7.39803 7.39803 0.009037 -0.009958 -0.009958 -P 7.39803 10.09668 7.39803 -0.009958 0.009037 -0.009958 -P 7.39803 7.39803 10.09668 -0.009958 -0.009958 0.009037 -P 1.44957 10.27968 7.36343 0.002962 -0.001137 -0.013726 -P 1.44957 7.36343 10.27968 0.002962 -0.013726 -0.001137 -P 10.27968 1.44957 7.36343 -0.001137 0.002962 -0.013726 -P 10.27968 7.36343 1.44957 -0.001137 -0.013726 0.002962 -P 7.36343 1.44957 10.27968 -0.013726 0.002962 -0.001137 -P 7.36343 10.27968 1.44957 -0.013726 -0.001137 0.002962 -P 10.2435 10.2435 4.37388 -0.011419 -0.011419 -0.012201 -P 10.2435 4.37388 10.2435 -0.011419 -0.012201 -0.011419 -P 4.37388 10.2435 10.2435 -0.012201 -0.011419 -0.011419 -P 7.31589 7.31589 4.38219 -0.022316 -0.022316 -0.008661 -P 7.31589 4.38219 7.31589 -0.022316 -0.008661 -0.022316 -P 4.38219 7.31589 7.31589 -0.008661 -0.022316 -0.022316 -P 1.45234 1.45234 10.24586 0.015179 0.015179 -0.008636 -P 1.45234 10.24586 1.45234 0.015179 -0.008636 0.015179 -P 10.24586 1.45234 1.45234 -0.008636 0.015179 0.015179 -P 1.42258 7.33624 4.42746 0.012674 -0.006761 -0.008201 -P 1.42258 4.42746 7.33624 0.012674 -0.008201 -0.006761 -P 7.33624 1.42258 4.42746 -0.006761 0.012674 -0.008201 -P 4.42746 1.42258 7.33624 -0.008201 0.012674 -0.006761 -P 7.33624 4.42746 1.42258 -0.006761 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8.84526 11.67979 5.90667 -0.004733 0.002074 -0.02781 -In 8.84526 5.90667 11.67979 -0.004733 -0.02781 0.002074 -In 5.90667 11.67979 8.84526 -0.02781 0.002074 -0.004733 -In 5.90667 8.84526 11.67979 -0.02781 -0.004733 0.002074 -In 8.77899 5.83237 5.83237 -0.018407 -0.001011 -0.001011 -In 5.83237 8.77899 5.83237 -0.001011 -0.018407 -0.001011 -In 5.83237 5.83237 8.77899 -0.001011 -0.001011 -0.018407 -In 2.9118 8.77028 8.77028 0.013711 -0.015634 -0.015634 -In 8.77028 2.9118 8.77028 -0.015634 0.013711 -0.015634 -In 8.77028 8.77028 2.9118 -0.015634 -0.015634 0.013711 -In 2.92308 0.01234 0.01234 0.012102 0.00622 0.00622 -In 0.01234 2.92308 0.01234 0.00622 0.012102 0.00622 -In 0.01234 0.01234 2.92308 0.00622 0.00622 0.012102 -In 2.92198 11.70323 5.86794 0.011281 -0.00325 0.001293 -In 11.70323 2.92198 5.86794 -0.00325 0.011281 0.001293 -In 2.92198 5.86794 11.70323 0.011281 0.001293 -0.00325 -In 11.70323 5.86794 2.92198 -0.00325 0.001293 0.011281 -In 5.86794 2.92198 11.70323 0.001293 0.011281 -0.00325 -In 5.86794 11.70323 2.92198 0.001293 -0.00325 0.011281 -In 2.91101 5.85618 5.85618 0.000562 -0.006831 -0.006831 -In 5.85618 2.91101 5.85618 -0.006831 0.000562 -0.006831 -In 5.85618 5.85618 2.91101 -0.006831 -0.006831 0.000562 -In 2.91281 2.91281 8.7743 0.009389 0.009389 0.016027 -In 2.91281 8.7743 2.91281 0.009389 0.016027 0.009389 -In 8.7743 2.91281 2.91281 0.016027 0.009389 0.009389 -In 2.9284 2.9284 2.9284 0.012624 0.012624 0.012624 -P 8.01847 8.01847 8.01847 -0.002826 -0.002826 -0.002826 -P 10.05423 10.05423 10.05423 0.022263 0.022263 0.022263 -P 10.09665 7.39713 7.39713 0.014685 -0.008354 -0.008354 -P 7.39713 10.09665 7.39713 -0.008354 0.014685 -0.008354 -P 7.39713 7.39713 10.09665 -0.008354 -0.008354 0.014685 -P 1.45035 10.27965 7.36224 -0.006958 -0.001093 -0.00853 -P 1.45035 7.36224 10.27965 -0.006958 -0.00853 -0.001093 -P 10.27965 1.45035 7.36224 -0.001093 -0.006958 -0.00853 -P 10.27965 7.36224 1.45035 -0.001093 -0.00853 -0.006958 -P 7.36224 1.45035 10.27965 -0.00853 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-In 5.90443 8.84448 11.68062 -0.016069 -0.000989 -0.003418 -In 8.77806 5.83196 5.83196 -0.014416 0.000383 0.000383 -In 5.83196 8.77806 5.83196 0.000383 -0.014416 0.000383 -In 5.83196 5.83196 8.77806 0.000383 0.000383 -0.014416 -In 2.91219 8.76931 8.76931 0.002616 -0.007047 -0.007047 -In 8.76931 2.91219 8.76931 -0.007047 0.002616 -0.007047 -In 8.76931 8.76931 2.91219 -0.007047 -0.007047 0.002616 -In 2.92411 0.01356 0.01356 0.011988 0.002693 0.002693 -In 0.01356 2.92411 0.01356 0.002693 0.011988 0.002693 -In 0.01356 0.01356 2.92411 0.002693 0.002693 0.011988 -In 2.92317 11.70279 5.86808 0.001569 -0.002175 -0.000399 -In 11.70279 2.92317 5.86808 -0.002175 0.001569 -0.000399 -In 2.92317 5.86808 11.70279 0.001569 -0.000399 -0.002175 -In 11.70279 5.86808 2.92317 -0.002175 -0.000399 0.001569 -In 5.86808 2.92317 11.70279 -0.000399 0.001569 -0.002175 -In 5.86808 11.70279 2.92317 -0.000399 -0.002175 0.001569 -In 2.91081 5.85559 5.85559 0.002195 -0.005816 -0.005816 -In 5.85559 2.91081 5.85559 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10.24217 4.37215 10.24217 0.006592 -0.005048 0.006592 -P 4.37215 10.24217 10.24217 -0.005048 0.006592 0.006592 -P 7.31295 7.31295 4.38105 0.000524 0.000524 -0.00637 -P 7.31295 4.38105 7.31295 0.000524 -0.00637 0.000524 -P 4.38105 7.31295 7.31295 -0.00637 0.000524 0.000524 -P 1.45482 1.45482 10.24418 0.000329 0.000329 0.026419 -P 1.45482 10.24418 1.45482 0.000329 0.026419 0.000329 -P 10.24418 1.45482 1.45482 0.026419 0.000329 0.000329 -P 1.42584 7.33571 4.4245 -0.004825 -0.009793 0.008715 -P 1.42584 4.4245 7.33571 -0.004825 0.008715 -0.009793 -P 7.33571 1.42584 4.4245 -0.009793 -0.004825 0.008715 -P 4.4245 1.42584 7.33571 0.008715 -0.004825 -0.009793 -P 7.33571 4.4245 1.42584 -0.009793 0.008715 -0.004825 -P 4.4245 7.33571 1.42584 0.008715 -0.009793 -0.004825 -P 10.25074 4.37554 4.37554 0.00433 0.003074 0.003074 -P 4.37554 10.25074 4.37554 0.003074 0.00433 0.003074 -P 4.37554 4.37554 10.25074 0.003074 0.003074 0.00433 -P 1.47074 1.47074 4.40555 0.006768 0.006768 0.001884 -P 1.47074 4.40555 1.47074 0.006768 0.001884 0.006768 -P 4.40555 1.47074 1.47074 0.001884 0.006768 0.006768 -P 4.39312 4.39312 4.39312 0.003542 0.003542 0.003542 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06543369 stress="-14.13857 2.50665 2.50665 2.50665 -14.13857 2.50665 2.50665 2.50665 -14.13857" pbc="T T T" -In 11.63205 11.63205 8.90283 0.001349 0.001349 0.007884 -In 11.63205 8.90283 11.63205 0.001349 0.007884 0.001349 -In 8.90283 11.63205 11.63205 0.007884 0.001349 0.001349 -In 11.68176 8.84341 5.90135 -0.010991 0.004217 8.7e-5 -In 11.68176 5.90135 8.84341 -0.010991 8.7e-5 0.004217 -In 8.84341 11.68176 5.90135 0.004217 -0.010991 8.7e-5 -In 8.84341 5.90135 11.68176 0.004217 8.7e-5 -0.010991 -In 5.90135 11.68176 8.84341 8.7e-5 -0.010991 0.004217 -In 5.90135 8.84341 11.68176 8.7e-5 0.004217 -0.010991 -In 8.77678 5.83141 5.83141 -0.008956 0.002293 0.002293 -In 5.83141 8.77678 5.83141 0.002293 -0.008956 0.002293 -In 5.83141 5.83141 8.77678 0.002293 0.002293 -0.008956 -In 2.91273 8.76797 8.76797 -0.012589 0.004737 0.004737 -In 8.76797 2.91273 8.76797 0.004737 -0.012589 0.004737 -In 8.76797 8.76797 2.91273 0.004737 0.004737 -0.012589 -In 2.92553 0.01525 0.01525 0.011832 -0.002189 -0.002189 -In 0.01525 2.92553 0.01525 -0.002189 0.011832 -0.002189 -In 0.01525 0.01525 2.92553 -0.002189 -0.002189 0.011832 -In 2.9248 11.70218 5.86827 -0.011758 -0.000721 -0.002733 -In 11.70218 2.9248 5.86827 -0.000721 -0.011758 -0.002733 -In 2.9248 5.86827 11.70218 -0.011758 -0.002733 -0.000721 -In 11.70218 5.86827 2.9248 -0.000721 -0.002733 -0.011758 -In 5.86827 2.9248 11.70218 -0.002733 -0.011758 -0.000721 -In 5.86827 11.70218 2.9248 -0.002733 -0.000721 -0.011758 -In 2.91053 5.85478 5.85478 0.004482 -0.004413 -0.004413 -In 5.85478 2.91053 5.85478 -0.004413 0.004482 -0.004413 -In 5.85478 5.85478 2.91053 -0.004413 -0.004413 0.004482 -In 2.91379 2.91379 8.77684 -0.008738 -0.008738 -0.008263 -In 2.91379 8.77684 2.91379 -0.008738 -0.008263 -0.008738 -In 8.77684 2.91379 2.91379 -0.008263 -0.008738 -0.008738 -In 2.93124 2.93124 2.93124 -0.011925 -0.011925 -0.011925 -P 8.0177 8.0177 8.0177 0.007389 0.007389 0.007389 -P 10.06076 10.06076 10.06076 0.019273 0.019273 0.019273 -P 10.09901 7.395 7.395 -0.005949 -0.003684 -0.003684 -P 7.395 10.09901 7.395 -0.003684 -0.005949 -0.003684 -P 7.395 7.395 10.09901 -0.003684 -0.003684 -0.005949 -P 1.44988 10.27944 7.35982 0.005981 -0.014242 -0.006823 -P 1.44988 7.35982 10.27944 0.005981 -0.006823 -0.014242 -P 10.27944 1.44988 7.35982 -0.014242 0.005981 -0.006823 -P 10.27944 7.35982 1.44988 -0.014242 -0.006823 0.005981 -P 7.35982 1.44988 10.27944 -0.006823 0.005981 -0.014242 -P 7.35982 10.27944 1.44988 -0.006823 -0.014242 0.005981 -P 10.24222 10.24222 4.37159 0.005261 0.005261 -0.013349 -P 10.24222 4.37159 10.24222 0.005261 -0.013349 0.005261 -P 4.37159 10.24222 10.24222 -0.013349 0.005261 0.005261 -P 7.31207 7.31207 4.37958 -0.002594 -0.002594 0.005702 -P 7.31207 4.37958 7.31207 -0.002594 0.005702 -0.002594 -P 4.37958 7.31207 7.31207 0.005702 -0.002594 -0.002594 -P 1.4556 1.4556 10.24571 0.003108 0.003108 0.020321 -P 1.4556 10.24571 1.4556 0.003108 0.020321 0.003108 -P 10.24571 1.4556 1.4556 0.020321 0.003108 0.003108 -P 1.42642 7.33435 4.42447 0.000545 -0.000114 -0.000153 -P 1.42642 4.42447 7.33435 0.000545 -0.000153 -0.000114 -P 7.33435 1.42642 4.42447 -0.000114 0.000545 -0.000153 -P 4.42447 1.42642 7.33435 -0.000153 0.000545 -0.000114 -P 7.33435 4.42447 1.42642 -0.000114 -0.000153 0.000545 -P 4.42447 7.33435 1.42642 -0.000153 -0.000114 0.000545 -P 10.25021 4.37472 4.37472 0.00532 0.016503 0.016503 -P 4.37472 10.25021 4.37472 0.016503 0.00532 0.016503 -P 4.37472 4.37472 10.25021 0.016503 0.016503 0.00532 -P 1.47205 1.47205 4.407 0.007077 0.007077 0.001969 -P 1.47205 4.407 1.47205 0.007077 0.001969 0.007077 -P 4.407 1.47205 1.47205 0.001969 0.007077 0.007077 -P 4.39294 4.39294 4.39294 0.012849 0.012849 0.012849 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06614088 stress="-14.07624 2.44921 2.44921 2.44921 -14.07624 2.44921 2.44921 2.44921 -14.07624" pbc="T T T" -In 11.63325 11.63325 8.90258 0.006057 0.006057 0.002802 -In 11.63325 8.90258 11.63325 0.006057 0.002802 0.006057 -In 8.90258 11.63325 11.63325 0.002802 0.006057 0.006057 -In 11.68129 8.84331 5.90002 -0.009921 -0.001067 0.003635 -In 11.68129 5.90002 8.84331 -0.009921 0.003635 -0.001067 -In 8.84331 11.68129 5.90002 -0.001067 -0.009921 0.003635 -In 8.84331 5.90002 11.68129 -0.001067 0.003635 -0.009921 -In 5.90002 11.68129 8.84331 0.003635 -0.009921 -0.001067 -In 5.90002 8.84331 11.68129 0.003635 -0.001067 -0.009921 -In 8.77544 5.83137 5.83137 -0.005336 0.002487 0.002487 -In 5.83137 8.77544 5.83137 0.002487 -0.005336 0.002487 -In 5.83137 5.83137 8.77544 0.002487 0.002487 -0.005336 -In 2.91187 8.76781 8.76781 -0.003439 0.000959 0.000959 -In 8.76781 2.91187 8.76781 0.000959 -0.003439 0.000959 -In 8.76781 8.76781 2.91187 0.000959 0.000959 -0.003439 -In 2.92719 0.01579 0.01579 0.006939 0.004365 0.004365 -In 0.01579 2.92719 0.01579 0.004365 0.006939 0.004365 -In 0.01579 0.01579 2.92719 0.004365 0.004365 0.006939 -In 2.92448 11.70185 5.86812 -0.004584 -0.000108 -0.000844 -In 11.70185 2.92448 5.86812 -0.000108 -0.004584 -0.000844 -In 2.92448 5.86812 11.70185 -0.004584 -0.000844 -0.000108 -In 11.70185 5.86812 2.92448 -0.000108 -0.000844 -0.004584 -In 5.86812 2.92448 11.70185 -0.000844 -0.004584 -0.000108 -In 5.86812 11.70185 2.92448 -0.000844 -0.000108 -0.004584 -In 2.9108 5.85404 5.85404 0.000842 0.00147 0.00147 -In 5.85404 2.9108 5.85404 0.00147 0.000842 0.00147 -In 5.85404 5.85404 2.9108 0.00147 0.00147 0.000842 -In 2.91327 2.91327 8.77675 -0.00173 -0.00173 -0.000912 -In 2.91327 8.77675 2.91327 -0.00173 -0.000912 -0.00173 -In 8.77675 2.91327 2.91327 -0.000912 -0.00173 -0.00173 -In 2.93092 2.93092 2.93092 -8.7e-5 -8.7e-5 -8.7e-5 -P 8.01815 8.01815 8.01815 0.006242 0.006242 0.006242 -P 10.0641 10.0641 10.0641 0.007418 0.007418 0.007418 -P 10.09909 7.39414 7.39414 -0.006384 0.000284 0.000284 -P 7.39414 10.09909 7.39414 0.000284 -0.006384 0.000284 -P 7.39414 7.39414 10.09909 0.000284 0.000284 -0.006384 -P 1.45029 10.27815 7.35861 -0.00423 -0.003239 -0.000357 -P 1.45029 7.35861 10.27815 -0.00423 -0.000357 -0.003239 -P 10.27815 1.45029 7.35861 -0.003239 -0.00423 -0.000357 -P 10.27815 7.35861 1.45029 -0.003239 -0.000357 -0.00423 -P 7.35861 1.45029 10.27815 -0.000357 -0.00423 -0.003239 -P 7.35861 10.27815 1.45029 -0.000357 -0.003239 -0.00423 -P 10.24269 10.24269 4.37018 -0.001906 -0.001906 -0.008006 -P 10.24269 4.37018 10.24269 -0.001906 -0.008006 -0.001906 -P 4.37018 10.24269 10.24269 -0.008006 -0.001906 -0.001906 -P 7.31146 7.31146 4.37944 0.002789 0.002789 -0.000199 -P 7.31146 4.37944 7.31146 0.002789 -0.000199 0.002789 -P 4.37944 7.31146 7.31146 -0.000199 0.002789 0.002789 -P 1.45622 1.45622 10.24815 0.003681 0.003681 0.005821 -P 1.45622 10.24815 1.45622 0.003681 0.005821 0.003681 -P 10.24815 1.45622 1.45622 0.005821 0.003681 0.003681 -P 1.42672 7.33375 4.42445 -0.002238 0.003166 -0.004526 -P 1.42672 4.42445 7.33375 -0.002238 -0.004526 0.003166 -P 7.33375 1.42672 4.42445 0.003166 -0.002238 -0.004526 -P 4.42445 1.42672 7.33375 -0.004526 -0.002238 0.003166 -P 7.33375 4.42445 1.42672 0.003166 -0.004526 -0.002238 -P 4.42445 7.33375 1.42672 -0.004526 0.003166 -0.002238 -P 10.25044 4.37581 4.37581 -0.00186 0.005819 0.005819 -P 4.37581 10.25044 4.37581 0.005819 -0.00186 0.005819 -P 4.37581 4.37581 10.25044 0.005819 0.005819 -0.00186 -P 1.47324 1.47324 4.4078 -0.00066 -0.00066 8.3e-5 -P 1.47324 4.4078 1.47324 -0.00066 8.3e-5 -0.00066 -P 4.4078 1.47324 1.47324 8.3e-5 -0.00066 -0.00066 -P 4.39398 4.39398 4.39398 -0.002527 -0.002527 -0.002527 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066204 stress="-14.04889 2.42851 2.42851 2.42851 -14.04889 2.42851 2.42851 2.42851 -14.04889" pbc="T T T" -In 11.63368 11.63368 8.90249 0.007478 0.007478 0.001281 -In 11.63368 8.90249 11.63368 0.007478 0.001281 0.007478 -In 8.90249 11.63368 11.63368 0.001281 0.007478 0.007478 -In 11.68112 8.84328 5.89954 -0.009631 -0.002877 0.00492 -In 11.68112 5.89954 8.84328 -0.009631 0.00492 -0.002877 -In 8.84328 11.68112 5.89954 -0.002877 -0.009631 0.00492 -In 8.84328 5.89954 11.68112 -0.002877 0.00492 -0.009631 -In 5.89954 11.68112 8.84328 0.00492 -0.009631 -0.002877 -In 5.89954 8.84328 11.68112 0.00492 -0.002877 -0.009631 -In 8.77496 5.83136 5.83136 -0.003818 0.002638 0.002638 -In 5.83136 8.77496 5.83136 0.002638 -0.003818 0.002638 -In 5.83136 5.83136 8.77496 0.002638 0.002638 -0.003818 -In 2.91156 8.76775 8.76775 -0.000138 -0.000451 -0.000451 -In 8.76775 2.91156 8.76775 -0.000451 -0.000138 -0.000451 -In 8.76775 8.76775 2.91156 -0.000451 -0.000451 -0.000138 -In 2.92777 0.01599 0.01599 0.005173 0.006666 0.006666 -In 0.01599 2.92777 0.01599 0.006666 0.005173 0.006666 -In 0.01599 0.01599 2.92777 0.006666 0.006666 0.005173 -In 2.92437 11.70173 5.86806 -0.001873 0.000277 -0.000144 -In 11.70173 2.92437 5.86806 0.000277 -0.001873 -0.000144 -In 2.92437 5.86806 11.70173 -0.001873 -0.000144 0.000277 -In 11.70173 5.86806 2.92437 0.000277 -0.000144 -0.001873 -In 5.86806 2.92437 11.70173 -0.000144 -0.001873 0.000277 -In 5.86806 11.70173 2.92437 -0.000144 0.000277 -0.001873 -In 2.9109 5.85378 5.85378 -0.000499 0.003773 0.003773 -In 5.85378 2.9109 5.85378 0.003773 -0.000499 0.003773 -In 5.85378 5.85378 2.9109 0.003773 0.003773 -0.000499 -In 2.91309 2.91309 8.77672 0.000676 0.000676 0.001596 -In 2.91309 8.77672 2.91309 0.000676 0.001596 0.000676 -In 8.77672 2.91309 2.91309 0.001596 0.000676 0.000676 -In 2.9308 2.9308 2.9308 0.004235 0.004235 0.004235 -P 8.01832 8.01832 8.01832 0.005789 0.005789 0.005789 -P 10.06528 10.06528 10.06528 0.003307 0.003307 0.003307 -P 10.09911 7.39384 7.39384 -0.00658 0.001624 0.001624 -P 7.39384 10.09911 7.39384 0.001624 -0.00658 0.001624 -P 7.39384 7.39384 10.09911 0.001624 0.001624 -0.00658 -P 1.45043 10.27769 7.35819 -0.007887 0.000581 0.001839 -P 1.45043 7.35819 10.27769 -0.007887 0.001839 0.000581 -P 10.27769 1.45043 7.35819 0.000581 -0.007887 0.001839 -P 10.27769 7.35819 1.45043 0.000581 0.001839 -0.007887 -P 7.35819 1.45043 10.27769 0.001839 -0.007887 0.000581 -P 7.35819 10.27769 1.45043 0.001839 0.000581 -0.007887 -P 10.24286 10.24286 4.36968 -0.004489 -0.004489 -0.006196 -P 10.24286 4.36968 10.24286 -0.004489 -0.006196 -0.004489 -P 4.36968 10.24286 10.24286 -0.006196 -0.004489 -0.004489 -P 7.31124 7.31124 4.3794 0.004639 0.004639 -0.002326 -P 7.31124 4.3794 7.31124 0.004639 -0.002326 0.004639 -P 4.3794 7.31124 7.31124 -0.002326 0.004639 0.004639 -P 1.45644 1.45644 10.24902 0.003886 0.003886 0.000725 -P 1.45644 10.24902 1.45644 0.003886 0.000725 0.003886 -P 10.24902 1.45644 1.45644 0.000725 0.003886 0.003886 -P 1.42683 7.33353 4.42444 -0.003253 0.004266 -0.006124 -P 1.42683 4.42444 7.33353 -0.003253 -0.006124 0.004266 -P 7.33353 1.42683 4.42444 0.004266 -0.003253 -0.006124 -P 4.42444 1.42683 7.33353 -0.006124 -0.003253 0.004266 -P 7.33353 4.42444 1.42683 0.004266 -0.006124 -0.003253 -P 4.42444 7.33353 1.42683 -0.006124 0.004266 -0.003253 -P 10.25052 4.37619 4.37619 -0.004412 0.002048 0.002048 -P 4.37619 10.25052 4.37619 0.002048 -0.004412 0.002048 -P 4.37619 4.37619 10.25052 0.002048 0.002048 -0.004412 -P 1.47366 1.47366 4.40809 -0.003396 -0.003396 -0.000569 -P 1.47366 4.40809 1.47366 -0.003396 -0.000569 -0.003396 -P 4.40809 1.47366 1.47366 -0.000569 -0.003396 -0.003396 -P 4.39435 4.39435 4.39435 -0.007942 -0.007942 -0.007942 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz deleted file mode 100644 index cbbbc4a80c..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz +++ /dev/null @@ -1,1188 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.87654462 stress="-7.80816 -0.05086 -0.05086 -0.05086 -7.80816 -0.05086 -0.05086 -0.05086 -7.80816" pbc="T T T" -In 8.84115 8.84115 8.84115 0.32346 0.32346 0.32346 -In 10.31178 7.32211 7.32211 0.309827 -0.289567 -0.289567 -In 7.32211 10.31178 7.32211 -0.289567 0.309827 -0.289567 -In 7.32211 7.32211 10.31178 -0.289567 -0.289567 0.309827 -In 1.40743 10.17928 7.34499 -0.001032 0.025033 -0.002687 -In 1.40743 7.34499 10.17928 -0.001032 -0.002687 0.025033 -In 10.17928 1.40743 7.34499 0.025033 -0.001032 -0.002687 -In 10.17928 7.34499 1.40743 0.025033 -0.002687 -0.001032 -In 7.34499 1.40743 10.17928 -0.002687 -0.001032 0.025033 -In 7.34499 10.17928 1.40743 -0.002687 0.025033 -0.001032 -In 10.24382 10.24382 4.39164 0.014624 0.014624 0.119551 -In 10.24382 4.39164 10.24382 0.014624 0.119551 0.014624 -In 4.39164 10.24382 10.24382 0.119551 0.014624 0.014624 -In 7.32203 7.32203 4.41989 -0.100604 -0.100604 -0.06676 -In 7.32203 4.41989 7.32203 -0.100604 -0.06676 -0.100604 -In 4.41989 7.32203 7.32203 -0.06676 -0.100604 -0.100604 -In 1.46287 1.46287 10.29351 9.0e-5 9.0e-5 -0.010278 -In 1.46287 10.29351 1.46287 9.0e-5 -0.010278 9.0e-5 -In 10.29351 1.46287 1.46287 -0.010278 9.0e-5 9.0e-5 -In 1.50323 7.31525 4.34891 -0.136067 -0.102406 0.130431 -In 1.50323 4.34891 7.31525 -0.136067 0.130431 -0.102406 -In 7.31525 1.50323 4.34891 -0.102406 -0.136067 0.130431 -In 4.34891 1.50323 7.31525 0.130431 -0.136067 -0.102406 -In 7.31525 4.34891 1.50323 -0.102406 0.130431 -0.136067 -In 4.34891 7.31525 1.50323 0.130431 -0.102406 -0.136067 -In 10.2349 4.38711 4.38711 0.137822 -0.044652 -0.044652 -In 4.38711 10.2349 4.38711 -0.044652 0.137822 -0.044652 -In 4.38711 4.38711 10.2349 -0.044652 -0.044652 0.137822 -In 1.45524 1.45524 4.39696 0.131079 0.131079 0.125084 -In 1.45524 4.39696 1.45524 0.131079 0.125084 0.131079 -In 4.39696 1.45524 1.45524 0.125084 0.131079 0.131079 -In 4.39328 4.39328 4.39328 -0.009971 -0.009971 -0.009971 -P 10.30211 10.30211 10.30211 0.018582 0.018582 0.018582 -P 11.60621 11.60621 8.9722 -0.03992 -0.03992 0.025552 -P 11.60621 8.9722 11.60621 -0.03992 0.025552 -0.03992 -P 8.9722 11.60621 11.60621 0.025552 -0.03992 -0.03992 -P 0.0348 8.7541 5.79074 -0.040137 -0.010381 0.01552 -P 0.0348 5.79074 8.7541 -0.040137 0.01552 -0.010381 -P 8.7541 0.0348 5.79074 -0.010381 -0.040137 0.01552 -P 8.7541 5.79074 0.0348 -0.010381 0.01552 -0.040137 -P 5.79074 0.0348 8.7541 0.01552 -0.040137 -0.010381 -P 5.79074 8.7541 0.0348 0.01552 -0.010381 -0.040137 -P 8.80947 5.85693 5.85693 -0.001878 -0.008776 -0.008776 -P 5.85693 8.80947 5.85693 -0.008776 -0.001878 -0.008776 -P 5.85693 5.85693 8.80947 -0.008776 -0.008776 -0.001878 -P 2.93849 8.78261 8.78261 -0.053479 -0.019501 -0.019501 -P 8.78261 2.93849 8.78261 -0.019501 -0.053479 -0.019501 -P 8.78261 8.78261 2.93849 -0.019501 -0.019501 -0.053479 -P 2.95329 0.00703 0.00703 -0.146597 -0.065171 -0.065171 -P 0.00703 2.95329 0.00703 -0.065171 -0.146597 -0.065171 -P 0.00703 0.00703 2.95329 -0.065171 -0.065171 -0.146597 -P 2.87645 11.6988 5.9049 0.120513 -0.04356 -0.15089 -P 11.6988 2.87645 5.9049 -0.04356 0.120513 -0.15089 -P 2.87645 5.9049 11.6988 0.120513 -0.15089 -0.04356 -P 11.6988 5.9049 2.87645 -0.04356 -0.15089 0.120513 -P 5.9049 2.87645 11.6988 -0.15089 0.120513 -0.04356 -P 5.9049 11.6988 2.87645 -0.15089 -0.04356 0.120513 -P 2.93184 5.84544 5.84544 0.00672 0.102456 0.102456 -P 5.84544 2.93184 5.84544 0.102456 0.00672 0.102456 -P 5.84544 5.84544 2.93184 0.102456 0.102456 0.00672 -P 2.902 2.902 8.78263 0.013233 0.013233 0.28668 -P 2.902 8.78263 2.902 0.013233 0.28668 0.013233 -P 8.78263 2.902 2.902 0.28668 0.013233 0.013233 -P 2.92994 2.92994 2.92994 -0.059573 -0.059573 -0.059573 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96354836 stress="-8.08461 0.17121 0.17121 0.17121 -8.08461 0.17121 0.17121 0.17121 -8.08461" pbc="T T T" -In 8.86707 8.86707 8.86707 -0.001978 -0.001978 -0.001978 -In 10.32289 7.29594 7.29594 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1.48907 7.31564 4.35983 0.000593 0.000458 0.008075 -In 1.48907 4.35983 7.31564 0.000593 0.008075 0.000458 -In 7.31564 1.48907 4.35983 0.000458 0.000593 0.008075 -In 4.35983 1.48907 7.31564 0.008075 0.000593 0.000458 -In 7.31564 4.35983 1.48907 0.000458 0.008075 0.000593 -In 4.35983 7.31564 1.48907 0.008075 0.000458 0.000593 -In 10.24372 4.37472 4.37472 -0.001807 0.004205 0.004205 -In 4.37472 10.24372 4.37472 0.004205 -0.001807 0.004205 -In 4.37472 4.37472 10.24372 0.004205 0.004205 -0.001807 -In 1.46711 1.46711 4.40577 0.003965 0.003965 -0.001063 -In 1.46711 4.40577 1.46711 0.003965 -0.001063 0.003965 -In 4.40577 1.46711 1.46711 -0.001063 0.003965 0.003965 -In 4.39388 4.39388 4.39388 -0.00144 -0.00144 -0.00144 -P 10.31322 10.31322 10.31322 -0.010154 -0.010154 -0.010154 -P 11.60851 11.60851 8.96993 -0.001009 -0.001009 0.013877 -P 11.60851 8.96993 11.60851 -0.001009 0.013877 -0.001009 -P 8.96993 11.60851 11.60851 0.013877 -0.001009 -0.001009 -P 0.03414 8.76034 5.79621 -0.013072 0.008551 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0.004283 0.009231 0.000571 -In 7.34218 1.41751 10.19006 0.009231 0.000571 0.004283 -In 7.34218 10.19006 1.41751 0.009231 0.004283 0.000571 -In 10.24532 10.24532 4.40073 -0.001177 -0.001177 -0.000379 -In 10.24532 4.40073 10.24532 -0.001177 -0.000379 -0.001177 -In 4.40073 10.24532 10.24532 -0.000379 -0.001177 -0.001177 -In 7.30979 7.30979 4.40743 0.003914 0.003914 0.007643 -In 7.30979 4.40743 7.30979 0.003914 0.007643 0.003914 -In 4.40743 7.30979 7.30979 0.007643 0.003914 0.003914 -In 1.45981 1.45981 10.2947 0.001077 0.001077 -0.001676 -In 1.45981 10.2947 1.45981 0.001077 -0.001676 0.001077 -In 10.2947 1.45981 1.45981 -0.001676 0.001077 0.001077 -In 1.48819 7.31652 4.36203 -0.007159 0.001913 -0.000468 -In 1.48819 4.36203 7.31652 -0.007159 -0.000468 0.001913 -In 7.31652 1.48819 4.36203 0.001913 -0.007159 -0.000468 -In 4.36203 1.48819 7.31652 -0.000468 -0.007159 0.001913 -In 7.31652 4.36203 1.48819 0.001913 -0.000468 -0.007159 -In 4.36203 7.31652 1.48819 -0.000468 0.001913 -0.007159 -In 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4.40585 -0.000191 -0.000191 0.008968 -In 1.46851 4.40585 1.46851 -0.000191 0.008968 -0.000191 -In 4.40585 1.46851 1.46851 0.008968 -0.000191 -0.000191 -In 4.39396 4.39396 4.39396 0.000748 0.000748 0.000748 -P 10.31184 10.31184 10.31184 -0.001854 -0.001854 -0.001854 -P 11.60805 11.60805 8.97249 -0.00131 -0.00131 -0.000969 -P 11.60805 8.97249 11.60805 -0.00131 -0.000969 -0.00131 -P 8.97249 11.60805 11.60805 -0.000969 -0.00131 -0.00131 -P 0.03151 8.76141 5.79987 0.002909 -0.00133 0.003311 -P 0.03151 5.79987 8.76141 0.002909 0.003311 -0.00133 -P 8.76141 0.03151 5.79987 -0.00133 0.002909 0.003311 -P 8.76141 5.79987 0.03151 -0.00133 0.003311 0.002909 -P 5.79987 0.03151 8.76141 0.003311 0.002909 -0.00133 -P 5.79987 8.76141 0.03151 0.003311 -0.00133 0.002909 -P 8.80311 5.84081 5.84081 0.000189 -0.002533 -0.002533 -P 5.84081 8.80311 5.84081 -0.002533 0.000189 -0.002533 -P 5.84081 5.84081 8.80311 -0.002533 -0.002533 0.000189 -P 2.93836 8.78082 8.78082 0.000979 0.000448 0.000448 -P 8.78082 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0.1802 0.1802 -8.08598" pbc="T T T" -In 8.8664 8.8664 8.8664 -0.003806 -0.003806 -0.003806 -In 10.31699 7.29452 7.29452 0.002141 -0.001156 -0.001156 -In 7.29452 10.31699 7.29452 -0.001156 0.002141 -0.001156 -In 7.29452 7.29452 10.31699 -0.001156 -0.001156 0.002141 -In 1.41739 10.19063 7.34479 -0.00047 -0.001545 0.001378 -In 1.41739 7.34479 10.19063 -0.00047 0.001378 -0.001545 -In 10.19063 1.41739 7.34479 -0.001545 -0.00047 0.001378 -In 10.19063 7.34479 1.41739 -0.001545 0.001378 -0.00047 -In 7.34479 1.41739 10.19063 0.001378 -0.00047 -0.001545 -In 7.34479 10.19063 1.41739 0.001378 -0.001545 -0.00047 -In 10.24554 10.24554 4.40251 0.002526 0.002526 0.001868 -In 10.24554 4.40251 10.24554 0.002526 0.001868 0.002526 -In 4.40251 10.24554 10.24554 0.001868 0.002526 0.002526 -In 7.30989 7.30989 4.40777 -0.000974 -0.000974 -0.003861 -In 7.30989 4.40777 7.30989 -0.000974 -0.003861 -0.000974 -In 4.40777 7.30989 7.30989 -0.003861 -0.000974 -0.000974 -In 1.45964 1.45964 10.29594 0.001635 0.001635 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0.001738 -In 1.48564 4.36286 7.31745 0.00052 0.001738 -0.002137 -In 7.31745 1.48564 4.36286 -0.002137 0.00052 0.001738 -In 4.36286 1.48564 7.31745 0.001738 0.00052 -0.002137 -In 7.31745 4.36286 1.48564 -0.002137 0.001738 0.00052 -In 4.36286 7.31745 1.48564 0.001738 -0.002137 0.00052 -In 10.24055 4.37226 4.37226 0.003641 -0.002452 -0.002452 -In 4.37226 10.24055 4.37226 -0.002452 0.003641 -0.002452 -In 4.37226 4.37226 10.24055 -0.002452 -0.002452 0.003641 -In 1.46902 1.46902 4.40807 8.0e-5 8.0e-5 0.002096 -In 1.46902 4.40807 1.46902 8.0e-5 0.002096 8.0e-5 -In 4.40807 1.46902 1.46902 0.002096 8.0e-5 8.0e-5 -In 4.39412 4.39412 4.39412 0.001335 0.001335 0.001335 -P 10.31091 10.31091 10.31091 0.002789 0.002789 0.002789 -P 11.60751 11.60751 8.97315 0.003447 0.003447 0.002243 -P 11.60751 8.97315 11.60751 0.003447 0.002243 0.003447 -P 8.97315 11.60751 11.60751 0.002243 0.003447 0.003447 -P 0.03132 8.7614 5.80192 0.002514 -0.000335 -0.003603 -P 0.03132 5.80192 8.7614 0.002514 -0.003603 -0.000335 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1.48536 -0.001467 -0.001106 0.000325 -In 4.36292 7.31722 1.48536 -0.001106 -0.001467 0.000325 -In 10.24053 4.37171 4.37171 -0.000557 -0.001286 -0.001286 -In 4.37171 10.24053 4.37171 -0.001286 -0.000557 -0.001286 -In 4.37171 4.37171 10.24053 -0.001286 -0.001286 -0.000557 -In 1.46907 1.46907 4.40915 0.001776 0.001776 -0.000819 -In 1.46907 4.40915 1.46907 0.001776 -0.000819 0.001776 -In 4.40915 1.46907 1.46907 -0.000819 0.001776 0.001776 -In 4.39438 4.39438 4.39438 -0.000626 -0.000626 -0.000626 -P 10.31099 10.31099 10.31099 -0.000167 -0.000167 -0.000167 -P 11.60786 11.60786 8.97351 0.001245 0.001245 0.002862 -P 11.60786 8.97351 11.60786 0.001245 0.002862 0.001245 -P 8.97351 11.60786 11.60786 0.002862 0.001245 0.001245 -P 0.03169 8.76138 5.80206 -0.000232 -0.000336 -0.001613 -P 0.03169 5.80206 8.76138 -0.000232 -0.001613 -0.000336 -P 8.76138 0.03169 5.80206 -0.000336 -0.000232 -0.001613 -P 8.76138 5.80206 0.03169 -0.000336 -0.001613 -0.000232 -P 5.80206 0.03169 8.76138 -0.001613 -0.000232 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0.000512 -0.001629 -0.000281 -In 10.24619 10.24619 4.40365 0.000475 0.000475 8.0e-6 -In 10.24619 4.40365 10.24619 0.000475 8.0e-6 0.000475 -In 4.40365 10.24619 10.24619 8.0e-6 0.000475 0.000475 -In 7.30978 7.30978 4.40686 0.000573 0.000573 -0.000232 -In 7.30978 4.40686 7.30978 0.000573 -0.000232 0.000573 -In 4.40686 7.30978 7.30978 -0.000232 0.000573 0.000573 -In 1.46004 1.46004 10.29663 0.000117 0.000117 0.004265 -In 1.46004 10.29663 1.46004 0.000117 0.004265 0.000117 -In 10.29663 1.46004 1.46004 0.004265 0.000117 0.000117 -In 1.48524 7.31712 4.36295 0.000217 -0.00109 -0.002451 -In 1.48524 4.36295 7.31712 0.000217 -0.002451 -0.00109 -In 7.31712 1.48524 4.36295 -0.00109 0.000217 -0.002451 -In 4.36295 1.48524 7.31712 -0.002451 0.000217 -0.00109 -In 7.31712 4.36295 1.48524 -0.00109 -0.002451 0.000217 -In 4.36295 7.31712 1.48524 -0.002451 -0.00109 0.000217 -In 10.24052 4.37146 4.37146 -0.002568 -0.000692 -0.000692 -In 4.37146 10.24052 4.37146 -0.000692 -0.002568 -0.000692 -In 4.37146 4.37146 10.24052 -0.000692 -0.000692 -0.002568 -In 1.46908 1.46908 4.40963 0.002543 0.002543 -0.002147 -In 1.46908 4.40963 1.46908 0.002543 -0.002147 0.002543 -In 4.40963 1.46908 1.46908 -0.002147 0.002543 0.002543 -In 4.3945 4.3945 4.3945 -0.001601 -0.001601 -0.001601 -P 10.31102 10.31102 10.31102 -0.001477 -0.001477 -0.001477 -P 11.60801 11.60801 8.97367 0.000247 0.000247 0.003122 -P 11.60801 8.97367 11.60801 0.000247 0.003122 0.000247 -P 8.97367 11.60801 11.60801 0.003122 0.000247 0.000247 -P 0.03186 8.76137 5.80212 -0.001467 -0.000339 -0.000727 -P 0.03186 5.80212 8.76137 -0.001467 -0.000727 -0.000339 -P 8.76137 0.03186 5.80212 -0.000339 -0.001467 -0.000727 -P 8.76137 5.80212 0.03186 -0.000339 -0.000727 -0.001467 -P 5.80212 0.03186 8.76137 -0.000727 -0.001467 -0.000339 -P 5.80212 8.76137 0.03186 -0.000727 -0.000339 -0.001467 -P 8.80205 5.83918 5.83918 -0.00079 -0.001849 -0.001849 -P 5.83918 8.80205 5.83918 -0.001849 -0.00079 -0.001849 -P 5.83918 5.83918 8.80205 -0.001849 -0.001849 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energy=-306.95465005 stress="-8.1362 0.13417 0.13417 0.13417 -8.1362 0.13417 0.13417 0.13417 -8.1362" pbc="T T T" -In 8.86298 8.86298 8.86298 -0.006038 -0.006038 -0.006038 -In 10.33269 7.30257 7.30257 -0.029617 -0.004479 -0.004479 -In 7.30257 10.33269 7.30257 -0.004479 -0.029617 -0.004479 -In 7.30257 7.30257 10.33269 -0.004479 -0.004479 -0.029617 -In 1.40736 10.18097 7.34481 0.004226 0.028661 -3.9e-5 -In 1.40736 7.34481 10.18097 0.004226 -3.9e-5 0.028661 -In 10.18097 1.40736 7.34481 0.028661 0.004226 -3.9e-5 -In 10.18097 7.34481 1.40736 0.028661 -3.9e-5 0.004226 -In 7.34481 1.40736 10.18097 -3.9e-5 0.004226 0.028661 -In 7.34481 10.18097 1.40736 -3.9e-5 0.028661 0.004226 -In 10.24481 10.24481 4.39971 -0.006762 -0.006762 0.006954 -In 10.24481 4.39971 10.24481 -0.006762 0.006954 -0.006762 -In 4.39971 10.24481 10.24481 0.006954 -0.006762 -0.006762 -In 7.31524 7.31524 4.41539 -0.001163 -0.001163 -0.013548 -In 7.31524 4.41539 7.31524 -0.001163 -0.013548 -0.001163 -In 4.41539 7.31524 7.31524 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11.60351 11.60351 8.97392 0.011691 0.011691 -0.014463 -P 11.60351 8.97392 11.60351 0.011691 -0.014463 0.011691 -P 8.97392 11.60351 11.60351 -0.014463 0.011691 0.011691 -P 0.0321 8.7534 5.79179 0.020618 0.033188 -0.007202 -P 0.0321 5.79179 8.7534 0.020618 -0.007202 0.033188 -P 8.7534 0.0321 5.79179 0.033188 0.020618 -0.007202 -P 8.7534 5.79179 0.0321 0.033188 -0.007202 0.020618 -P 5.79179 0.0321 8.7534 -0.007202 0.020618 0.033188 -P 5.79179 8.7534 0.0321 -0.007202 0.033188 0.020618 -P 8.80934 5.85634 5.85634 -0.008528 -0.065267 -0.065267 -P 5.85634 8.80934 5.85634 -0.065267 -0.008528 -0.065267 -P 5.85634 5.85634 8.80934 -0.065267 -0.065267 -0.008528 -P 2.93488 8.7813 8.7813 0.014849 -0.011943 -0.011943 -P 8.7813 2.93488 8.7813 -0.011943 0.014849 -0.011943 -P 8.7813 8.7813 2.93488 -0.011943 -0.011943 0.014849 -P 2.94339 0.00263 0.00263 0.027712 0.019281 0.019281 -P 0.00263 2.94339 0.00263 0.019281 0.027712 0.019281 -P 0.00263 0.00263 2.94339 0.019281 0.019281 0.027712 -P 2.88458 11.69586 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7.30167 -0.026255 -0.009051 -0.009051 -In 7.30167 10.33187 7.30167 -0.009051 -0.026255 -0.009051 -In 7.30167 7.30167 10.33187 -0.009051 -0.009051 -0.026255 -In 1.40758 10.18252 7.3448 0.019397 0.020519 -0.00597 -In 1.40758 7.3448 10.18252 0.019397 -0.00597 0.020519 -In 10.18252 1.40758 7.3448 0.020519 0.019397 -0.00597 -In 10.18252 7.3448 1.40758 0.020519 -0.00597 0.019397 -In 7.3448 1.40758 10.18252 -0.00597 0.019397 0.020519 -In 7.3448 10.18252 1.40758 -0.00597 0.020519 0.019397 -In 10.24449 10.24449 4.40035 -0.002914 -0.002914 -0.003501 -In 10.24449 4.40035 10.24449 -0.002914 -0.003501 -0.002914 -In 4.40035 10.24449 10.24449 -0.003501 -0.002914 -0.002914 -In 7.31495 7.31495 4.41453 -0.0055 -0.0055 -0.007789 -In 7.31495 4.41453 7.31495 -0.0055 -0.007789 -0.0055 -In 4.41453 7.31495 7.31495 -0.007789 -0.0055 -0.0055 -In 1.46136 1.46136 10.29179 -0.008433 -0.008433 -0.010533 -In 1.46136 10.29179 1.46136 -0.008433 -0.010533 -0.008433 -In 10.29179 1.46136 1.46136 -0.010533 -0.008433 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10.18408 7.34479 0.034698 0.012316 -0.011979 -In 1.4078 7.34479 10.18408 0.034698 -0.011979 0.012316 -In 10.18408 1.4078 7.34479 0.012316 0.034698 -0.011979 -In 10.18408 7.34479 1.4078 0.012316 -0.011979 0.034698 -In 7.34479 1.4078 10.18408 -0.011979 0.034698 0.012316 -In 7.34479 10.18408 1.4078 -0.011979 0.012316 0.034698 -In 10.24417 10.24417 4.401 0.000943 0.000943 -0.014012 -In 10.24417 4.401 10.24417 0.000943 -0.014012 0.000943 -In 4.401 10.24417 10.24417 -0.014012 0.000943 0.000943 -In 7.31465 7.31465 4.41366 -0.009874 -0.009874 -0.001939 -In 7.31465 4.41366 7.31465 -0.009874 -0.001939 -0.009874 -In 4.41366 7.31465 7.31465 -0.001939 -0.009874 -0.009874 -In 1.45982 1.45982 10.29075 0.012565 0.012565 -0.001537 -In 1.45982 10.29075 1.45982 0.012565 -0.001537 0.012565 -In 10.29075 1.45982 1.45982 -0.001537 0.012565 0.012565 -In 1.49196 7.31155 4.35682 0.006875 -0.000195 0.002306 -In 1.49196 4.35682 7.31155 0.006875 0.002306 -0.000195 -In 7.31155 1.49196 4.35682 -0.000195 0.006875 0.002306 -In 4.35682 1.49196 7.31155 0.002306 0.006875 -0.000195 -In 7.31155 4.35682 1.49196 -0.000195 0.002306 0.006875 -In 4.35682 7.31155 1.49196 0.002306 -0.000195 0.006875 -In 10.2468 4.38307 4.38307 -0.018446 -0.02302 -0.02302 -In 4.38307 10.2468 4.38307 -0.02302 -0.018446 -0.02302 -In 4.38307 4.38307 10.2468 -0.02302 -0.02302 -0.018446 -In 1.46481 1.46481 4.40599 0.010468 0.010468 -0.000232 -In 1.46481 4.40599 1.46481 0.010468 -0.000232 0.010468 -In 4.40599 1.46481 1.46481 -0.000232 0.010468 0.010468 -In 4.39159 4.39159 4.39159 0.008522 0.008522 0.008522 -P 10.3101 10.3101 10.3101 -0.012361 -0.012361 -0.012361 -P 11.60455 11.60455 8.97253 0.014235 0.014235 -0.004089 -P 11.60455 8.97253 11.60455 0.014235 -0.004089 0.014235 -P 8.97253 11.60455 11.60455 -0.004089 0.014235 0.014235 -P 0.03407 8.75682 5.79111 -0.004214 0.012256 0.019219 -P 0.03407 5.79111 8.75682 -0.004214 0.019219 0.012256 -P 8.75682 0.03407 5.79111 0.012256 -0.004214 0.019219 -P 8.75682 5.79111 0.03407 0.012256 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1.41005 0.010181 -0.007289 0.023746 -In 7.34404 1.41005 10.18541 -0.007289 0.023746 0.010181 -In 7.34404 10.18541 1.41005 -0.007289 0.010181 0.023746 -In 10.24411 10.24411 4.40035 0.002753 0.002753 -0.00748 -In 10.24411 4.40035 10.24411 0.002753 -0.00748 0.002753 -In 4.40035 10.24411 10.24411 -0.00748 0.002753 0.002753 -In 7.31393 7.31393 4.41323 -0.008181 -0.008181 -0.009751 -In 7.31393 4.41323 7.31393 -0.008181 -0.009751 -0.008181 -In 4.41323 7.31393 7.31393 -0.009751 -0.008181 -0.008181 -In 1.46007 1.46007 10.29029 0.007448 0.007448 0.010686 -In 1.46007 10.29029 1.46007 0.007448 0.010686 0.007448 -In 10.29029 1.46007 1.46007 0.010686 0.007448 0.007448 -In 1.49202 7.3121 4.35681 -0.003918 0.004703 0.009738 -In 1.49202 4.35681 7.3121 -0.003918 0.009738 0.004703 -In 7.3121 1.49202 4.35681 0.004703 -0.003918 0.009738 -In 4.35681 1.49202 7.3121 0.009738 -0.003918 0.004703 -In 7.3121 4.35681 1.49202 0.004703 0.009738 -0.003918 -In 4.35681 7.3121 1.49202 0.009738 0.004703 -0.003918 -In 10.2461 4.38145 4.38145 -0.012565 -0.019383 -0.019383 -In 4.38145 10.2461 4.38145 -0.019383 -0.012565 -0.019383 -In 4.38145 4.38145 10.2461 -0.019383 -0.019383 -0.012565 -In 1.4656 1.4656 4.40609 0.004502 0.004502 -0.001859 -In 1.4656 4.40609 1.4656 0.004502 -0.001859 0.004502 -In 4.40609 1.4656 1.4656 -0.001859 0.004502 0.004502 -In 4.39194 4.39194 4.39194 0.007764 0.007764 0.007764 -P 10.31053 10.31053 10.31053 -0.004445 -0.004445 -0.004445 -P 11.60563 11.60563 8.97202 0.007424 0.007424 -0.003749 -P 11.60563 8.97202 11.60563 0.007424 -0.003749 0.007424 -P 8.97202 11.60563 11.60563 -0.003749 0.007424 0.007424 -P 0.03415 8.7582 5.79219 -0.003514 0.001632 0.013867 -P 0.03415 5.79219 8.7582 -0.003514 0.013867 0.001632 -P 8.7582 0.03415 5.79219 0.001632 -0.003514 0.013867 -P 8.7582 5.79219 0.03415 0.001632 0.013867 -0.003514 -P 5.79219 0.03415 8.7582 0.013867 -0.003514 0.001632 -P 5.79219 8.7582 0.03415 0.013867 0.001632 -0.003514 -P 8.80776 5.84755 5.84755 -0.008039 -0.005129 -0.005129 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0.007355 0.007355 0.009687 -In 10.24398 4.39872 10.24398 0.007355 0.009687 0.007355 -In 4.39872 10.24398 10.24398 0.009687 0.007355 0.007355 -In 7.31211 7.31211 4.41215 -0.002895 -0.002895 -0.028411 -In 7.31211 4.41215 7.31211 -0.002895 -0.028411 -0.002895 -In 4.41215 7.31211 7.31211 -0.028411 -0.002895 -0.002895 -In 1.46068 1.46068 10.28912 -0.005791 -0.005791 0.042331 -In 1.46068 10.28912 1.46068 -0.005791 0.042331 -0.005791 -In 10.28912 1.46068 1.46068 0.042331 -0.005791 -0.005791 -In 1.49216 7.3135 4.35677 -0.031088 0.01633 0.0283 -In 1.49216 4.35677 7.3135 -0.031088 0.0283 0.01633 -In 7.3135 1.49216 4.35677 0.01633 -0.031088 0.0283 -In 4.35677 1.49216 7.3135 0.0283 -0.031088 0.01633 -In 7.3135 4.35677 1.49216 0.01633 0.0283 -0.031088 -In 4.35677 7.3135 1.49216 0.0283 0.01633 -0.031088 -In 10.24436 4.37737 4.37737 0.0032 -0.008291 -0.008291 -In 4.37737 10.24436 4.37737 -0.008291 0.0032 -0.008291 -In 4.37737 4.37737 10.24436 -0.008291 -0.008291 0.0032 -In 1.46757 1.46757 4.40632 -0.012055 -0.012055 -0.005715 -In 1.46757 4.40632 1.46757 -0.012055 -0.005715 -0.012055 -In 4.40632 1.46757 1.46757 -0.005715 -0.012055 -0.012055 -In 4.39283 4.39283 4.39283 0.005349 0.005349 0.005349 -P 10.31159 10.31159 10.31159 0.015436 0.015436 0.015436 -P 11.60833 11.60833 8.97076 -0.009422 -0.009422 -0.003265 -P 11.60833 8.97076 11.60833 -0.009422 -0.003265 -0.009422 -P 8.97076 11.60833 11.60833 -0.003265 -0.009422 -0.009422 -P 0.03437 8.76166 5.7949 -0.001847 -0.025 7.7e-5 -P 0.03437 5.7949 8.76166 -0.001847 7.7e-5 -0.025 -P 8.76166 0.03437 5.7949 -0.025 -0.001847 7.7e-5 -P 8.76166 5.7949 0.03437 -0.025 7.7e-5 -0.001847 -P 5.7949 0.03437 8.76166 7.7e-5 -0.001847 -0.025 -P 5.7949 8.76166 0.03437 7.7e-5 -0.025 -0.001847 -P 8.80606 5.84275 5.84275 -0.007646 0.009694 0.009694 -P 5.84275 8.80606 5.84275 0.009694 -0.007646 0.009694 -P 5.84275 5.84275 8.80606 0.009694 0.009694 -0.007646 -P 2.93485 8.78078 8.78078 0.020613 -0.010156 -0.010156 -P 8.78078 2.93485 8.78078 -0.010156 0.020613 -0.010156 -P 8.78078 8.78078 2.93485 -0.010156 -0.010156 0.020613 -P 2.94701 0.00485 0.00485 -0.01003 0.010355 0.010355 -P 0.00485 2.94701 0.00485 0.010355 -0.01003 0.010355 -P 0.00485 0.00485 2.94701 0.010355 0.010355 -0.01003 -P 2.89329 11.69607 5.88734 0.002363 0.01549 0.001471 -P 11.69607 2.89329 5.88734 0.01549 0.002363 0.001471 -P 2.89329 5.88734 11.69607 0.002363 0.001471 0.01549 -P 11.69607 5.88734 2.89329 0.01549 0.001471 0.002363 -P 5.88734 2.89329 11.69607 0.001471 0.002363 0.01549 -P 5.88734 11.69607 2.89329 0.001471 0.01549 0.002363 -P 2.92575 5.85126 5.85126 0.019423 -0.002548 -0.002548 -P 5.85126 2.92575 5.85126 -0.002548 0.019423 -0.002548 -P 5.85126 5.85126 2.92575 -0.002548 -0.002548 0.019423 -P 2.90117 2.90117 8.79978 -0.007113 -0.007113 -0.01509 -P 2.90117 8.79978 2.90117 -0.007113 -0.01509 -0.007113 -P 8.79978 2.90117 2.90117 -0.01509 -0.007113 -0.007113 -P 2.92729 2.92729 2.92729 0.010577 0.010577 0.010577 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96221215 stress="-8.12992 0.19986 0.19986 0.19986 -8.12992 0.19986 0.19986 0.19986 -8.12992" pbc="T T T" -In 8.86706 8.86706 8.86706 -0.012331 -0.012331 -0.012331 -In 10.32619 7.29743 7.29743 -0.006142 0.001556 0.001556 -In 7.29743 10.32619 7.29743 0.001556 -0.006142 0.001556 -In 7.29743 7.29743 10.32619 0.001556 0.001556 -0.006142 -In 1.41413 10.18781 7.34267 0.001167 0.004656 0.002386 -In 1.41413 7.34267 10.18781 0.001167 0.002386 0.004656 -In 10.18781 1.41413 7.34267 0.004656 0.001167 0.002386 -In 10.18781 7.34267 1.41413 0.004656 0.002386 0.001167 -In 7.34267 1.41413 10.18781 0.002386 0.001167 0.004656 -In 7.34267 10.18781 1.41413 0.002386 0.004656 0.001167 -In 10.24401 10.24401 4.39917 0.006068 0.006068 0.00507 -In 10.24401 4.39917 10.24401 0.006068 0.00507 0.006068 -In 4.39917 10.24401 10.24401 0.00507 0.006068 0.006068 -In 7.31262 7.31262 4.41245 -0.004101 -0.004101 -0.023024 -In 7.31262 4.41245 7.31262 -0.004101 -0.023024 -0.004101 -In 4.41245 7.31262 7.31262 -0.023024 -0.004101 -0.004101 -In 1.46051 1.46051 10.28945 -0.002208 -0.002208 0.033715 -In 1.46051 10.28945 1.46051 -0.002208 0.033715 -0.002208 -In 10.28945 1.46051 1.46051 0.033715 -0.002208 -0.002208 -In 1.49212 7.31312 4.35678 -0.023617 0.012998 0.023166 -In 1.49212 4.35678 7.31312 -0.023617 0.023166 0.012998 -In 7.31312 1.49212 4.35678 0.012998 -0.023617 0.023166 -In 4.35678 1.49212 7.31312 0.023166 -0.023617 0.012998 -In 7.31312 4.35678 1.49212 0.012998 0.023166 -0.023617 -In 4.35678 7.31312 1.49212 0.023166 0.012998 -0.023617 -In 10.24485 4.3785 4.3785 -0.001001 -0.010858 -0.010858 -In 4.3785 10.24485 4.3785 -0.010858 -0.001001 -0.010858 -In 4.3785 4.3785 10.24485 -0.010858 -0.010858 -0.001001 -In 1.46702 1.46702 4.40625 -0.007838 -0.007838 -0.004627 -In 1.46702 4.40625 1.46702 -0.007838 -0.004627 -0.007838 -In 4.40625 1.46702 1.46702 -0.004627 -0.007838 -0.007838 -In 4.39258 4.39258 4.39258 0.005914 0.005914 0.005914 -P 10.3113 10.3113 10.3113 0.009887 0.009887 0.009887 -P 11.60758 11.60758 8.97111 -0.004699 -0.004699 -0.003406 -P 11.60758 8.97111 11.60758 -0.004699 -0.003406 -0.004699 -P 8.97111 11.60758 11.60758 -0.003406 -0.004699 -0.004699 -P 0.03431 8.7607 5.79415 -0.00228 -0.017647 0.003774 -P 0.03431 5.79415 8.7607 -0.00228 0.003774 -0.017647 -P 8.7607 0.03431 5.79415 -0.017647 -0.00228 0.003774 -P 8.7607 5.79415 0.03431 -0.017647 0.003774 -0.00228 -P 5.79415 0.03431 8.7607 0.003774 -0.00228 -0.017647 -P 5.79415 8.7607 0.03431 0.003774 -0.017647 -0.00228 -P 8.80653 5.84409 5.84409 -0.007767 0.005587 0.005587 -P 5.84409 8.80653 5.84409 0.005587 -0.007767 0.005587 -P 5.84409 5.84409 8.80653 0.005587 0.005587 -0.007767 -P 2.93511 8.78061 8.78061 0.014631 -0.006629 -0.006629 -P 8.78061 2.93511 8.78061 -0.006629 0.014631 -0.006629 -P 8.78061 8.78061 2.93511 -0.006629 -0.006629 0.014631 -P 2.94673 0.00475 0.00475 -0.008024 0.007762 0.007762 -P 0.00475 2.94673 0.00475 0.007762 -0.008024 0.007762 -P 0.00475 0.00475 2.94673 0.007762 0.007762 -0.008024 -P 2.89266 11.69571 5.88769 0.001528 0.014995 0.002844 -P 11.69571 2.89266 5.88769 0.014995 0.001528 0.002844 -P 2.89266 5.88769 11.69571 0.001528 0.002844 0.014995 -P 11.69571 5.88769 2.89266 0.014995 0.002844 0.001528 -P 5.88769 2.89266 11.69571 0.002844 0.001528 0.014995 -P 5.88769 11.69571 2.89266 0.002844 0.014995 0.001528 -P 2.92708 5.85161 5.85161 0.00947 -0.003978 -0.003978 -P 5.85161 2.92708 5.85161 -0.003978 0.00947 -0.003978 -P 5.85161 5.85161 2.92708 -0.003978 -0.003978 0.00947 -P 2.90178 2.90178 8.79991 -0.00922 -0.00922 -0.011733 -P 2.90178 8.79991 2.90178 -0.00922 -0.011733 -0.00922 -P 8.79991 2.90178 2.90178 -0.011733 -0.00922 -0.00922 -P 2.92717 2.92717 2.92717 0.00854 0.00854 0.00854 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96340192 stress="-8.09947 0.18186 0.18186 0.18186 -8.09947 0.18186 0.18186 0.18186 -8.09947" pbc="T T T" -In 8.86707 8.86707 8.86707 -0.005547 -0.005547 -0.005547 -In 10.32407 7.29647 7.29647 -0.006608 0.00178 0.00178 -In 7.29647 10.32407 7.29647 0.00178 -0.006608 0.00178 -In 7.29647 7.29647 10.32407 0.00178 0.00178 -0.006608 -In 1.41632 10.18944 7.34218 -0.004286 -0.003027 0.003025 -In 1.41632 7.34218 10.18944 -0.004286 0.003025 -0.003027 -In 10.18944 1.41632 7.34218 -0.003027 -0.004286 0.003025 -In 10.18944 7.34218 1.41632 -0.003027 0.003025 -0.004286 -In 7.34218 1.41632 10.18944 0.003025 -0.004286 -0.003027 -In 7.34218 10.18944 1.41632 0.003025 -0.003027 -0.004286 -In 10.24448 10.24448 4.399 0.003591 0.003591 0.009874 -In 10.24448 4.399 10.24448 0.003591 0.009874 0.003591 -In 4.399 10.24448 10.24448 0.009874 0.003591 0.003591 -In 7.3116 7.3116 4.41009 -0.004522 -0.004522 -0.008776 -In 7.3116 4.41009 7.3116 -0.004522 -0.008776 -0.004522 -In 4.41009 7.3116 7.3116 -0.008776 -0.004522 -0.004522 -In 1.46055 1.46055 10.2919 -0.00408 -0.00408 0.01274 -In 1.46055 10.2919 1.46055 -0.00408 0.01274 -0.00408 -In 10.2919 1.46055 1.46055 0.01274 -0.00408 -0.00408 -In 1.49016 7.31474 4.35874 -0.007905 0.004883 0.013341 -In 1.49016 4.35874 7.31474 -0.007905 0.013341 0.004883 -In 7.31474 1.49016 4.35874 0.004883 -0.007905 0.013341 -In 4.35874 1.49016 7.31474 0.013341 -0.007905 0.004883 -In 7.31474 4.35874 1.49016 0.004883 0.013341 -0.007905 -In 4.35874 7.31474 1.49016 0.013341 0.004883 -0.007905 -In 10.24412 4.37607 4.37607 -0.001536 -0.001055 -0.001055 -In 4.37607 10.24412 4.37607 -0.001055 -0.001536 -0.001055 -In 4.37607 4.37607 10.24412 -0.001055 -0.001055 -0.001536 -In 1.46708 1.46708 4.40594 -0.000199 -0.000199 -0.002279 -In 1.46708 4.40594 1.46708 -0.000199 -0.002279 -0.000199 -In 4.40594 1.46708 1.46708 -0.002279 -0.000199 -0.000199 -In 4.39342 4.39342 4.39342 0.001123 0.001123 0.001123 -P 10.31254 10.31254 10.31254 -0.003023 -0.003023 -0.003023 -P 11.60818 11.60818 8.97035 -0.002342 -0.002342 0.007733 -P 11.60818 8.97035 11.60818 -0.002342 0.007733 -0.002342 -P 8.97035 11.60818 11.60818 0.007733 -0.002342 -0.002342 -P 0.0342 8.76047 5.79547 -0.009183 -0.000835 0.009548 -P 0.0342 5.79547 8.76047 -0.009183 0.009548 -0.000835 -P 8.76047 0.0342 5.79547 -0.000835 -0.009183 0.009548 -P 8.76047 5.79547 0.0342 -0.000835 0.009548 -0.009183 -P 5.79547 0.0342 8.76047 0.009548 -0.009183 -0.000835 -P 5.79547 8.76047 0.0342 0.009548 -0.000835 -0.009183 -P 8.80524 5.84279 5.84279 -0.003162 0.000541 0.000541 -P 5.84279 8.80524 5.84279 0.000541 -0.003162 0.000541 -P 5.84279 5.84279 8.80524 0.000541 0.000541 -0.003162 -P 2.93601 8.78026 8.78026 0.008215 -0.00035 -0.00035 -P 8.78026 2.93601 8.78026 -0.00035 0.008215 -0.00035 -P 8.78026 8.78026 2.93601 -0.00035 -0.00035 0.008215 -P 2.94642 0.00555 0.00555 0.003016 0.002617 0.002617 -P 0.00555 2.94642 0.00555 0.002617 0.003016 0.002617 -P 0.00555 0.00555 2.94642 0.002617 0.002617 0.003016 -P 2.89362 11.69747 5.88747 0.001105 0.003353 -0.001921 -P 11.69747 2.89362 5.88747 0.003353 0.001105 -0.001921 -P 2.89362 5.88747 11.69747 0.001105 -0.001921 0.003353 -P 11.69747 5.88747 2.89362 0.003353 -0.001921 0.001105 -P 5.88747 2.89362 11.69747 -0.001921 0.001105 0.003353 -P 5.88747 11.69747 2.89362 -0.001921 0.003353 0.001105 -P 2.92612 5.85081 5.85081 0.003693 -0.000391 -0.000391 -P 5.85081 2.92612 5.85081 -0.000391 0.003693 -0.000391 -P 5.85081 5.85081 2.92612 -0.000391 -0.000391 0.003693 -P 2.90018 2.90018 8.79874 -0.008609 -0.008609 -0.009669 -P 2.90018 8.79874 2.90018 -0.008609 -0.009669 -0.008609 -P 8.79874 2.90018 2.90018 -0.009669 -0.008609 -0.008609 -P 2.92805 2.92805 2.92805 0.004049 0.004049 0.004049 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz deleted file mode 100644 index fa366176c1..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz +++ /dev/null @@ -1,9648 +0,0 @@ -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-307.9990581 stress="5.18264 3.58043 0.93526 3.58043 5.18264 0.93526 0.93526 0.93526 16.73682" pbc="T T T" -In 8.78064 8.78064 10.0225 0.005372 0.005372 1.085821 -In 8.78064 8.78064 7.53878 0.003084 0.003084 -1.043895 -In 11.6652 11.6652 8.78513 -0.047373 -0.047373 0.069893 -In 0.15904 8.74181 0.19719 -0.046548 0.055278 -0.023013 -In 8.74181 0.15904 0.19719 0.055278 -0.046548 -0.023013 -In 0.15904 8.81947 5.65657 -0.074814 -0.03471 0.111229 -In 11.6652 5.89607 8.77614 -0.040482 0.043006 -0.015984 -In 8.81947 0.15904 5.65657 -0.03471 -0.074814 0.111229 -In 8.81947 5.69472 0.19719 -0.025712 0.094171 -0.056813 -In 5.89607 11.6652 8.77614 0.043006 -0.040482 -0.015984 -In 5.69472 8.81947 0.19719 0.094171 -0.025712 -0.056813 -In 8.74181 5.69472 5.65657 0.044702 0.110765 0.151999 -In 5.69472 8.74181 5.65657 0.110765 0.044702 0.151999 -In 5.89607 5.89607 8.78513 0.0526 0.0526 0.065899 -In 2.93137 8.78064 8.78064 -0.04317 0.00418 0.025876 -In 8.78064 2.93137 8.78064 0.00418 -0.04317 0.025876 -In 8.78064 8.78064 2.96119 0.008171 0.008171 -0.360227 -In 2.93319 0.0066 11.70414 -0.028346 -0.011611 -0.024782 -In 0.0066 2.93319 11.70414 -0.011611 -0.028346 -0.024782 -In 0.01249 0.01249 2.96107 0.153331 0.153331 -0.474962 -In 2.92273 0.00956 5.86179 -0.077183 0.026079 0.078636 -In 0.00956 2.92273 5.86179 0.026079 -0.077183 0.078636 -In 2.92273 5.8442 11.69949 -0.061648 0.013078 -0.013772 -In 0.02833 5.82543 2.97596 -0.022415 0.067557 -0.424022 -In 5.8442 2.92273 11.69949 0.013078 -0.061648 -0.013772 -In 5.82543 0.02833 2.97596 0.067557 -0.022415 -0.424022 -In 2.93319 5.84715 5.85714 -0.00247 -0.027497 0.10459 -In 5.84715 2.93319 5.85714 -0.027497 -0.00247 0.10459 -In 5.84127 5.84127 2.96107 -0.140825 -0.140825 -0.447761 -In 2.91892 2.91892 8.78875 0.042056 0.042056 -0.045732 -In 2.99523 8.76644 2.9888 -0.751487 0.044682 -0.759721 -In 8.76644 2.99523 2.9888 0.044682 -0.751487 -0.759721 -In 2.93644 2.93644 2.91958 -0.086445 -0.086445 -0.014089 -P 10.46166 10.46166 10.70554 -0.030298 -0.030298 -0.041001 -P 10.46166 7.09961 6.85574 -0.035624 0.031802 -0.010003 -P 7.09961 10.46166 6.85574 0.031802 -0.035624 -0.010003 -P 7.09961 7.09961 10.70554 0.018861 0.018861 -0.037834 -P 1.44832 10.2287 7.31336 0.050952 0.015751 -0.041496 -P 1.44832 7.33257 10.24791 0.049317 -0.030693 0.005342 -P 10.2287 1.44832 7.31336 0.015751 0.050952 -0.041496 -P 10.2639 7.29737 1.52804 0.015986 -0.034234 0.031112 -P 7.33257 1.44832 10.24791 -0.030693 0.049317 0.005342 -P 7.29737 10.2639 1.52804 -0.034234 0.015986 0.031112 -P 10.2639 10.2639 4.32572 -0.09965 -0.09965 0.382663 -P 10.2287 4.40544 10.24791 0.038405 -0.022397 0.022959 -P 4.40544 10.2287 10.24791 -0.022397 0.038405 0.022959 -P 7.29737 7.29737 4.32572 0.091159 0.091159 0.372236 -P 7.33257 4.40544 7.31336 -0.036381 -0.025945 -0.059949 -P 4.40544 7.33257 7.31336 -0.025945 -0.036381 -0.059949 -P 1.4414 1.4414 10.23353 0.043289 0.043289 -0.01592 -P 1.56632 10.27411 1.57428 -0.039636 -0.018905 -0.118201 -P 10.27411 1.56632 1.57428 -0.018905 -0.039636 -0.118201 -P 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0.0228 11.67661 0.001473 0.001181 0.000254 -In 0.0228 2.93843 11.67661 0.001181 0.001473 0.000254 -In 0.03434 0.03434 2.9076 -0.001063 -0.001063 -0.00209 -In 2.91741 0.02391 5.89399 -0.002557 0.001691 0.001932 -In 0.02391 2.91741 5.89399 0.001691 -0.002557 0.001932 -In 2.91732 5.83206 11.6762 -0.002177 6.8e-5 0.00188 -In 0.03529 5.82191 2.95672 -0.001683 -0.001271 0.001745 -In 5.83206 2.91732 11.6762 6.8e-5 -0.002177 0.00188 -In 5.82191 0.03529 2.95672 -0.001271 -0.001683 0.001745 -In 2.93858 5.82982 5.89456 0.001225 0.002932 0.002008 -In 5.82982 2.93858 5.89456 0.002932 0.001225 0.002008 -In 5.8214 5.8214 2.90662 0.001469 0.001469 -0.001975 -In 2.92668 2.92668 8.78745 -0.00126 -0.00126 -0.003181 -In 2.92938 8.78192 2.93261 -0.003021 0.003243 -0.002561 -In 8.78192 2.92938 2.93261 0.003243 -0.003021 -0.002561 -In 2.92786 2.92786 2.93067 -0.001019 -0.001019 -0.002897 -P 10.46588 10.46588 10.69943 0.00367 0.00367 0.000769 -P 10.46675 7.09759 6.87573 -0.007747 0.003489 -0.00571 -P 7.09759 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0.005169 -In 11.661 11.661 8.79497 0.000799 0.000799 0.003977 -In 0.13965 8.73023 0.1686 0.001768 -0.00036 0.00112 -In 8.73023 0.13965 0.1686 -0.00036 0.001768 0.00112 -In 0.13976 8.8318 5.69554 0.000981 0.000202 0.002971 -In 11.66241 5.90061 8.77734 -4.3e-5 -0.001386 -0.002496 -In 8.8318 0.13976 5.69554 0.000202 0.000981 0.002971 -In 8.83161 5.71639 0.16685 0.002555 -0.000876 0.002102 -In 5.90061 11.66241 8.77734 -0.001386 -4.3e-5 -0.002496 -In 5.71639 8.83161 0.16685 -0.000876 0.002555 0.002102 -In 8.73113 5.71712 5.69684 -0.002124 -0.003007 0.000129 -In 5.71712 8.73113 5.69684 -0.003007 -0.002124 0.000129 -In 5.90022 5.90022 8.79391 -0.000103 -0.000103 0.007119 -In 2.92757 8.7812 8.78435 -0.000674 0.002343 0.001796 -In 8.7812 2.92757 8.78435 0.002343 -0.000674 0.001796 -In 8.78153 8.78153 2.93215 -0.000298 -0.000298 -0.000808 -In 2.93899 0.02343 11.67668 0.002334 -0.000271 -0.001173 -In 0.02343 2.93899 11.67668 -0.000271 0.002334 -0.001173 -In 0.03434 0.03434 2.90643 -0.00014 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0.13947 0.16869 -0.000819 0.002371 0.000494 -In 0.13959 8.832 5.69539 0.000852 0.000299 0.004034 -In 11.66246 5.90066 8.77678 -0.000745 -0.001463 -0.001516 -In 8.832 0.13959 5.69539 0.000299 0.000852 0.004034 -In 8.83174 5.71652 0.16704 0.00371 -0.001971 0.002185 -In 5.90066 11.66246 8.77678 -0.001463 -0.000745 -0.001516 -In 5.71652 8.83174 0.16704 -0.001971 0.00371 0.002185 -In 8.73082 5.71707 5.69658 -0.002215 -0.003185 0.000563 -In 5.71707 8.73082 5.69658 -0.003185 -0.002215 0.000563 -In 5.90031 5.90031 8.79439 -0.000322 -0.000322 0.007514 -In 2.92762 8.7811 8.78442 -0.000903 0.003197 0.002055 -In 8.7811 2.92762 8.78442 0.003197 -0.000903 0.002055 -In 8.78159 8.78159 2.93214 -0.000543 -0.000543 -0.00041 -In 2.93918 0.02365 11.67671 0.002835 -0.000545 -0.001632 -In 0.02365 2.93918 11.67671 -0.000545 0.002835 -0.001632 -In 0.03434 0.03434 2.90602 0.000182 0.000182 -0.004744 -In 2.91705 0.02435 5.894 -0.003713 -0.002399 0.003405 -In 0.02435 2.91705 5.894 -0.002399 -0.003713 0.003405 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2.91976 11.69882 -0.054807 -0.031597 -0.098352 -In 5.82869 0.02725 2.9555 0.029644 0.046142 -0.169216 -In 2.93307 5.84583 5.86218 0.029152 -0.072642 0.139079 -In 5.84583 2.93307 5.86218 -0.072642 0.029152 0.139079 -In 5.83448 5.83448 2.93947 -0.04727 -0.04727 -0.06603 -In 2.92095 2.92095 8.78654 0.040782 0.040782 -0.045083 -In 2.95898 8.7686 2.95215 -0.073741 0.107287 -0.085796 -In 8.7686 2.95898 2.95215 0.107287 -0.073741 -0.085796 -In 2.93227 2.93227 2.9189 -0.025656 -0.025656 0.026694 -P 10.4602 10.4602 10.70356 0.052315 0.052315 0.034079 -P 10.45994 7.10115 6.85526 0.0627 -0.023772 0.045208 -P 7.10115 10.45994 6.85526 -0.023772 0.0627 0.045208 -P 7.10052 7.10052 10.70371 -0.036232 -0.036232 0.005608 -P 1.45078 10.22946 7.31136 0.001036 0.01459 0.014832 -P 1.4507 7.33109 10.24817 0.002895 0.002438 0.025165 -P 10.22946 1.45078 7.31136 0.01459 0.001036 0.014832 -P 10.26467 7.29572 1.52954 -0.006431 0.013081 -0.06348 -P 7.33109 1.4507 10.24817 0.002438 0.002895 0.025165 -P 7.29572 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0.002253 0.000814 -In 5.83101 2.93998 5.89443 0.002253 0.002043 0.000814 -In 5.8212 5.8212 2.90414 -0.000576 -0.000576 0.00035 -In 2.9273 2.9273 8.78591 0.002833 0.002833 0.000442 -In 2.92749 8.78233 2.9321 0.003757 -0.004735 -7.8e-5 -In 8.78233 2.92749 2.9321 -0.004735 0.003757 -7.8e-5 -In 2.92747 2.92747 2.93169 0.000804 0.000804 0.001987 -P 10.46553 10.46553 10.70114 0.00117 0.00117 0.004134 -P 10.46426 7.09819 6.87272 0.001027 -0.002609 -0.001121 -P 7.09819 10.46426 6.87272 -0.002609 0.001027 -0.001121 -P 7.09939 7.09939 10.69673 0.003063 0.003063 0.00385 -P 1.45017 10.23753 7.32947 0.000117 -0.00125 0.005906 -P 1.45049 7.32577 10.2414 0.000377 0.002106 -0.002902 -P 10.23753 1.45017 7.32947 -0.00125 0.000117 0.005906 -P 10.26994 7.29252 1.52453 0.000763 -0.000268 -0.001617 -P 7.32577 1.45049 10.2414 0.002106 0.000377 -0.002902 -P 7.29252 10.26994 1.52453 -0.000268 0.000763 -0.001617 -P 10.2702 10.2702 4.3396 0.000886 0.000886 0.001389 -P 10.23703 4.40499 10.24096 -0.002472 -6.9e-5 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7.50126 0.00393 0.00393 0.009351 -In 11.66102 11.66102 8.79421 0.000811 0.000811 0.002422 -In 0.14377 8.73834 0.17306 0.007085 -0.002425 -0.016924 -In 8.73834 0.14377 0.17306 -0.002425 0.007085 -0.016924 -In 0.14302 8.82576 5.69305 0.007422 0.00507 0.000306 -In 11.66294 5.89929 8.77712 0.001158 0.000835 0.008602 -In 8.82576 0.14302 5.69305 0.00507 0.007422 0.000306 -In 8.82666 5.71593 0.16764 -0.000767 -0.013153 -0.008183 -In 5.89929 11.66294 8.77712 0.000835 0.001158 0.008602 -In 5.71593 8.82666 0.16764 -0.013153 -0.000767 -0.008183 -In 8.73769 5.71546 5.69811 -0.006133 -0.012014 -0.001935 -In 5.71546 8.73769 5.69811 -0.012014 -0.006133 -0.001935 -In 5.89866 5.89866 8.79231 0.004114 0.004114 -0.001031 -In 2.92812 8.78095 8.78403 -0.002768 -0.000432 0.002177 -In 8.78095 2.92812 8.78403 -0.000432 -0.002768 0.002177 -In 8.78172 8.78172 2.93045 0.000317 0.000317 -0.002563 -In 2.9336 0.01706 11.68018 -0.002899 0.00013 -0.01107 -In 0.01706 2.9336 11.68018 0.00013 -0.002899 -0.01107 -In 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0.05355 3.04946 2.59027 0.05355 0.05355 0.05355 3.14877" pbc="T T T" -In 9.81745 9.81745 7.96934 0.006293 0.006293 0.008199 -In 7.74965 7.74965 7.96863 -0.007269 -0.007269 0.016644 -In 0.13204 0.13204 8.90589 -0.014439 -0.014439 -0.019706 -In 0.02902 8.77325 0.03443 -0.002594 0.011353 0.004403 -In 8.77325 0.02902 0.03443 0.011353 -0.002594 0.004403 -In 0.0823 8.79171 5.7805 -0.004756 0.004898 -0.001334 -In 0.00624 5.84997 8.80547 0.001875 -0.007761 0.000692 -In 8.79171 0.0823 5.7805 0.004898 -0.004756 -0.001334 -In 8.7907 5.82797 0.03398 0.00776 -0.004272 -0.001706 -In 5.84997 0.00624 8.80547 -0.007761 0.001875 0.000692 -In 5.82797 8.7907 0.03398 -0.004272 0.00776 -0.001706 -In 8.77075 5.77308 5.78092 0.006458 0.018112 -0.006937 -In 5.77308 8.77075 5.78092 0.018112 0.006458 -0.006937 -In 5.72946 5.72946 8.89866 0.032226 0.032226 -0.010573 -In 2.92851 8.78484 8.76665 -0.005546 0.00171 -0.001228 -In 8.78484 2.92851 8.76665 0.00171 -0.005546 -0.001228 -In 8.78149 8.78149 2.9068 -9.0e-6 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0.009181 0.009181 0.006852 -P 2.92701 0.01798 5.84735 0.012289 -0.046984 -0.016965 -P 0.01798 2.92701 5.84735 -0.046984 0.012289 -0.016965 -P 2.91738 5.86619 0.0007 0.018065 -0.017804 -0.03432 -P 0.01198 5.87081 2.93636 -0.037274 -0.003544 0.032012 -P 5.86619 2.91738 0.0007 -0.017804 0.018065 -0.03432 -P 5.87081 0.01198 2.93636 -0.003544 -0.037274 0.032012 -P 2.91583 5.84022 5.84629 0.028806 0.041863 0.007689 -P 5.84022 2.91583 5.84629 0.041863 0.028806 0.007689 -P 5.84309 5.84309 2.91275 0.020825 0.020825 0.003617 -P 2.98874 2.98874 8.75418 -0.029096 -0.029096 -0.034766 -P 2.89623 8.75008 2.8992 -0.031503 0.032195 -0.032573 -P 8.75008 2.89623 2.8992 0.032195 -0.031503 -0.032573 -P 2.92806 2.92806 2.92127 0.016328 0.016328 0.023621 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" -In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 -In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 -In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 -In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 -In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 -In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 -In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 -In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 -In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 -In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 -In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 -In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 -In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 -In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 -In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 -In 7.2714 4.38102 7.33043 -0.002678 -0.008888 -0.011325 -In 4.38102 7.2714 7.33043 -0.008888 -0.002678 -0.011325 -In 1.61823 1.61823 10.31639 -0.004596 -0.004596 0.008864 -In 1.48855 10.27249 1.48755 -0.047763 -0.008838 -0.030308 -In 10.27249 1.48855 1.48755 -0.008838 -0.047763 -0.030308 -In 1.45191 7.33283 4.42767 0.013207 0.040392 0.002918 -In 1.47548 4.38707 7.30816 0.021495 -0.036378 0.021869 -In 7.33283 1.45191 4.42767 0.040392 0.013207 0.002918 -In 4.38707 1.47548 7.30816 -0.036378 0.021495 0.021869 -In 7.31498 4.39952 1.44931 0.024338 -0.013692 0.018551 -In 4.39952 7.31498 1.44931 -0.013692 0.024338 0.018551 -In 10.27861 4.29889 4.29139 -0.02282 -0.012569 -0.000511 -In 4.29889 10.27861 4.29139 -0.012569 -0.02282 -0.000511 -In 4.38414 4.38414 10.27869 0.030605 0.030605 -0.01482 -In 1.4734 1.4734 4.39312 0.004617 0.004617 -0.005158 -In 1.47594 4.42285 1.48352 -0.009797 0.018269 0.008382 -In 4.42285 1.47594 1.48352 0.018269 -0.009797 0.008382 -In 4.38649 4.38649 4.38599 -0.002236 -0.002236 -0.016869 -P 7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 -P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 -P 0.04787 8.78473 0.05287 -0.039117 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-0.016085 -P 2.91786 5.86656 -0.00018 0.01879 -0.019606 -0.023537 -P 0.01066 5.87257 2.93832 -0.033496 -0.008573 0.031884 -P 5.86656 2.91786 -0.00018 -0.019606 0.01879 -0.023537 -P 5.87257 0.01066 2.93832 -0.008573 -0.033496 0.031884 -P 2.91704 5.84286 5.84578 0.005454 0.010343 0.00461 -P 5.84286 2.91704 5.84578 0.010343 0.005454 0.00461 -P 5.84389 5.84389 2.91198 0.006221 0.006221 -0.005909 -P 2.98731 2.98731 8.75534 -0.017334 -0.017334 -0.008265 -P 2.893 8.75232 2.89646 -0.034881 0.018026 -0.035874 -P 8.75232 2.893 2.89646 0.018026 -0.034881 -0.035874 -P 2.92874 2.92874 2.92181 0.011328 0.011328 0.003097 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" -In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 -In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 -In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 -In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 -In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 -In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 -In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 -In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 -In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 -In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 -In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 -In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 -In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 -In 4.38559 10.23841 10.26926 -0.003259 0.020838 0.030664 -In 7.3047 7.3047 4.37714 0.006205 0.006205 8.0e-5 -In 7.27031 4.37954 7.32769 0.025009 0.015651 0.023382 -In 4.37954 7.27031 7.32769 0.015651 0.025009 0.023382 -In 1.61064 1.61064 10.31723 0.051127 0.051127 0.03731 -In 1.47802 10.27275 1.48235 -0.018512 -0.010495 -0.032102 -In 10.27275 1.47802 1.48235 -0.010495 -0.018512 -0.032102 -In 1.45175 7.33901 4.42957 0.016764 0.009072 -0.014543 -In 1.47575 4.38576 7.31015 0.005534 -0.018106 -0.00338 -In 7.33901 1.45175 4.42957 0.009072 0.016764 -0.014543 -In 4.38576 1.47575 7.31015 -0.018106 0.005534 -0.00338 -In 7.3187 4.39756 1.44963 0.000851 -0.009915 0.017371 -In 4.39756 7.3187 1.44963 -0.009915 0.000851 0.017371 -In 10.27094 4.2967 4.28834 0.024146 0.001305 0.022885 -In 4.2967 10.27094 4.28834 0.001305 0.024146 0.022885 -In 4.39134 4.39134 10.27582 -0.022847 -0.022847 -0.026502 -In 1.47435 1.47435 4.38865 0.002486 0.002486 0.052422 -In 1.47473 4.42595 1.48569 0.009937 0.036812 0.021756 -In 4.42595 1.47473 1.48569 0.036812 0.009937 0.021756 -In 4.3844 4.3844 4.38285 0.033219 0.033219 0.015827 -P 7.9461 7.9461 7.91641 0.007584 0.007584 0.039638 -P 0.19093 0.19093 8.88485 0.009133 0.009133 -0.029593 -P 0.04121 8.78247 0.04703 -0.017773 -0.009028 -0.0075 -P 8.78247 0.04121 0.04703 -0.009028 -0.017773 -0.0075 -P 11.66684 8.80411 5.96471 -0.011397 0.007353 0.000142 -P 0.02296 5.82501 8.81076 0.002749 -0.029248 -0.010255 -P 8.80411 11.66684 5.96471 0.007353 -0.011397 0.000142 -P 8.79136 5.87878 0.00753 0.016813 -0.020057 0.005809 -P 5.82501 0.02296 8.81076 -0.029248 0.002749 -0.010255 -P 5.87878 8.79136 0.00753 -0.020057 0.016813 0.005809 -P 8.72446 5.66501 5.68929 0.001375 -0.006315 -0.017261 -P 5.66501 8.72446 5.68929 -0.006315 0.001375 -0.017261 -P 5.81276 5.81276 8.81634 0.035959 0.035959 -0.015492 -P 2.94408 8.78345 8.783 0.014529 -0.013163 0.001859 -P 8.78345 2.94408 8.783 -0.013163 0.014529 0.001859 -P 8.78345 8.78345 2.9429 -0.017481 -0.017481 0.013261 -P 2.96214 0.0207 0.03699 -0.016526 -0.020714 -0.016257 -P 0.0207 2.96214 0.03699 -0.020714 -0.016526 -0.016257 -P 0.00368 0.00368 2.95104 -0.018958 -0.018958 0.000805 -P 2.92398 0.01102 5.84616 0.025735 -0.019092 -0.014694 -P 0.01102 2.92398 5.84616 -0.019092 0.025735 -0.014694 -P 2.91869 5.86722 -0.00171 0.020167 -0.022762 -0.004941 -P 0.00836 5.87563 2.94173 -0.027065 -0.017329 0.031518 -P 5.86722 2.91869 -0.00171 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7.38332 0.032313 0.007145 -0.015032 -In 1.47181 7.34458 10.2437 0.00817 -0.008603 0.002572 -In 10.30851 1.49682 7.38332 0.007145 0.032313 -0.015032 -In 10.24888 7.32714 1.48125 0.007342 -0.010456 0.013297 -In 7.34458 1.47181 10.2437 -0.008603 0.00817 0.002572 -In 7.32714 10.24888 1.48125 -0.010456 0.007342 0.013297 -In 10.24136 10.24136 4.40257 0.004574 0.004574 -0.003336 -In 10.23955 4.38532 10.27228 0.019211 -0.001542 0.015186 -In 4.38532 10.23955 10.27228 -0.001542 0.019211 0.015186 -In 7.30427 7.30427 4.37576 -0.002958 -0.002958 0.004396 -In 7.2718 4.3801 7.32827 0.009696 0.008838 0.003065 -In 4.3801 7.2718 7.32827 0.008838 0.009696 0.003065 -In 1.61118 1.61118 10.32061 0.024115 0.024115 0.027635 -In 1.4716 10.27203 1.47735 -0.016965 0.002416 -0.026728 -In 10.27203 1.4716 1.47735 0.002416 -0.016965 -0.026728 -In 1.45302 7.34262 4.42929 0.004018 -0.014931 -0.010926 -In 1.47631 4.3837 7.3108 -0.009923 -0.014491 -0.003026 -In 7.34262 1.45302 4.42929 -0.014931 0.004018 -0.010926 -In 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energy=-309.2185433 stress="4.26817 3.33702 2.75277 3.33702 4.26817 2.75277 2.75277 2.75277 3.99468" pbc="T T T" -In 8.99757 8.99757 9.29716 0.027629 0.027629 0.030637 -In 10.61533 10.61533 10.55753 -0.000967 -0.000967 -0.001085 -In 10.3019 7.20777 7.16973 0.003132 -0.000404 -0.005269 -In 7.20777 10.3019 7.16973 -0.000404 0.003132 -0.005269 -In 7.15884 7.15884 10.32008 -0.001136 -0.001136 -0.001386 -In 1.48821 10.24505 7.32836 -0.002387 0.001374 0.00302 -In 1.47516 7.33602 10.24917 -0.001813 0.003364 -0.001929 -In 10.24505 1.48821 7.32836 0.001374 -0.002387 0.00302 -In 10.23296 7.33272 1.46433 0.002325 0.003497 -0.003554 -In 7.33602 1.47516 10.24917 0.003364 -0.001813 -0.001929 -In 7.33272 10.23296 1.46433 0.003497 0.002325 -0.003554 -In 10.24797 10.24797 4.38635 -0.001674 -0.001674 0.001765 -In 10.24513 4.38722 10.257 0.002978 -0.000231 -0.001436 -In 4.38722 10.24513 10.257 -0.000231 0.002978 -0.001436 -In 7.30631 7.30631 4.38002 0.005219 0.005219 0.002596 -In 7.31786 4.37016 7.29209 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7.16883 -0.005722 -0.003648 -0.002168 -In 7.20771 10.30178 7.16883 -0.003648 -0.005722 -0.002168 -In 7.15989 7.15989 10.31875 -0.002574 -0.002574 -0.002368 -In 1.48713 10.24485 7.32922 -0.00232 -0.00057 -0.00014 -In 1.47463 7.33666 10.24828 -0.001547 -1.9e-5 -0.000721 -In 10.24485 1.48713 7.32922 -0.00057 -0.00232 -0.00014 -In 10.23361 7.33318 1.46327 -0.00267 0.002378 -0.00211 -In 7.33666 1.47463 10.24828 -1.9e-5 -0.001547 -0.000721 -In 7.33318 10.23361 1.46327 0.002378 -0.00267 -0.00211 -In 10.24779 10.24779 4.38721 -0.003913 -0.003913 -0.001659 -In 10.24561 4.38679 10.25626 -0.001822 0.002243 -0.002742 -In 4.38679 10.24561 10.25626 0.002243 -0.001822 -0.002742 -In 7.30705 7.30705 4.38048 0.00067 0.00067 0.000148 -In 7.31757 4.3698 7.29357 -0.002179 0.00355 0.001534 -In 4.3698 7.31757 7.29357 0.00355 -0.002179 0.001534 -In 1.53694 1.53694 10.27498 0.00556 0.00556 -0.003492 -In 1.52161 10.27204 1.52188 0.004089 -0.002814 0.00467 -In 10.27204 1.52161 1.52188 -0.002814 0.004089 0.00467 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4.40427 0.005949 0.005949 0.005933 -In 1.4722 4.4044 1.4715 0.009509 -0.002589 -0.011435 -In 4.4044 1.4722 1.4715 -0.002589 0.009509 -0.011435 -In 4.38254 4.38254 4.39645 -0.004661 -0.004661 -0.00647 -P 7.83797 7.83797 7.47683 -0.043503 -0.043503 0.034245 -P 0.12385 0.12385 8.76327 -0.00783 -0.00783 0.00218 -P 0.08739 8.80182 0.09202 -0.008846 -0.010786 -0.013276 -P 8.80182 0.08739 0.09202 -0.010786 -0.008846 -0.013276 -P 0.03406 8.80489 5.83818 -0.026991 0.013343 0.014837 -P 11.69531 5.87072 8.79479 0.006977 -0.001752 0.00893 -P 8.80489 0.03406 5.83818 0.013343 -0.026991 0.014837 -P 8.77933 5.80871 0.04783 0.016735 0.00512 -0.010591 -P 5.87072 11.69531 8.79479 -0.001752 0.006977 0.00893 -P 5.80871 8.77933 0.04783 0.00512 0.016735 -0.010591 -P 8.80176 5.719 5.72433 0.018196 0.011034 0.008122 -P 5.719 8.80176 5.72433 0.011034 0.018196 0.008122 -P 5.77873 5.77873 8.75432 -0.012253 -0.012253 0.009087 -P 2.93546 8.77958 8.78504 -0.001981 0.010915 0.012701 -P 8.77958 2.93546 8.78504 0.010915 -0.001981 0.012701 -P 8.77861 8.77861 2.93793 0.014646 0.014646 0.00282 -P 2.94414 0.0117 0.01345 0.00825 0.007429 -0.005204 -P 0.0117 2.94414 0.01345 0.007429 0.00825 -0.005204 -P 0.01259 0.01259 2.94858 0.003306 0.003306 0.01263 -P 2.92296 0.02334 5.86623 0.03262 -0.038132 -0.023147 -P 0.02334 2.92296 5.86623 -0.038132 0.03262 -0.023147 -P 2.91675 5.85495 -0.00108 0.020771 -0.008524 -0.023795 -P 0.00495 5.86421 2.91252 -0.023071 -0.025478 0.013832 -P 5.85495 2.91675 -0.00108 -0.008524 0.020771 -0.023795 -P 5.86421 0.00495 2.91252 -0.025478 -0.023071 0.013832 -P 2.91643 5.84473 5.85472 -0.005707 0.00296 0.005388 -P 5.84473 2.91643 5.85472 0.00296 -0.005707 0.005388 -P 5.84235 5.84235 2.93188 -0.007294 -0.007294 -0.002314 -P 2.94828 2.94828 8.76271 -0.032272 -0.032272 0.002449 -P 2.91446 8.75951 2.93932 -0.038397 -0.012219 -0.032038 -P 8.75951 2.91446 2.93932 -0.012219 -0.038397 -0.032038 -P 2.9269 2.9269 2.92548 0.002803 0.002803 0.005924 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20079931 stress="4.16812 3.02967 2.49205 3.02967 4.16812 2.49205 2.49205 2.49205 4.00513" pbc="T T T" -In 8.94689 8.94689 9.31725 0.050449 0.050449 0.012887 -In 10.58922 10.58922 10.51725 -0.016459 -0.016459 -0.003934 -In 10.31305 7.21136 7.14799 -0.006119 0.007001 0.032962 -In 7.21136 10.31305 7.14799 0.007001 -0.006119 0.032962 -In 7.13809 7.13809 10.36132 0.032742 0.032742 -0.052232 -In 1.48769 10.2482 7.32958 0.007717 -0.002458 -0.001193 -In 1.46534 7.33952 10.25368 0.011654 -0.005352 -0.008571 -In 10.2482 1.48769 7.32958 -0.002458 0.007717 -0.001193 -In 10.23664 7.33486 1.4629 -0.005579 -0.002416 0.010457 -In 7.33952 1.46534 10.25368 -0.005352 0.011654 -0.008571 -In 7.33486 10.23664 1.4629 -0.002416 -0.005579 0.010457 -In 10.24411 10.24411 4.3888 0.0063 0.0063 -0.006828 -In 10.24014 4.38674 10.25551 0.003894 0.000834 -8.8e-5 -In 4.38674 10.24014 10.25551 0.000834 0.003894 -8.8e-5 -In 7.31274 7.31274 4.3934 -0.007796 -0.007796 -0.012691 -In 7.32505 4.37825 7.29698 0.002563 -0.009414 -0.002304 -In 4.37825 7.32505 7.29698 -0.009414 0.002563 -0.002304 -In 1.54111 1.54111 10.27592 -0.007758 -0.007758 -0.003895 -In 1.51879 10.27176 1.52237 -0.000649 -0.011823 -0.00769 -In 10.27176 1.51879 1.52237 -0.011823 -0.000649 -0.00769 -In 1.46311 7.30608 4.39475 0.004053 0.019761 -0.012098 -In 1.4596 4.40421 7.33244 0.010862 -0.013695 0.007258 -In 7.30608 1.46311 4.39475 0.019761 0.004053 -0.012098 -In 4.40421 1.4596 7.33244 -0.013695 0.010862 0.007258 -In 7.29897 4.36203 1.48913 0.02426 -0.010858 0.007392 -In 4.36203 7.29897 1.48913 -0.010858 0.02426 0.007392 -In 10.29833 4.31022 4.32093 -0.007904 0.014616 0.003866 -In 4.31022 10.29833 4.32093 0.014616 -0.007904 0.003866 -In 4.36369 4.36369 10.26017 0.006978 0.006978 -0.001934 -In 1.47518 1.47518 4.40439 0.003059 0.003059 0.022205 -In 1.47347 4.40384 1.47061 0.005583 0.010705 -0.007021 -In 4.40384 1.47347 1.47061 0.010705 0.005583 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4.19612 2.53626 2.53626 2.53626 3.94968" pbc="T T T" -In 8.95495 8.95495 9.31389 -0.010683 -0.010683 -0.016422 -In 10.59003 10.59003 10.52021 0.014637 0.014637 0.006594 -In 10.31246 7.2137 7.15526 -0.009119 -0.000859 0.01059 -In 7.2137 10.31246 7.15526 -0.000859 -0.009119 0.01059 -In 7.14011 7.14011 10.35772 0.039774 0.039774 -0.059089 -In 1.48688 10.24647 7.33017 0.013758 0.01396 -0.010393 -In 1.46578 7.33884 10.2519 0.015394 -0.007982 0.005729 -In 10.24647 1.48688 7.33017 0.01396 0.013758 -0.010393 -In 10.23559 7.33632 1.46398 0.005071 -0.019761 0.008923 -In 7.33884 1.46578 10.2519 -0.007982 0.015394 0.005729 -In 7.33632 10.23559 1.46398 -0.019761 0.005071 0.008923 -In 10.24482 10.24482 4.3874 0.011159 0.011159 0.003946 -In 10.24063 4.38683 10.25375 0.012478 0.005392 0.01997 -In 4.38683 10.24063 10.25375 0.005392 0.012478 0.01997 -In 7.31217 7.31217 4.39048 -0.007113 -0.007113 0.003628 -In 7.32455 4.37563 7.29688 0.010556 0.008261 -0.001395 -In 4.37563 7.32455 7.29688 0.008261 0.010556 -0.001395 -In 1.53874 1.53874 10.27516 -0.013591 -0.013591 0.014375 -In 1.51486 10.27156 1.51767 0.007027 0.00202 -0.000665 -In 10.27156 1.51486 1.51767 0.00202 0.007027 -0.000665 -In 1.46222 7.3094 4.39518 -0.015019 -0.004615 -0.006492 -In 1.46215 4.40307 7.33576 -0.013472 -0.00967 -0.021564 -In 7.3094 1.46222 4.39518 -0.004615 -0.015019 -0.006492 -In 4.40307 1.46215 7.33576 -0.00967 -0.013472 -0.021564 -In 7.30295 4.36016 1.48959 -0.001332 0.010885 -0.013087 -In 4.36016 7.30295 1.48959 0.010885 -0.001332 -0.013087 -In 10.29572 4.3121 4.32265 -0.018955 0.009124 -0.022333 -In 4.3121 10.29572 4.32265 0.009124 -0.018955 -0.022333 -In 4.36305 4.36305 10.25607 0.00826 0.00826 0.018831 -In 1.47642 1.47642 4.40458 -0.001361 -0.001361 0.04704 -In 1.47544 4.40297 1.46925 -0.000338 0.03117 -0.000286 -In 4.40297 1.47544 1.46925 0.03117 -0.000338 -0.000286 -In 4.37997 4.37997 4.39511 0.018423 0.018423 0.025529 -P 7.83223 7.83223 7.4874 -0.029584 -0.029584 0.07433 -P 0.12077 0.12077 8.76303 0.002342 0.002342 -0.000397 -P 0.08326 8.79745 0.08727 0.013317 -0.003003 0.004361 -P 8.79745 0.08326 0.08727 -0.003003 0.013317 0.004361 -P 0.02714 8.80688 5.84295 0.002845 -0.007359 -0.006243 -P 11.69685 5.87119 8.79592 0.013769 -0.020244 0.002431 -P 8.80688 0.02714 5.84295 -0.007359 0.002845 -0.006243 -P 8.78323 5.81264 0.04431 -0.016817 -0.012913 0.000405 -P 5.87119 11.69685 8.79592 -0.020244 0.013769 0.002431 -P 5.81264 8.78323 0.04431 -0.012913 -0.016817 0.000405 -P 8.80255 5.72536 5.72959 -0.002281 0.005521 0.008666 -P 5.72536 8.80255 5.72959 0.005521 -0.002281 0.008666 -P 5.77687 5.77687 8.7531 0.00802 0.00802 -0.002763 -P 2.9351 8.78145 8.78762 -0.00084 -0.005004 -0.011177 -P 8.78145 2.9351 8.78762 -0.005004 -0.00084 -0.011177 -P 8.78098 8.78098 2.93859 -0.001907 -0.001907 0.007655 -P 2.94626 0.01401 0.01317 -0.017959 -0.017346 -0.017501 -P 0.01401 2.94626 0.01317 -0.017346 -0.017959 -0.017501 -P 0.01442 0.01442 2.95049 -0.004476 -0.004476 -0.020746 -P 2.92717 0.01863 5.86542 -0.000872 0.00616 0.007175 -P 0.01863 2.92717 5.86542 0.00616 -0.000872 0.007175 -P 2.91899 5.85362 -0.00604 0.021941 0.010645 0.007937 -P 0.00372 5.86228 2.91114 -0.004353 -0.008061 0.024279 -P 5.85362 2.91899 -0.00604 0.010645 0.021941 0.007937 -P 5.86228 0.00372 2.91114 -0.008061 -0.004353 0.024279 -P 2.91577 5.84533 5.85601 -0.023778 -0.006117 -0.019152 -P 5.84533 2.91577 5.85601 -0.006117 -0.023778 -0.019152 -P 5.84088 5.84088 2.93301 -0.005451 -0.005451 -0.047486 -P 2.94375 2.94375 8.76728 -0.017545 -0.017545 -0.018664 -P 2.90709 8.76114 2.93412 0.000285 0.021747 0.01422 -P 8.76114 2.90709 2.93412 0.021747 0.000285 0.01422 -P 2.92736 2.92736 2.92561 -0.004157 -0.004157 -0.005157 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz deleted file mode 100644 index 03492a0ba6..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz +++ /dev/null @@ -1,22579 +0,0 @@ -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.10641562 stress="-0.86305 4.54098 0.94708 4.54098 -0.86305 0.94708 0.94708 0.94708 3.50079" pbc="T T T" -In 8.78064 8.78064 8.25678 -0.002027 -0.002027 -0.078484 -In 0.06159 0.06159 8.71056 0.00186 0.00186 0.017842 -In 0.07655 8.79661 0.05676 -0.010402 0.021001 0.016325 -In 8.79661 0.07655 0.05676 0.021001 -0.010402 0.016325 -In 0.06141 8.80402 5.74079 0.010173 -0.022548 0.021531 -In 11.67542 5.88586 8.79848 0.014811 -0.015583 -0.030272 -In 8.80402 0.06141 5.74079 -0.022548 0.010173 0.021531 -In 8.76466 5.77721 0.05676 -0.00647 0.033943 -0.007273 -In 5.88586 11.67542 8.79848 -0.015583 0.014811 -0.030272 -In 5.77721 8.76466 0.05676 0.033943 -0.00647 -0.007273 -In 8.75725 5.79235 5.74079 0.019805 0.028086 0.053691 -In 5.79235 8.75725 5.74079 0.028086 0.019805 0.053691 -In 5.79217 5.79217 8.71056 0.033959 0.033959 0.024333 -In 2.93078 8.7864 8.76226 -0.041467 -0.032721 -0.047399 -In 8.7864 2.93078 8.76226 -0.032721 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10.22748 0.003528 -0.006514 0.000624 -P 7.30731 10.25628 1.43991 0.0005 -0.001214 0.010423 -P 10.25312 10.25312 4.33577 -0.00797 -0.00797 -0.005355 -P 10.23432 4.38714 10.22796 0.005604 0.004233 0.003366 -P 4.38714 10.23432 10.22796 0.004233 0.005604 0.003366 -P 7.30989 7.30989 4.33587 0.009384 0.009384 -0.006287 -P 7.32235 4.38122 7.28056 0.007169 0.010243 0.006431 -P 4.38122 7.32235 7.28056 0.010243 0.007169 0.006431 -P 1.47771 1.47771 10.23577 -0.004742 -0.004742 0.004566 -P 1.51406 10.26333 1.49433 -0.012018 0.004221 0.006965 -P 10.26333 1.51406 1.49433 0.004221 -0.012018 0.006965 -P 1.4839 7.29716 4.36766 0.00309 -0.001236 -0.001353 -P 1.45319 4.4033 7.33181 0.006063 -0.014282 0.005297 -P 7.29716 1.4839 4.36766 -0.001236 0.00309 -0.001353 -P 4.4033 1.45319 7.33181 -0.014282 0.006063 0.005297 -P 7.30049 4.34192 1.49424 0.002388 0.007802 0.009763 -P 4.34192 7.30049 1.49424 0.007802 0.002388 0.009763 -P 10.26836 4.37444 4.36871 0.003492 -0.003608 -0.012658 -P 4.37444 10.26836 4.36871 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11.68803 8.795 -0.004471 0.005952 0.000569 -In 5.78506 8.77148 0.03596 -0.000678 0.006984 0.007686 -In 8.75611 5.81 5.76021 0.010405 0.004577 -0.004099 -In 5.81 8.75611 5.76021 0.004577 0.010405 -0.004099 -In 5.80089 5.80089 8.70914 0.003804 0.003804 0.01257 -In 2.92791 8.78199 8.75642 -0.000437 0.004509 0.004025 -In 8.78199 2.92791 8.75642 0.004509 -0.000437 0.004025 -In 8.78148 8.78148 2.88058 0.001295 0.001295 -0.008029 -In 2.93483 0.00381 11.69248 0.000442 0.001515 0.012524 -In 0.00381 2.93483 11.69248 0.001515 0.000442 0.012524 -In 0.02622 0.02622 2.91099 -8.8e-5 -8.8e-5 0.006818 -In 2.94221 0.01729 5.84873 -0.005665 0.001814 -0.005485 -In 0.01729 2.94221 5.84873 0.001814 -0.005665 -0.005485 -In 2.92182 5.85246 11.69172 -0.007097 0.004603 0.015845 -In 11.70496 5.86033 2.91228 0.001637 0.002207 -0.002369 -In 5.85246 2.92182 11.69172 0.004603 -0.007097 0.015845 -In 5.86033 11.70496 2.91228 0.002207 0.001637 -0.002369 -In 2.91442 5.83958 5.84881 0.002737 -0.000924 0.005624 -In 5.83958 2.91442 5.84881 -0.000924 0.002737 0.005624 -In 5.82942 5.82942 2.91064 0.001939 0.001939 0.005391 -In 2.92782 2.92782 8.77243 0.000956 0.000956 0.018676 -In 2.92928 8.78312 2.94696 -0.00544 0.001847 -0.00819 -In 8.78312 2.92928 2.94696 0.001847 -0.00544 -0.00819 -In 2.92846 2.92846 2.90543 0.000592 0.000592 0.002393 -P 8.78324 8.78324 10.65709 0.000491 0.000491 0.009242 -P 10.45377 10.45377 10.39695 0.010731 0.010731 -0.010929 -P 10.32484 7.23992 7.13642 -0.00766 0.002574 -0.006536 -P 7.23992 10.32484 7.13642 0.002574 -0.00766 -0.006536 -P 7.11242 7.11242 10.39586 -0.014339 -0.014339 -0.016561 -P 1.47456 10.24192 7.28026 -0.000575 -0.006095 -0.010477 -P 1.46803 7.32925 10.22755 0.002453 -0.006448 -0.004503 -P 10.24192 1.47456 7.28026 -0.006095 -0.000575 -0.010477 -P 10.25614 7.30737 1.44105 0.001883 -0.000161 -0.005462 -P 7.32925 1.46803 10.22755 -0.006448 0.002453 -0.004503 -P 7.30737 10.25614 1.44105 -0.000161 0.001883 -0.005462 -P 10.25225 10.25225 4.33518 -0.00169 -0.00169 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5.76031 0.006022 0.00418 -0.003697 -In 5.80989 8.75624 5.76031 0.00418 0.006022 -0.003697 -In 5.80126 5.80126 8.70978 -0.000621 -0.000621 0.002795 -In 2.92784 8.78227 8.75662 0.000325 0.000601 0.000899 -In 8.78227 2.92784 8.75662 0.000601 0.000325 0.000899 -In 8.78143 8.78143 2.88072 0.001389 0.001389 -0.006824 -In 2.93484 0.00388 11.69271 0.000225 0.000373 0.006618 -In 0.00388 2.93484 11.69271 0.000373 0.000225 0.006618 -In 0.02642 0.02642 2.91118 -0.001716 -0.001716 0.002883 -In 2.94207 0.01719 5.84886 -0.002662 0.002018 -0.004841 -In 0.01719 2.94207 5.84886 0.002018 -0.002662 -0.004841 -In 2.92158 5.85261 11.69198 -0.002706 0.001762 0.008578 -In 11.70517 5.86039 2.91227 -0.000759 0.000935 -0.001528 -In 5.85261 2.92158 11.69198 0.001762 -0.002706 0.008578 -In 5.86039 11.70517 2.91227 0.000935 -0.000759 -0.001528 -In 2.9143 5.83982 5.84947 0.002918 -0.002769 -0.001973 -In 5.83982 2.9143 5.84947 -0.002769 0.002918 -0.001973 -In 5.82937 5.82937 2.91058 0.001805 0.001805 0.004114 -In 2.92781 2.92781 8.77297 0.000712 0.000712 0.007947 -In 2.92907 8.7833 2.94644 -0.001895 -0.000325 -0.000981 -In 8.7833 2.92907 2.94644 -0.000325 -0.001895 -0.000981 -In 2.92847 2.92847 2.90543 0.000332 0.000332 0.001596 -P 8.78325 8.78325 10.65681 0.000236 0.000236 0.008779 -P 10.45373 10.45373 10.3963 0.007752 0.007752 -0.001482 -P 10.32488 7.23978 7.13573 -0.005567 0.003033 0.001833 -P 7.23978 10.32488 7.13573 0.003033 -0.005567 0.001833 -P 7.11237 7.11237 10.39509 -0.009316 -0.009316 -0.004279 -P 1.47465 10.24177 7.28013 -0.001243 -0.002795 -0.005961 -P 1.46826 7.32913 10.22753 -0.000436 -0.003243 -0.002913 -P 10.24177 1.47465 7.28013 -0.002795 -0.001243 -0.005961 -P 10.25619 7.30735 1.44069 0.000859 6.3e-5 -0.000464 -P 7.32913 1.46826 10.22753 -0.003243 -0.000436 -0.002913 -P 7.30735 10.25619 1.44069 6.3e-5 0.000859 -0.000464 -P 10.25253 10.25253 4.33537 -0.003732 -0.003732 -0.002825 -P 10.23474 4.38745 10.22822 0.000702 0.002387 -0.003525 -P 4.38745 10.23474 10.22822 0.002387 0.000702 -0.003525 -P 7.3106 7.3106 4.3354 0.003959 0.003959 -0.001884 -P 7.32288 4.38198 7.28104 -0.001663 0.000205 -0.006456 -P 4.38198 7.32288 7.28104 0.000205 -0.001663 -0.006456 -P 1.47736 1.47736 10.23611 0.002864 0.002864 -0.00128 -P 1.51317 10.26364 1.49485 0.001027 -0.006594 0.00331 -P 10.26364 1.51317 1.49485 -0.006594 0.001027 0.00331 -P 1.48413 7.29707 4.36756 -0.002526 -0.004114 0.000621 -P 1.45364 4.40223 7.33221 0.002217 0.0028 -0.002551 -P 7.29707 1.48413 4.36756 -0.004114 -0.002526 0.000621 -P 4.40223 1.45364 7.33221 0.0028 0.002217 -0.002551 -P 7.30067 4.34251 1.49497 0.002405 0.002097 0.001673 -P 4.34251 7.30067 1.49497 0.002097 0.002405 0.001673 -P 10.26862 4.37417 4.36776 0.000542 0.002685 0.003359 -P 4.37417 10.26862 4.36776 0.002685 0.000542 0.003359 -P 4.37852 4.37852 10.23594 -0.000631 -0.000631 -0.003791 -P 1.47799 1.47799 4.39159 -0.000299 -0.000299 -0.005031 -P 1.46315 4.39354 1.44915 0.001643 -0.000523 0.003542 -P 4.39354 1.46315 1.44915 -0.000523 0.001643 0.003542 -P 4.37848 4.37848 4.39267 0.000159 0.000159 -0.007693 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.219395 stress="-1.14969 2.05855 -0.0034 2.05855 -1.14969 -0.0034 -0.0034 -0.0034 3.11468" pbc="T T T" -In 8.78305 8.78305 8.2758 -0.001954 -0.001954 0.01036 -In 0.05578 0.05578 8.70875 0.001541 0.001541 -0.004062 -In 0.07128 8.79129 0.03646 0.000348 -0.002113 0.000166 -In 8.79129 0.07128 0.03646 -0.002113 0.000348 0.000166 -In 0.0463 8.80715 5.75922 -0.002618 -0.002288 0.000822 -In 11.68834 5.87488 8.79484 0.002489 -0.001895 -0.00365 -In 8.80715 0.0463 5.75922 -0.002288 -0.002618 0.000822 -In 8.77192 5.78511 0.0363 0.002117 0.000517 5.7e-5 -In 5.87488 11.68834 8.79484 -0.001895 0.002489 -0.00365 -In 5.78511 8.77192 0.0363 0.000517 0.002117 5.7e-5 -In 8.75679 5.81038 5.75987 0.002019 0.00343 -0.000237 -In 5.81038 8.75679 5.75987 0.00343 0.002019 -0.000237 -In 5.80099 5.80099 8.7097 -0.00145 -0.00145 -0.003096 -In 2.92791 8.78218 8.7566 0.000523 0.000516 -0.001723 -In 8.78218 2.92791 8.7566 0.000516 0.000523 -0.001723 -In 8.7816 8.7816 2.87994 -9.8e-5 -9.8e-5 -0.005312 -In 2.93486 0.00388 11.69326 0.000353 -0.000883 0.00473 -In 0.00388 2.93486 11.69326 -0.000883 0.000353 0.00473 -In 0.02613 0.02613 2.91137 -0.00214 -0.00214 0.001383 -In 2.94187 0.01745 5.84829 -0.00171 0.001726 -0.000783 -In 0.01745 2.94187 5.84829 0.001726 -0.00171 -0.000783 -In 2.92144 5.8527 11.69271 -0.000765 0.001746 0.0049 -In 11.70497 5.86045 2.91212 0.00022 -0.000307 0.000396 -In 5.8527 2.92144 11.69271 0.001746 -0.000765 0.0049 -In 5.86045 11.70497 2.91212 -0.000307 0.00022 0.000396 -In 2.91467 5.8394 5.84889 0.002173 -0.000687 0.000761 -In 5.8394 2.91467 5.84889 -0.000687 0.002173 0.000761 -In 5.82959 5.82959 2.91104 0.003704 0.003704 0.001874 -In 2.92789 2.92789 8.77348 0.001517 0.001517 0.003965 -In 2.92899 8.78317 2.94663 -0.000301 -0.001391 0.002637 -In 8.78317 2.92899 2.94663 -0.001391 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21943339 stress="-1.15992 2.0457 -0.00024 2.0457 -1.15992 -0.00024 -0.00024 -0.00024 3.12938" pbc="T T T" -In 8.78283 8.78283 8.27746 -0.002244 -0.002244 0.005642 -In 0.05602 0.05602 8.70887 0.002354 0.002354 -0.010934 -In 0.07116 8.79113 0.03649 0.001692 -0.00255 -0.002147 -In 8.79113 0.07116 0.03649 -0.00255 0.001692 -0.002147 -In 0.04563 8.80668 5.75887 -0.000403 -0.001378 0.003183 -In 11.68842 5.87495 8.79423 0.003019 -0.003201 -0.003512 -In 8.80668 0.04563 5.75887 -0.001378 -0.000403 0.003183 -In 8.77223 5.78534 0.03622 0.000664 -0.000257 -0.001264 -In 5.87495 11.68842 8.79423 -0.003201 0.003019 -0.003512 -In 5.78534 8.77223 0.03622 -0.000257 0.000664 -0.001264 -In 8.75735 5.81089 5.75943 -0.002058 0.002475 0.003393 -In 5.81089 8.75735 5.75943 0.002475 -0.002058 0.003393 -In 5.80071 5.80071 8.70962 -0.002057 -0.002057 -0.008954 -In 2.92798 8.78208 8.75658 0.000629 0.000659 -0.004284 -In 8.78208 2.92798 8.75658 0.000659 0.000629 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5.75881 0.001815 -0.000109 0.002036 -In 8.7732 5.78532 0.03534 0.000366 -0.003061 -0.004392 -In 5.87416 11.68946 8.79244 -0.002135 0.002074 0.002215 -In 5.78532 8.7732 0.03534 -0.003061 0.000366 -0.004392 -In 8.75795 5.81234 5.75914 0.000303 -0.000713 0.00117 -In 5.81234 8.75795 5.75914 -0.000713 0.000303 0.00117 -In 5.79959 5.79959 8.70766 0.001012 0.001012 0.00263 -In 2.92823 8.78202 8.75544 -7.0e-5 0.000294 -0.000556 -In 8.78202 2.92823 8.75544 0.000294 -7.0e-5 -0.000556 -In 8.78185 8.78185 2.8765 0.001081 0.001081 -0.000267 -In 2.93486 0.00306 11.69528 -0.001588 -0.001304 -0.003544 -In 0.00306 2.93486 11.69528 -0.001304 -0.001588 -0.003544 -In 0.02458 0.02458 2.91118 -0.00016 -0.00016 -0.002553 -In 2.94103 0.01827 5.84738 -0.000661 -0.002321 0.000749 -In 0.01827 2.94103 5.84738 -0.002321 -0.000661 0.000749 -In 2.92148 5.85354 11.6951 0.001618 0.00138 -0.0021 -In 11.70463 5.86015 2.91225 0.000135 -0.001375 0.002496 -In 5.85354 2.92148 11.6951 0.00138 0.001618 -0.0021 -In 5.86015 11.70463 2.91225 -0.001375 0.000135 0.002496 -In 2.91584 5.83861 5.84778 -0.000522 0.000534 0.000355 -In 5.83861 2.91584 5.84778 0.000534 -0.000522 0.000355 -In 5.83171 5.83171 2.91158 -0.000378 -0.000378 -0.003314 -In 2.92851 2.92851 8.77512 -0.001222 -0.001222 0.004194 -In 2.92895 8.78219 2.94848 -0.000538 0.000677 0.000119 -In 8.78219 2.92895 2.94848 0.000677 -0.000538 0.000119 -In 2.92836 2.92836 2.90556 -0.000304 -0.000304 -0.00077 -P 8.78382 8.78382 10.66476 0.003684 0.003684 0.011835 -P 10.45598 10.45598 10.39795 -0.000863 -0.000863 -0.003773 -P 10.3222 7.2417 7.13829 -0.000239 0.000182 0.005391 -P 7.2417 10.3222 7.13829 0.000182 -0.000239 0.005391 -P 7.10971 7.10971 10.39536 0.002071 0.002071 -0.006534 -P 1.4739 10.24075 7.27741 0.000152 0.000546 0.003577 -P 1.46871 7.32784 10.22684 0.002775 -0.000158 -0.004625 -P 10.24075 1.4739 7.27741 0.000546 0.000152 0.003577 -P 10.25727 7.30666 1.44006 0.001065 -0.001039 -0.000302 -P 7.32784 1.46871 10.22684 -0.000158 0.002775 -0.004625 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0.002301 0.001634 -In 5.78513 8.77347 0.03498 -0.00205 -0.000575 -0.004348 -In 8.75804 5.81256 5.75901 0.000905 -7.5e-5 0.003053 -In 5.81256 8.75804 5.75901 -7.5e-5 0.000905 0.003053 -In 5.79935 5.79935 8.70739 0.002034 0.002034 0.002414 -In 2.92826 8.78201 8.75518 0.000215 0.000517 -0.000353 -In 8.78201 2.92826 8.75518 0.000517 0.000215 -0.000353 -In 8.78191 8.78191 2.87592 0.001089 0.001089 0.00056 -In 2.9348 0.00277 11.69541 -0.00156 -0.000157 -0.0034 -In 0.00277 2.9348 11.69541 -0.000157 -0.00156 -0.0034 -In 0.0243 0.0243 2.91079 0.000343 0.000343 0.000666 -In 2.94089 0.01825 5.84732 -0.00079 -0.001765 0.001102 -In 0.01825 2.94089 5.84732 -0.001765 -0.00079 0.001102 -In 2.92162 5.85374 11.69535 0.00108 0.001428 -0.002303 -In 11.70458 5.86003 2.91233 0.000569 -0.001417 0.003689 -In 5.85374 2.92162 11.69535 0.001428 0.00108 -0.002303 -In 5.86003 11.70458 2.91233 -0.001417 0.000569 0.003689 -In 2.91587 5.8386 5.84757 0.000963 -0.000109 0.002257 -In 5.8386 2.91587 5.84757 -0.000109 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0.004333 -In 5.81283 8.75823 5.75909 0.000756 -0.000198 0.004333 -In 5.7992 5.7992 8.70726 0.002162 0.002162 0.00118 -In 2.92831 8.78203 8.75481 0.000159 0.00028 -0.000788 -In 8.78203 2.92831 8.75481 0.00028 0.000159 -0.000788 -In 8.78207 8.78207 2.87522 0.000109 0.000109 -0.000283 -In 2.93458 0.00238 11.6953 -0.000695 0.001356 -0.001148 -In 0.00238 2.93458 11.6953 0.001356 -0.000695 -0.001148 -In 0.02396 0.02396 2.91034 0.000848 0.000848 0.00229 -In 2.94064 0.01807 5.84734 -0.000895 0.000717 0.001019 -In 0.01807 2.94064 5.84734 0.000717 -0.000895 0.001019 -In 2.92189 5.85412 11.69548 0.000255 -9.4e-5 -0.001787 -In 11.70457 5.85975 2.91274 0.000408 -0.000823 0.000726 -In 5.85412 2.92189 11.69548 -9.4e-5 0.000255 -0.001787 -In 5.85975 11.70457 2.91274 -0.000823 0.000408 0.000726 -In 2.916 5.83859 5.84748 0.001872 -0.000708 0.002249 -In 5.83859 2.916 5.84748 -0.000708 0.001872 0.002249 -In 5.83257 5.83257 2.91085 -0.001483 -0.001483 0.000722 -In 2.92851 2.92851 8.77621 -0.000656 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8.78205 8.75462 0.000201 0.000187 -0.001398 -In 8.78205 2.92834 8.75462 0.000187 0.000201 -0.001398 -In 8.78216 8.78216 2.87485 -0.000247 -0.000247 -0.001341 -In 2.93447 0.00218 11.69525 -0.00041 0.001842 -0.0 -In 0.00218 2.93447 11.69525 0.001842 -0.00041 -0.0 -In 0.02378 0.02378 2.9101 0.000858 0.000858 0.002845 -In 2.94051 0.01798 5.84735 -0.001156 0.001882 0.001003 -In 0.01798 2.94051 5.84735 0.001882 -0.001156 0.001003 -In 2.92203 5.85432 11.69555 5.2e-5 -0.00059 -0.001369 -In 11.70456 5.85961 2.91296 0.000345 -0.000809 -0.000383 -In 5.85432 2.92203 11.69555 -0.00059 5.2e-5 -0.001369 -In 5.85961 11.70456 2.91296 -0.000809 0.000345 -0.000383 -In 2.91607 5.83858 5.84743 0.002539 -0.001014 0.002114 -In 5.83858 2.91607 5.84743 -0.001014 0.002539 0.002114 -In 5.8328 5.8328 2.91062 -0.001102 -0.001102 0.001087 -In 2.9285 2.9285 8.77666 -0.00051 -0.00051 0.003932 -In 2.92882 8.78185 2.94938 0.000719 0.000237 0.002476 -In 8.78185 2.92882 2.94938 0.000237 0.000719 0.002476 -In 2.92811 2.92811 2.90508 0.001478 0.001478 0.00164 -P 8.785 8.785 10.67046 0.005985 0.005985 -0.013731 -P 10.45607 10.45607 10.39759 -0.00263 -0.00263 0.004705 -P 10.32144 7.24226 7.14034 0.00242 -0.002566 0.001555 -P 7.24226 10.32144 7.14034 -0.002566 0.00242 0.001555 -P 7.1098 7.1098 10.39387 0.004817 0.004817 -0.004095 -P 1.47381 10.24047 7.2773 -0.003328 0.001997 0.002943 -P 1.46991 7.3274 10.22561 -0.001055 -0.000302 -0.000204 -P 10.24047 1.47381 7.2773 0.001997 -0.003328 0.002943 -P 10.25814 7.3059 1.43947 0.000158 0.000362 -0.001723 -P 7.3274 1.46991 10.22561 -0.000302 -0.001055 -0.000204 -P 7.3059 10.25814 1.43947 0.000362 0.000158 -0.001723 -P 10.25023 10.25023 4.33399 0.001453 0.001453 -0.001553 -P 10.23649 4.38668 10.22593 0.000558 0.000173 -0.002095 -P 4.38668 10.23649 10.22593 0.000173 0.000558 -0.002095 -P 7.31393 7.31393 4.33399 -0.000865 -0.000865 -0.001847 -P 7.3235 4.38293 7.27766 -0.003423 0.001347 0.000623 -P 4.38293 7.3235 7.27766 0.001347 -0.003423 0.000623 -P 1.47714 1.47714 10.23854 -0.001328 -0.001328 -0.001905 -P 1.51308 10.2606 1.49677 0.000441 0.001207 -0.002313 -P 10.2606 1.51308 1.49677 0.001207 0.000441 -0.002313 -P 1.4827 7.29508 4.36898 -0.001232 0.00139 -0.000236 -P 1.45621 4.40042 7.33019 -0.000776 -0.000102 0.001322 -P 7.29508 1.4827 4.36898 0.00139 -0.001232 -0.000236 -P 4.40042 1.45621 7.33019 -0.000102 -0.000776 0.001322 -P 7.30322 4.34441 1.4961 0.001551 0.000138 -0.002488 -P 4.34441 7.30322 1.4961 0.000138 0.001551 -0.002488 -P 10.26897 4.37426 4.36913 -0.000731 -0.000508 -0.000508 -P 4.37426 10.26897 4.36913 -0.000508 -0.000731 -0.000508 -P 4.37939 4.37939 10.23917 -0.002007 -0.002007 -0.003943 -P 1.47653 1.47653 4.38858 0.001363 0.001363 -0.002671 -P 1.46281 4.39372 1.45015 0.000776 -0.002057 -0.000593 -P 4.39372 1.46281 1.45015 -0.002057 0.000776 -0.000593 -P 4.37998 4.37998 4.38868 -0.002811 -0.002811 -0.003566 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22039501 stress="-1.21391 2.00192 0.06706 2.00192 -1.21391 0.06707 0.06706 0.06707 3.0579" pbc="T T T" -In 8.7793 8.7793 8.28969 -0.006563 -0.006563 -0.001082 -In 0.05685 0.05685 8.70651 -0.002829 -0.002829 0.001673 -In 0.07397 8.78952 0.0342 -0.00046 -0.001932 0.001517 -In 8.78952 0.07397 0.0342 -0.001932 -0.00046 0.001517 -In 0.04299 8.80551 5.75978 -0.002239 -0.000167 0.001985 -In 11.69117 5.87265 8.79185 0.000285 -5.8e-5 -0.000872 -In 8.80551 0.04299 5.75978 -0.000167 -0.002239 0.001985 -In 8.77414 5.78442 0.03269 0.000443 0.004484 -0.001297 -In 5.87265 11.69117 8.79185 -5.8e-5 0.000285 -0.000872 -In 5.78442 8.77414 0.03269 0.004484 0.000443 -0.001297 -In 8.75845 5.81335 5.75967 -0.000782 0.001597 0.002627 -In 5.81335 8.75845 5.75967 0.001597 -0.000782 0.002627 -In 5.79918 5.79918 8.7071 0.000956 0.000956 0.002245 -In 2.9284 8.78208 8.75417 -0.00016 -0.000562 -0.00145 -In 8.78208 2.9284 8.75417 -0.000562 -0.00016 -0.00145 -In 8.78228 8.78228 2.8741 -0.000604 -0.000604 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0.000187 0.007236 -P 10.32132 7.24229 7.14143 -0.000778 6.2e-5 0.00139 -P 7.24229 10.32132 7.14143 6.2e-5 -0.000778 0.00139 -P 7.11032 7.11032 10.39277 0.003219 0.003219 -0.00529 -P 1.47345 10.24059 7.27764 -0.001534 0.000556 -0.000658 -P 1.47033 7.3272 10.22501 -0.001135 -0.00032 0.000878 -P 10.24059 1.47345 7.27764 0.000556 -0.001534 -0.000658 -P 10.25849 7.30565 1.43907 9.6e-5 -0.000171 -0.001998 -P 7.3272 1.47033 10.22501 -0.00032 -0.001135 0.000878 -P 7.30565 10.25849 1.43907 -0.000171 9.6e-5 -0.001998 -P 10.25015 10.25015 4.33368 0.000654 0.000654 0.001824 -P 10.23672 4.38632 10.22517 0.000845 0.000818 0.000992 -P 4.38632 10.23672 10.22517 0.000818 0.000845 0.000992 -P 7.31421 7.31421 4.33366 -0.001008 -0.001008 0.001304 -P 7.32328 4.3831 7.27778 -0.001592 0.001137 -0.001565 -P 4.3831 7.32328 7.27778 0.001137 -0.001592 -0.001565 -P 1.47676 1.47676 10.23848 -0.002501 -0.002501 1.8e-5 -P 1.51323 10.26029 1.49677 -0.000627 0.001429 -0.001909 -P 10.26029 1.51323 1.49677 0.001429 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0.001459 0.001459 -0.001731 -In 2.93996 0.018 5.84753 -0.000921 0.003026 -0.000615 -In 0.018 2.93996 5.84753 0.003026 -0.000921 -0.000615 -In 2.92243 5.85478 11.69554 -0.00055 -0.003111 0.000563 -In 11.70459 5.85908 2.9135 -4.9e-5 5.0e-6 -0.005589 -In 5.85478 2.92243 11.69554 -0.003111 -0.00055 0.000563 -In 5.85908 11.70459 2.9135 5.0e-6 -4.9e-5 -0.005589 -In 2.91664 5.8384 5.84762 -0.001023 -0.001907 -0.002591 -In 5.8384 2.91664 5.84762 -0.001907 -0.001023 -0.002591 -In 5.83327 5.83327 2.91014 -0.000675 -0.000675 -0.002263 -In 2.92838 2.92838 8.7785 -0.002141 -0.002141 -0.005846 -In 2.92883 8.78171 2.95039 -0.000465 0.000151 -0.002481 -In 8.78171 2.92883 2.95039 0.000151 -0.000465 -0.002481 -In 2.92821 2.92821 2.90509 -0.00084 -0.00084 -0.003964 -P 8.78682 8.78682 10.6728 0.010094 0.010094 0.00645 -P 10.45571 10.45571 10.39797 0.002196 0.002196 0.008822 -P 10.32124 7.24231 7.14215 -0.002892 0.001734 0.001289 -P 7.24231 10.32124 7.14215 0.001734 -0.002892 0.001289 -P 7.11066 7.11066 10.39204 0.001988 0.001988 -0.006233 -P 1.47321 10.24066 7.27787 -0.000344 -0.000401 -0.003016 -P 1.4706 7.32706 10.22462 -0.001185 -0.000299 0.001621 -P 10.24066 1.47321 7.27787 -0.000401 -0.000344 -0.003016 -P 10.25872 7.30548 1.43881 2.9e-5 -0.000496 -0.002185 -P 7.32706 1.4706 10.22462 -0.000299 -0.001185 0.001621 -P 7.30548 10.25872 1.43881 -0.000496 2.9e-5 -0.002185 -P 10.25009 10.25009 4.33347 0.000137 0.000137 0.004074 -P 10.23687 4.38608 10.22467 0.001014 0.001255 0.003047 -P 4.38608 10.23687 10.22467 0.001255 0.001014 0.003047 -P 7.31439 7.31439 4.33344 -0.001118 -0.001118 0.003401 -P 7.32313 4.38321 7.27786 -0.000371 0.000999 -0.002967 -P 4.38321 7.32313 7.27786 0.000999 -0.000371 -0.002967 -P 1.47651 1.47651 10.23844 -0.00324 -0.00324 0.001281 -P 1.51334 10.26009 1.49678 -0.001345 0.001587 -0.001682 -P 10.26009 1.51334 1.49678 0.001587 -0.001345 -0.001682 -P 1.48215 7.2952 4.36928 0.000425 -0.001005 0.006095 -P 1.4567 4.39976 7.33035 0.001687 -0.001585 -0.001729 -P 7.2952 1.48215 4.36928 -0.001005 0.000425 0.006095 -P 4.39976 1.4567 7.33035 -0.001585 0.001687 -0.001729 -P 7.30422 4.3446 1.49575 -0.001272 0.002297 -0.0024 -P 4.3446 7.30422 1.49575 0.002297 -0.001272 -0.0024 -P 10.26875 4.37409 4.36955 0.0002 0.001491 0.00475 -P 4.37409 10.26875 4.36955 0.001491 0.0002 0.00475 -P 4.37944 4.37944 10.23888 0.000764 0.000764 0.002783 -P 1.47629 1.47629 4.38762 0.001955 0.001955 0.003458 -P 1.46285 4.39346 1.44972 0.000452 0.000787 -6.2e-5 -P 4.39346 1.46285 1.44972 0.000787 0.000452 -6.2e-5 -P 4.38006 4.38006 4.38727 -0.000303 -0.000303 0.005698 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22059573 stress="-1.22056 2.01635 0.10999 2.01635 -1.22056 0.10999 0.10999 0.10999 3.05376" pbc="T T T" -In 8.77742 8.77742 8.29254 -0.010454 -0.010454 -0.010911 -In 0.0563 0.0563 8.70652 -0.002939 -0.002939 0.002608 -In 0.07483 8.78898 0.03346 0.000773 -0.002064 0.005806 -In 8.78898 0.07483 0.03346 -0.002064 0.000773 0.005806 -In 0.04215 8.80551 5.76069 -0.001992 -0.001014 -0.000921 -In 11.692 5.87195 8.79157 -0.000718 0.000235 -0.001379 -In 8.80551 0.04215 5.76069 -0.001014 -0.001992 -0.000921 -In 8.77451 5.78461 0.03122 0.000747 0.004877 -0.000329 -In 5.87195 11.692 8.79157 0.000235 -0.000718 -0.001379 -In 5.78461 8.77451 0.03122 0.004877 0.000747 -0.000329 -In 8.75857 5.81398 5.76049 -0.000534 0.001215 -0.000986 -In 5.81398 8.75857 5.76049 0.001215 -0.000534 -0.000986 -In 5.79927 5.79927 8.70718 -0.001229 -0.001229 0.002968 -In 2.92847 8.78208 8.75345 7.4e-5 -0.001056 -0.001044 -In 8.78208 2.92847 8.75345 -0.001056 7.4e-5 -0.001044 -In 8.78241 8.78241 2.87293 -0.000793 -0.000793 -0.000593 -In 2.93398 0.00185 11.69509 0.001398 0.001058 0.001143 -In 0.00185 2.93398 11.69509 0.001058 0.001398 0.001143 -In 0.02332 0.02332 2.90967 0.001348 0.001348 -0.001464 -In 2.93967 0.01818 5.84757 -0.000268 0.001961 -0.00091 -In 0.01818 2.93967 5.84757 0.001961 -0.000268 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11.69565 -0.000872 2.6e-5 0.001273 -In 5.85812 11.70462 2.91325 0.002349 -0.000881 0.00266 -In 2.91745 5.83766 5.84738 -0.003957 -0.000529 -0.002989 -In 5.83766 2.91745 5.84738 -0.000529 -0.003957 -0.002989 -In 5.83397 5.83397 2.90878 -0.001185 -0.001185 0.000876 -In 2.92769 2.92769 8.78053 -0.002199 -0.002199 -0.005997 -In 2.92875 8.78149 2.95166 -0.00014 3.7e-5 -0.003313 -In 8.78149 2.92875 2.95166 3.7e-5 -0.00014 -0.003313 -In 2.9282 2.9282 2.90424 -0.000785 -0.000785 -0.00237 -P 8.79234 8.79234 10.67843 0.02256 0.02256 -0.00444 -P 10.45554 10.45554 10.40059 0.008361 0.008361 0.019717 -P 10.32025 7.24276 7.14569 -0.002814 -0.001302 -0.003816 -P 7.24276 10.32025 7.14569 -0.001302 -0.002814 -0.003816 -P 7.11265 7.11265 10.38738 0.001786 0.001786 -0.011656 -P 1.47205 10.24091 7.27824 0.003288 -0.002135 -0.006639 -P 1.47159 7.32637 10.22317 0.000808 -0.000292 0.002891 -P 10.24091 1.47205 7.27824 -0.002135 0.003288 -0.006639 -P 10.25978 7.30461 1.43714 -0.001332 0.00079 0.004124 -P 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0.087337 -In 5.79442 5.79442 8.71217 0.039802 0.039802 -0.003615 -In 2.92803 8.78424 8.75912 0.001316 0.002955 -0.00703 -In 8.78424 2.92803 8.75912 0.002955 0.001316 -0.00703 -In 8.78114 8.78114 2.89195 -0.003162 -0.003162 -0.03294 -In 2.92978 0.00263 11.69946 0.025009 0.007314 -0.033161 -In 0.00263 2.92978 11.69946 0.007314 0.025009 -0.033161 -In 0.01824 0.01824 2.91915 0.011381 0.011381 0.012028 -In 2.93977 0.01585 5.83333 -0.004801 0.030798 0.084526 -In 0.01585 2.93977 5.83333 0.030798 -0.004801 0.084526 -In 2.9159 5.85436 11.69762 -0.013156 -0.014535 -0.03084 -In 11.70284 5.86219 2.91971 0.027624 0.019946 -0.044533 -In 5.85436 2.9159 11.69762 -0.014535 -0.013156 -0.03084 -In 5.86219 11.70284 2.91971 0.019946 0.027624 -0.044533 -In 2.91593 5.84242 5.84181 0.005231 -0.014462 0.054721 -In 5.84242 2.91593 5.84181 -0.014462 0.005231 0.054721 -In 5.8353 5.8353 2.9206 -0.015311 -0.015311 0.039093 -In 2.93362 2.93362 8.75262 0.02599 0.02599 0.031974 -In 2.93908 8.77847 2.93803 0.033273 0.009064 0.038977 -In 8.77847 2.93908 2.93803 0.009064 0.033273 0.038977 -In 2.9299 2.9299 2.90099 0.011531 0.011531 0.011827 -P 8.78089 8.78089 10.63678 -0.004186 -0.004186 -0.031979 -P 10.45979 10.45979 10.41054 -0.014527 -0.014527 -0.003531 -P 10.3243 7.23623 7.1109 0.021134 0.012294 0.051581 -P 7.23623 10.3243 7.1109 0.012294 0.021134 0.051581 -P 7.1008 7.1008 10.41021 0.043635 0.043635 -0.002488 -P 1.47771 10.2418 7.27367 -0.019397 0.008124 0.016268 -P 1.46358 7.33474 10.23157 -0.003481 -0.003481 0.016556 -P 10.2418 1.47771 7.27367 0.008124 -0.019397 0.016268 -P 10.25247 7.3078 1.45422 0.006813 0.010738 -0.057255 -P 7.33474 1.46358 10.23157 -0.003481 -0.003481 0.016556 -P 7.3078 10.25247 1.45422 0.010738 0.006813 -0.057255 -P 10.24859 10.24859 4.34273 0.017911 0.017911 -0.013643 -P 10.2302 4.39136 10.2358 0.013101 -0.013937 0.015894 -P 4.39136 10.2302 10.2358 -0.013937 0.013101 0.015894 -P 7.31232 7.31232 4.34191 -0.008374 -0.008374 -0.011208 -P 7.32499 4.3816 7.27961 -0.022265 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2218095 stress="-1.09847 1.93073 1.24587 1.93073 -1.09847 1.24587 1.24587 1.24587 2.17811" pbc="T T T" -In 8.72346 8.72346 8.34572 -0.123669 -0.123669 0.138961 -In 0.03987 0.03987 8.71052 -0.004401 -0.004401 -0.020916 -In 0.09496 8.77359 0.02071 0.058037 0.009666 0.080982 -In 8.77359 0.09496 0.02071 0.009666 0.058037 0.080982 -In 0.01913 8.80485 5.78298 0.022285 -0.022315 -0.061421 -In 0.00404 5.85552 8.7832 -0.024156 -0.003008 -0.003306 -In 8.80485 0.01913 5.78298 -0.022315 0.022285 -0.061421 -In 8.78474 5.79504 -0.00397 -0.020673 -0.012396 -0.004703 -In 5.85552 0.00404 8.7832 -0.003008 -0.024156 -0.003306 -In 5.79504 8.78474 -0.00397 -0.012396 -0.020673 -0.004703 -In 8.76048 5.831 5.78106 0.01235 -0.025228 -0.08904 -In 5.831 8.76048 5.78106 -0.025228 0.01235 -0.08904 -In 5.80165 5.80165 8.71308 -0.068734 -0.068734 -0.00671 -In 2.92971 8.78082 8.73446 0.019782 -0.001024 0.021451 -In 8.78082 2.92971 8.73446 -0.001024 0.019782 0.021451 -In 8.78457 8.78457 2.84229 -0.001126 -0.001126 0.079569 -In 2.92894 0.00021 11.69547 0.014067 -0.026471 -0.016976 -In 0.00021 2.92894 11.69547 -0.026471 0.014067 -0.016976 -In 0.01937 0.01937 2.90066 -0.00421 -0.00421 0.013489 -In 2.92636 0.02616 5.84964 0.031327 -0.048359 -0.012993 -In 0.02616 2.92636 5.84964 -0.048359 0.031327 -0.012993 -In 2.92937 5.85656 11.69674 0.009333 0.020113 0.006055 -In 11.70503 5.84809 2.91065 -0.007401 0.021244 0.088363 -In 5.85656 2.92937 11.69674 0.020113 0.009333 0.006055 -In 5.84809 11.70503 2.91065 0.021244 -0.007401 0.088363 -In 2.92594 5.8299 5.84496 -0.033383 0.013413 -0.006597 -In 5.8299 2.92594 5.84496 0.013413 -0.033383 -0.006597 -In 5.8413 5.8413 2.89456 -0.003367 -0.003367 0.030733 -In 2.92046 2.92046 8.80185 -0.003793 -0.003793 0.001627 -In 2.92791 8.77915 2.96502 0.002545 -0.000541 -0.008234 -In 8.77915 2.92791 2.96502 -0.000541 0.002545 -0.008234 -In 2.92811 2.92811 2.89535 -0.000135 -0.000135 0.012828 -P 8.85023 8.85023 10.73755 0.12089 0.12089 -0.144175 -P 10.45379 10.45379 10.42807 0.116239 0.116239 0.118059 -P 10.30981 7.24756 7.18291 0.003165 -0.023013 -0.048966 -P 7.24756 10.30981 7.18291 -0.023013 0.003165 -0.048966 -P 7.13353 7.13353 10.33835 -0.014358 -0.014358 -0.112903 -P 1.45987 10.24354 7.28206 0.042085 -0.02197 -0.045291 -P 1.48192 7.31917 10.20804 0.022412 -9.7e-5 0.016592 -P 10.24354 1.45987 7.28206 -0.02197 0.042085 -0.045291 -P 10.27094 7.29553 1.41961 -0.017016 0.014578 0.066025 -P 7.31917 1.48192 10.20804 -9.7e-5 0.022412 0.016592 -P 7.29553 10.27094 1.41961 0.014578 -0.017016 0.066025 -P 10.24751 10.24751 4.33278 -0.033418 -0.033418 -0.043803 -P 10.24733 4.3769 10.20616 -0.024415 -0.009578 0.040906 -P 4.3769 10.24733 10.20616 -0.009578 -0.024415 0.040906 -P 7.32102 7.32102 4.33063 0.017039 0.017039 -0.016801 -P 7.31457 4.39145 7.27455 0.016031 -0.034327 -0.000202 -P 4.39145 7.31457 7.27455 -0.034327 0.016031 -0.000202 -P 1.45517 1.45517 10.23969 0.033826 0.033826 0.029921 -P 1.51532 10.25331 1.49287 0.017364 -0.022606 0.069447 -P 10.25331 1.51532 1.49287 -0.022606 0.017364 0.069447 -P 1.47173 7.29509 4.39099 -0.017852 -0.029886 -0.071955 -P 1.47106 4.38211 7.32947 -0.011105 0.036278 -0.032857 -P 7.29509 1.47173 4.39099 -0.029886 -0.017852 -0.071955 -P 4.38211 1.47106 7.32947 0.036278 -0.011105 -0.032857 -P 7.32187 4.35424 1.48245 -0.010906 0.005219 0.005535 -P 4.35424 7.32187 1.48245 0.005219 -0.010906 0.005535 -P 10.26462 4.37411 4.39016 0.030918 0.020819 -0.030019 -P 4.37411 10.26462 4.39016 0.020819 0.030918 -0.030019 -P 4.38231 4.38231 10.23976 -0.061373 -0.061373 0.014885 -P 1.47631 1.47631 4.3766 -0.018601 -0.018601 -0.024151 -P 1.46477 4.39006 1.44062 -0.005363 0.025246 0.016906 -P 4.39006 1.46477 1.44062 0.025246 -0.005363 0.016906 -P 4.38083 4.38083 4.37227 0.034007 0.034007 -0.030015 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22246372 stress="-1.15141 1.91775 1.03177 1.91775 -1.15141 1.03177 1.03177 1.03177 2.39391" pbc="T T T" -In 8.73393 8.73393 8.3354 -0.100315 -0.100315 0.101115 -In 0.04305 0.04305 8.70974 -0.004134 -0.004134 -0.01758 -In 0.09106 8.77657 0.02318 0.045782 0.006593 0.065667 -In 8.77657 0.09106 0.02318 0.006593 0.045782 0.065667 -In 0.0236 8.80498 5.77865 0.017839 -0.017764 -0.050147 -In 0.00025 5.85871 8.78482 -0.019202 -0.002775 -0.0019 -In 8.80498 0.0236 5.77865 -0.017764 0.017839 -0.050147 -In 8.78275 5.79302 0.00286 -0.016421 -0.008682 -0.004445 -In 5.85871 0.00025 8.78482 -0.002775 -0.019202 -0.0019 -In 5.79302 8.78275 0.00286 -0.008682 -0.016421 -0.004445 -In 8.76011 5.8277 5.77707 0.010036 -0.020272 -0.072468 -In 5.8277 8.76011 5.77707 -0.020272 0.010036 -0.072468 -In 5.80119 5.80119 8.71194 -0.055055 -0.055055 -0.007592 -In 2.92947 8.78106 8.73814 0.016018 -0.001027 0.017495 -In 8.78106 2.92947 8.73814 -0.001027 0.016018 0.017495 -In 8.78415 8.78415 2.84823 -0.001012 -0.001012 0.064098 -In 2.92992 0.00053 11.6954 0.011812 -0.021599 -0.013095 -In 0.00053 2.92992 11.6954 -0.021599 0.011812 -0.013095 -In 0.02013 0.02013 2.90241 -0.003085 -0.003085 0.010406 -In 2.92895 0.02461 5.84923 0.025183 -0.038632 -0.010916 -In 0.02461 2.92895 5.84923 -0.038632 0.025183 -0.010916 -In 2.92806 5.85622 11.69652 0.007292 0.016224 0.005427 -In 11.70495 5.85018 2.91119 -0.006444 0.017701 0.070609 -In 5.85622 2.92806 11.69652 0.016224 0.007292 0.005427 -In 5.85018 11.70495 2.91119 0.017701 -0.006444 0.070609 -In 2.92417 5.83151 5.84546 -0.027175 0.010374 -0.005971 -In 5.83151 2.92417 5.84546 0.010374 -0.027175 -0.005971 -In 5.83978 5.83978 2.89752 -0.003033 -0.003033 0.024453 -In 2.92196 2.92196 8.79742 -0.00351 -0.00351 -0.000557 -In 2.92809 8.77964 2.96224 0.002046 -0.000506 -0.007078 -In 8.77964 2.92809 2.96224 -0.000506 0.002046 -0.007078 -In 2.92813 2.92813 2.8972 -0.000262 -0.000262 0.009596 -P 8.83819 8.83819 10.72526 0.106962 0.106962 -0.111487 -P 10.45416 10.45416 10.42235 0.086294 0.086294 0.100058 -P 10.31198 7.24656 7.17517 0.000934 -0.020216 -0.040751 -P 7.24656 10.31198 7.17517 -0.020216 0.000934 -0.040751 -P 7.12919 7.12919 10.34854 -0.008707 -0.008707 -0.086692 -P 1.4624 10.24299 7.28127 0.033813 -0.017639 -0.0371 -P 1.47978 7.32067 10.21118 0.017832 -0.000172 0.013669 -P 10.24299 1.4624 7.28127 -0.017639 0.033813 -0.0371 -P 10.26862 7.29741 1.42326 -0.01345 0.011557 0.053884 -P 7.32067 1.47978 10.21118 -0.000172 0.017832 0.013669 -P 7.29741 10.26862 1.42326 0.011557 -0.01345 0.053884 -P 10.248 10.248 4.33291 -0.027195 -0.027195 -0.03476 -P 10.24534 4.37865 10.20967 -0.019244 -0.007582 0.033419 -P 4.37865 10.24534 10.20967 -0.007582 -0.019244 0.033419 -P 7.31976 7.31976 4.33116 0.01373 0.01373 -0.012939 -P 7.31619 4.38988 7.27518 0.012821 -0.027704 -0.000504 -P 4.38988 7.31619 7.27518 -0.027704 0.012821 -0.000504 -P 1.45922 1.45922 10.23945 0.026075 0.026075 0.02474 -P 1.51495 10.25459 1.49361 0.014083 -0.017672 0.056088 -P 10.25459 1.51495 1.49361 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8.25345 0.005041 0.005041 0.013657 -In 0.06023 0.06023 8.71174 -0.023182 -0.023182 0.011746 -In 0.07412 8.79698 0.05529 -0.022098 -0.0141 -0.044183 -In 8.79698 0.07412 0.05529 -0.0141 -0.022098 -0.044183 -In 0.06038 8.80291 5.74651 -0.02941 0.013225 0.049609 -In 11.67726 5.884 8.79506 0.016891 -0.016205 0.000148 -In 8.80291 0.06038 5.74651 0.013225 -0.02941 0.049609 -In 8.76555 5.78198 0.05287 0.021755 0.023608 -0.045238 -In 5.884 11.67726 8.79506 -0.016205 0.016891 0.000148 -In 5.78198 8.76555 0.05287 0.023608 0.021755 -0.045238 -In 8.75708 5.79731 5.74909 -0.007222 0.034345 0.048988 -In 5.79731 8.75708 5.74909 0.034345 -0.007222 0.048988 -In 5.79662 5.79662 8.71209 0.025052 0.025052 0.01387 -In 2.92793 8.78425 8.75856 0.0006 0.003531 0.005315 -In 8.78425 2.92793 8.75856 0.003531 0.0006 0.005315 -In 8.781 8.781 2.88939 0.001155 0.001155 -0.015897 -In 2.93114 0.00298 11.69766 0.013716 0.012391 -0.024399 -In 0.00298 2.93114 11.69766 0.012391 0.013716 -0.024399 -In 0.01913 0.01913 2.91854 0.012121 0.012121 0.011299 -In 2.93929 0.01778 5.83815 0.001887 0.010689 0.040711 -In 0.01778 2.93929 5.83815 0.010689 0.001887 0.040711 -In 2.91506 5.85355 11.69614 -0.003063 -0.015472 -0.02716 -In 11.70439 5.86334 2.91646 0.008769 0.000442 -0.022228 -In 5.85355 2.91506 11.69614 -0.015472 -0.003063 -0.02716 -In 5.86334 11.70439 2.91646 0.000442 0.008769 -0.022228 -In 2.91569 5.84121 5.8441 0.004277 -0.008999 0.035718 -In 5.84121 2.91569 5.8441 -0.008999 0.004277 0.035718 -In 5.83419 5.83419 2.92148 -0.013517 -0.013517 0.015354 -In 2.93395 2.93395 8.75313 0.003903 0.003903 0.049024 -In 2.93908 8.77883 2.93892 0.001353 0.013312 0.022987 -In 8.77883 2.93908 2.93892 0.013312 0.001353 0.022987 -In 2.93027 2.93027 2.90097 0.004891 0.004891 0.011492 -P 8.78068 8.78068 10.63533 0.001873 0.001873 0.00559 -P 10.45894 10.45894 10.41036 -0.010498 -0.010498 -0.020385 -P 10.32529 7.23692 7.11368 0.005362 0.010417 0.050796 -P 7.23692 10.32529 7.11368 0.010417 0.005362 0.050796 -P 7.10312 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7.29668 1.49581 4.35585 -0.007001 -0.031482 0.027487 -P 4.40936 1.4454 7.32357 -0.004962 0.012297 0.027685 -P 7.28829 4.34479 1.50199 0.027471 -0.013341 -0.032669 -P 4.34479 7.28829 1.50199 -0.013341 0.027471 -0.032669 -P 10.27105 4.37165 4.36025 -0.009008 -0.005173 0.005053 -P 4.37165 10.27105 4.36025 -0.005173 -0.009008 0.005053 -P 4.37641 4.37641 10.24324 -0.019561 -0.019561 -0.04486 -P 1.47782 1.47782 4.38279 0.004282 0.004282 0.008949 -P 1.4584 4.39575 1.45478 0.009679 -0.014942 -0.023647 -P 4.39575 1.4584 1.45478 -0.014942 0.009679 -0.023647 -P 4.37967 4.37967 4.39114 -0.014463 -0.014463 -0.001125 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20973328 stress="-1.05966 2.06422 0.04894 2.06422 -1.05966 0.04894 0.04894 0.04894 3.34201" pbc="T T T" -In 8.78067 8.78067 8.2558 0.009413 0.009413 -0.022266 -In 0.05837 0.05837 8.71174 -0.016764 -0.016764 0.028187 -In 0.07193 8.7957 0.0521 -0.008966 -0.0052 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2.91401 5.85253 11.69428 0.009428 -0.016842 -0.022975 -In 11.70634 5.86479 2.91237 -0.014013 -0.023235 0.004944 -In 5.85253 2.91401 11.69428 -0.016842 0.009428 -0.022975 -In 5.86479 11.70634 2.91237 -0.023235 -0.014013 0.004944 -In 2.91539 5.83971 5.84698 0.003002 -0.002375 0.012547 -In 5.83971 2.91539 5.84698 -0.002375 0.003002 0.012547 -In 5.8328 5.8328 2.92259 -0.011731 -0.011731 -0.013724 -In 2.93437 2.93437 8.75378 -0.02338 -0.02338 0.070111 -In 2.93909 8.77928 2.94004 -0.036932 0.018247 0.003832 -In 8.77928 2.93909 2.94004 0.018247 -0.036932 0.003832 -In 2.93074 2.93074 2.90093 -0.003208 -0.003208 0.011044 -P 8.78043 8.78043 10.63352 0.009604 0.009604 0.053393 -P 10.45786 10.45786 10.41012 -0.005521 -0.005521 -0.041537 -P 10.32653 7.2378 7.11717 -0.014567 0.007937 0.049848 -P 7.2378 10.32653 7.11717 0.007937 -0.014567 0.049848 -P 7.10603 7.10603 10.40987 0.002334 0.002334 -0.05183 -P 1.47544 10.24276 7.27553 -0.00276 0.000292 0.031104 -P 1.46339 7.33422 10.23343 -0.006991 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0.027318 -0.003234 0.001824 -P 4.3445 7.28917 1.49684 -0.003234 0.027318 0.001824 -P 10.27101 4.37218 4.36208 -0.001052 0.01034 0.01713 -P 4.37218 10.27101 4.36208 0.01034 -0.001052 0.01713 -P 4.37522 4.37522 10.24135 0.004252 0.004252 -0.043177 -P 1.47889 1.47889 4.38426 -0.001657 -0.001657 0.009846 -P 1.45913 4.39427 1.45252 0.01036 -0.006257 -0.011287 -P 4.39427 1.45913 1.45252 -0.006257 0.01036 -0.011287 -P 4.37799 4.37799 4.3927 -0.00295 -0.00295 -0.001673 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21347777 stress="-1.04925 2.18152 0.04054 2.18152 -1.04925 0.04054 0.04054 0.04054 3.24649" pbc="T T T" -In 8.78131 8.78131 8.25501 0.006054 0.006054 0.034518 -In 0.05676 0.05676 8.71357 -0.005068 -0.005068 0.006698 -In 0.07074 8.795 0.04879 0.00157 -0.002669 -0.028483 -In 8.795 0.07074 0.04879 -0.002669 0.00157 -0.028483 -In 0.05607 8.80471 5.75412 -0.014461 0.008751 0.005958 -In 11.67989 5.88147 8.79479 0.014678 -0.010362 0.012345 -In 8.80471 0.05607 5.75412 0.008751 -0.014461 0.005958 -In 8.76878 5.78577 0.04602 0.004965 -0.006576 -0.016914 -In 5.88147 11.67989 8.79479 -0.010362 0.014678 0.012345 -In 5.78577 8.76878 0.04602 -0.006576 0.004965 -0.016914 -In 8.75603 5.80271 5.75691 0.006325 0.00343 0.002318 -In 5.80271 8.75603 5.75691 0.00343 0.006325 0.002318 -In 5.80063 5.80063 8.71425 -0.000884 -0.000884 0.004127 -In 2.92773 8.78455 8.75898 -0.001073 -0.004479 0.004225 -In 8.78455 2.92773 8.75898 -0.004479 -0.001073 0.004225 -In 8.78121 8.78121 2.88558 0.002736 0.002736 -0.001624 -In 2.93334 0.00476 11.69387 -0.003073 0.003774 -0.011452 -In 0.00476 2.93334 11.69387 0.003774 -0.003073 -0.011452 -In 0.02144 0.02144 2.9182 0.00998 0.00998 -0.01065 -In 2.93916 0.01997 5.84506 0.010462 -0.010576 -0.001676 -In 0.01997 2.93916 5.84506 -0.010576 0.010462 -0.001676 -In 2.91432 5.85115 11.69227 0.015532 -0.001751 -0.013739 -In 11.70598 5.86369 2.91154 -0.009085 -0.011767 0.006574 -In 5.85115 2.91432 11.69227 -0.001751 0.015532 -0.013739 -In 5.86369 11.70598 2.91154 -0.011767 -0.009085 0.006574 -In 2.9155 5.83913 5.8486 -0.004576 0.002047 0.003048 -In 5.83913 2.9155 5.8486 0.002047 -0.004576 0.003048 -In 5.83164 5.83164 2.92201 -0.006462 -0.006462 -0.025561 -In 2.93297 2.93297 8.75851 -0.015304 -0.015304 0.033282 -In 2.9367 8.78059 2.9406 -0.018262 0.0089 0.006515 -In 8.78059 2.9367 2.9406 0.0089 -0.018262 0.006515 -In 2.93066 2.93066 2.90164 -0.005501 -0.005501 0.005962 -P 8.78098 8.78098 10.63647 0.007039 0.007039 0.014677 -P 10.4572 10.4572 10.40737 -0.010688 -0.010688 -0.026286 -P 10.32594 7.23856 7.12139 0.001431 -0.004583 0.031788 -P 7.23856 10.32594 7.12139 -0.004583 0.001431 0.031788 -P 7.107 7.107 10.40646 0.011434 0.011434 -0.028295 -P 1.4749 10.24292 7.27784 9.1e-5 0.002288 0.017935 -P 1.46291 7.33355 10.23145 0.002651 -0.006774 -0.017243 -P 10.24292 1.4749 7.27784 0.002288 9.1e-5 0.017935 -P 10.25343 7.30945 1.44502 0.004306 -0.001561 -0.004505 -P 7.33355 1.46291 10.23145 -0.006774 0.002651 -0.017243 -P 7.30945 10.25343 1.44502 -0.001561 0.004306 -0.004505 -P 10.25016 10.25016 4.34212 0.00221 0.00221 -0.01236 -P 10.23262 4.39022 10.2352 0.002987 0.001704 -0.02607 -P 4.39022 10.23262 10.2352 0.001704 0.002987 -0.02607 -P 7.31207 7.31207 4.34118 -0.0011 -0.0011 -0.01044 -P 7.32203 4.38072 7.2814 0.000448 0.002284 0.012733 -P 4.38072 7.32203 7.2814 0.002284 0.000448 0.012733 -P 1.48466 1.48466 10.23337 -0.006164 -0.006164 -0.017075 -P 1.51478 10.26686 1.5007 0.004315 -0.016154 0.000314 -P 10.26686 1.51478 1.5007 -0.016154 0.004315 0.000314 -P 1.49059 7.29516 4.36204 -0.002297 0.013761 0.001468 -P 1.4477 4.40823 7.32766 0.009908 -0.011649 0.023843 -P 7.29516 1.49059 4.36204 0.013761 -0.002297 0.001468 -P 4.40823 1.4477 7.32766 -0.011649 0.009908 0.023843 -P 7.2912 4.34421 1.49551 0.018044 -0.005419 0.003681 -P 4.34421 7.2912 1.49551 -0.005419 0.018044 0.003681 -P 10.27093 4.373 4.3637 -0.003271 0.00302 0.007675 -P 4.373 10.27093 4.3637 0.00302 -0.003271 0.007675 -P 4.37516 4.37516 10.23802 0.007881 0.007881 -0.014336 -P 1.47908 1.47908 4.38532 -0.000243 -0.000243 0.011143 -P 1.46001 4.39345 1.45116 0.007558 -0.000929 -0.002905 -P 4.39345 1.46001 1.45116 -0.000929 0.007558 -0.002905 -P 4.37733 4.37733 4.39303 0.000196 0.000196 0.001356 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21479121 stress="-1.03471 2.29485 0.03237 2.29485 -1.03471 0.03237 0.03237 0.03237 3.15847" pbc="T T T" -In 8.78192 8.78192 8.25426 0.002822 0.002822 0.088459 -In 0.05521 0.05521 8.71533 0.00648 0.00648 -0.01428 -In 0.06958 8.79433 0.04562 0.011743 -0.000358 -0.020228 -In 8.79433 0.06958 0.04562 -0.000358 0.011743 -0.020228 -In 0.05397 8.806 5.75625 -0.005012 -0.00067 0.001369 -In 11.68137 5.88003 8.79623 0.010415 -0.002385 -0.005633 -In 8.806 0.05397 5.75625 -0.00067 -0.005012 0.001369 -In 8.77029 5.78638 0.04353 -0.00662 -0.008962 -0.012695 -In 5.88003 11.68137 8.79623 -0.002385 0.010415 -0.005633 -In 5.78638 8.77029 0.04353 -0.008962 -0.00662 -0.012695 -In 8.75682 5.80417 5.75869 -0.007347 0.000539 0.001884 -In 5.80417 8.75682 5.75869 0.000539 -0.007347 0.001884 -In 5.80182 5.80182 8.71642 -0.008786 -0.008786 -0.026203 -In 2.92767 8.78482 8.76006 -0.001778 -0.012904 -0.011406 -In 8.78482 2.92767 8.76006 -0.012904 -0.001778 -0.011406 -In 8.78156 8.78156 2.885 -0.000803 -0.000803 -0.007644 -In 2.9338 0.00606 11.69239 -0.006097 -0.010804 -0.008967 -In 0.00606 2.9338 11.69239 -0.010804 -0.006097 -0.008967 -In 0.02258 0.02258 2.91861 0.006669 0.006669 -0.030312 -In 2.93961 0.01976 5.8459 0.011173 -0.007256 0.009015 -In 0.01976 2.93961 5.8459 -0.007256 0.011173 0.009015 -In 2.91462 5.84983 11.69034 0.021362 0.012737 -0.004871 -In 11.70564 5.86263 2.91075 -0.004423 -0.000806 0.008171 -In 5.84983 2.91462 11.69034 0.012737 0.021362 -0.004871 -In 5.86263 11.70564 2.91075 -0.000806 -0.004423 0.008171 -In 2.9156 5.83857 5.85016 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1.47926 4.38633 0.001123 0.001123 0.012392 -P 1.46085 4.39265 1.44984 0.004895 0.004173 0.005158 -P 4.39265 1.46085 1.44984 0.004173 0.004895 0.005158 -P 4.37669 4.37669 4.39335 0.003234 0.003234 0.004288 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21617712 stress="-1.08302 2.19358 -0.00451 2.19358 -1.08302 -0.00451 -0.00451 -0.00451 3.26871" pbc="T T T" -In 8.78244 8.78244 8.26073 0.001205 0.001205 -0.009685 -In 0.05497 0.05497 8.71507 0.003313 0.003313 -0.015183 -In 0.06994 8.79398 0.04253 0.008632 -0.003067 -0.00386 -In 8.79398 0.06994 0.04253 -0.003067 0.008632 -0.00386 -In 0.05258 8.80657 5.75738 -0.00476 -0.000656 0.004993 -In 11.68289 5.87915 8.79649 0.010436 -0.006359 -0.00678 -In 8.80657 0.05258 5.75738 -0.000656 -0.00476 0.004993 -In 8.77051 5.78597 0.04136 -0.002225 -0.006586 -0.002235 -In 5.87915 11.68289 8.79649 -0.006359 0.010436 -0.00678 -In 5.78597 8.77051 0.04136 -0.006586 -0.002225 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0.000958 -0.020308 -In 2.93042 2.93042 8.76503 -0.001876 -0.001876 0.002602 -In 2.93326 8.78245 2.94211 -0.001182 -0.000389 0.005956 -In 8.78245 2.93326 2.94211 -0.000389 -0.001182 0.005956 -In 2.92995 2.92995 2.90272 -0.004199 -0.004199 0.003795 -P 8.78212 8.78212 10.63899 0.001726 0.001726 0.058634 -P 10.45502 10.45502 10.40255 -0.002035 -0.002035 -0.011358 -P 10.3264 7.23834 7.1285 -0.003769 0.003259 0.005912 -P 7.23834 10.3264 7.1285 0.003259 -0.003769 0.005912 -P 7.10997 7.10997 10.40117 0.004326 0.004326 -0.008696 -P 1.47436 10.24349 7.28153 0.003101 -0.002427 -0.0072 -P 1.46315 7.33226 10.22863 0.01419 -0.005492 0.003771 -P 10.24349 1.47436 7.28153 -0.002427 0.003101 -0.0072 -P 10.25428 7.30956 1.44245 0.003561 -0.005113 0.000678 -P 7.33226 1.46315 10.22863 -0.005492 0.01419 0.003771 -P 7.30956 10.25428 1.44245 -0.005113 0.003561 0.000678 -P 10.25081 10.25081 4.34005 0.004733 0.004733 -0.007002 -P 10.23353 4.39032 10.23085 0.00226 -0.009568 0.003176 -P 4.39032 10.23353 10.23085 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5.80167 8.7151 0.000149 0.000149 -0.013181 -In 2.92745 8.78365 8.75958 5.0e-5 -0.0026 -0.009595 -In 8.78365 2.92745 8.75958 -0.0026 5.0e-5 -0.009595 -In 8.78171 8.78171 2.88383 -0.002095 -0.002095 -0.006379 -In 2.93347 0.00577 11.69049 0.001406 -0.008318 0.009236 -In 0.00577 2.93347 11.69049 -0.008318 0.001406 0.009236 -In 0.02401 0.02401 2.91571 0.003755 0.003755 -0.010927 -In 2.94106 0.01886 5.84738 5.3e-5 -0.002412 0.0066 -In 0.01886 2.94106 5.84738 -0.002412 5.3e-5 0.0066 -In 2.91704 5.8503 11.68858 0.007333 0.011725 0.01462 -In 11.70495 5.86186 2.91108 0.005169 0.000744 0.004446 -In 5.8503 2.91704 11.68858 0.011725 0.007333 0.01462 -In 5.86186 11.70495 2.91108 0.000744 0.005169 0.004446 -In 2.91444 5.83886 5.85054 -0.002864 0.005304 0.001594 -In 5.83886 2.91444 5.85054 0.005304 -0.002864 0.001594 -In 5.82967 5.82967 2.91725 0.001879 0.001879 -0.01392 -In 2.93 2.93 8.76572 0.000264 0.000264 0.004033 -In 2.93287 8.78265 2.94244 -0.001241 -0.000622 0.004641 -In 8.78265 2.93287 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.00941855 stress="2.28226 2.28067 0.51647 2.28067 2.28226 0.51647 0.51647 0.51647 6.97991" pbc="T T T" -In 10.43555 10.43555 10.54874 0.023965 0.023965 0.00547 -In 10.43555 7.12573 7.01254 0.011658 -0.028438 -0.024283 -In 7.12573 10.43555 7.01254 -0.028438 0.011658 -0.024283 -In 7.12573 7.12573 10.54874 -0.022517 -0.022517 0.009985 -In 1.4571 10.21025 7.30982 -0.016193 0.040128 -0.044822 -In 1.4571 7.35102 10.25145 -0.010938 -0.049043 0.017516 -In 10.21025 1.4571 7.30982 0.040128 -0.016193 -0.044822 -In 10.24564 7.31564 1.48109 -0.002947 -0.009952 -0.058964 -In 7.35102 1.4571 10.25145 -0.049043 -0.010938 0.017516 -In 7.31564 10.24564 1.48109 -0.009952 -0.002947 -0.058964 -In 10.24564 10.24564 4.37267 0.017913 0.017913 0.142283 -In 10.21025 4.39666 10.25145 0.123387 -0.003143 0.103998 -In 4.39666 10.21025 10.25145 -0.003143 0.123387 0.103998 -In 7.31564 7.31564 4.37267 -0.024806 -0.024806 0.141366 -In 7.35102 4.39666 7.30982 -0.122423 -0.000126 -0.125259 -In 4.39666 7.35102 7.30982 -0.000126 -0.122423 -0.125259 -In 1.45551 1.45551 10.23264 -0.004558 -0.004558 0.03231 -In 1.55482 10.26365 1.56242 -0.089907 0.024207 -0.15479 -In 10.26365 1.55482 1.56242 0.024207 -0.089907 -0.15479 -In 1.55482 7.29763 4.29134 -0.35541 -0.311333 0.596265 -In 1.45551 4.39825 7.32864 -0.003776 -0.031422 -0.048073 -In 7.29763 1.55482 4.29134 -0.311333 -0.35541 0.596265 -In 4.39825 1.45551 7.32864 -0.031422 -0.003776 -0.048073 -In 7.29763 4.29894 1.56242 -0.372494 0.415185 -0.466567 -In 4.29894 7.29763 1.56242 0.415185 -0.372494 -0.466567 -In 10.26365 4.29894 4.29134 0.55941 0.562565 0.816927 -In 4.29894 10.26365 4.29134 0.562565 0.55941 0.816927 -In 4.39825 4.39825 10.23264 -0.018583 -0.018583 0.036842 -In 1.46022 1.46022 4.39082 0.21026 0.21026 0.21786 -In 1.46022 4.39353 1.46294 0.050046 0.007609 -0.064465 -In 4.39353 1.46022 1.46294 0.007609 0.050046 -0.064465 -In 4.39353 4.39353 4.39082 -0.15292 -0.15292 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10.25192 -0.00345 -0.000182 0.002114 -In 7.31169 10.24991 1.47768 0.003543 -0.004238 0.006036 -In 10.25013 10.25013 4.37975 -0.003332 -0.003332 -0.004647 -In 10.22294 4.39298 10.25242 0.00272 0.001003 0.001826 -In 4.39298 10.22294 10.25242 0.001003 0.00272 0.001826 -In 7.31224 7.31224 4.37855 0.003233 0.003233 -0.00156 -In 7.33772 4.39273 7.3137 -0.001892 0.002019 -0.003298 -In 4.39273 7.33772 7.3137 0.002019 -0.001892 -0.003298 -In 1.46073 1.46073 10.23107 0.003351 0.003351 -0.003062 -In 1.52399 10.2749 1.5161 -0.005053 0.000628 0.000327 -In 10.2749 1.52399 1.5161 0.000628 -0.005053 0.000327 -In 1.52355 7.28567 4.34709 -0.00443 0.00068 0.001125 -In 1.46224 4.39054 7.34114 0.000845 -0.00065 -0.001306 -In 7.28567 1.52355 4.34709 0.00068 -0.00443 0.001125 -In 4.39054 1.46224 7.34114 -0.00065 0.000845 -0.001306 -In 7.28513 4.33277 1.51222 0.001717 0.003994 0.000422 -In 4.33277 7.28513 1.51222 0.003994 0.001717 0.000422 -In 10.27926 4.33556 4.34897 -0.005314 0.000469 -0.002778 -In 4.33556 10.27926 4.34897 0.000469 -0.005314 -0.002778 -In 4.3914 4.3914 10.22856 0.001088 0.001088 0.000518 -In 1.47542 1.47542 4.41313 0.001935 0.001935 -0.006864 -In 1.47403 4.38041 1.44433 0.002511 -0.001464 0.011101 -In 4.38041 1.47403 1.44433 -0.001464 0.002511 0.011101 -In 4.37894 4.37894 4.41319 -0.001677 -0.001677 -0.006246 -P 8.78222 8.78222 9.81237 0.007074 0.007074 0.010325 -P 8.78456 8.78456 7.76021 0.006827 0.006827 -0.008352 -P 11.69997 11.69997 8.76868 0.005149 0.005149 -0.00254 -P 0.0993 8.77753 0.11372 -0.005101 0.002485 -0.004331 -P 8.77753 0.0993 0.11372 0.002485 -0.005101 -0.004331 -P 0.09731 8.78411 5.74696 -0.005246 -0.001335 0.001044 -P 11.70051 5.86134 8.79968 0.001464 -0.00131 -0.000302 -P 8.78411 0.09731 5.74696 -0.001335 -0.005246 0.001044 -P 8.78402 5.75703 0.11081 -0.000606 0.002194 0.001023 -P 5.86134 11.70051 8.79968 -0.00131 0.001464 -0.000302 -P 5.75703 8.78402 0.11081 0.002194 -0.000606 0.001023 -P 8.77673 5.75804 5.74825 -0.000675 0.002121 -0.001137 -P 5.75804 8.77673 5.74825 0.002121 -0.000675 -0.001137 -P 5.86059 5.86059 8.76748 -0.0017 -0.0017 0.001468 -P 2.92727 8.78131 8.78226 -0.001337 -0.000502 0.001251 -P 8.78131 2.92727 8.78226 -0.000502 -0.001337 0.001251 -P 8.78131 8.78131 2.9281 -0.000337 -0.000337 0.002407 -P 2.93131 0.00634 -0.01581 -0.00088 0.00139 0.002012 -P 0.00634 2.93131 -0.01581 0.00139 -0.00088 0.002012 -P 0.02242 0.02242 2.9419 -0.005024 -0.005024 0.001024 -P 2.92237 0.00853 5.87736 0.001791 0.002052 -0.006162 -P 0.00853 2.92237 5.87736 0.002052 0.001791 -0.006162 -P 2.92243 5.84713 11.6897 0.002654 -0.001041 0.00567 -P 0.02294 5.8342 2.91703 -0.002744 0.000388 0.002028 -P 5.84713 2.92243 11.6897 -0.001041 0.002654 0.00567 -P 5.8342 0.02294 2.91703 0.000388 -0.002744 0.002028 -P 2.93053 5.84449 5.87756 0.001462 0.001074 -0.008854 -P 5.84449 2.93053 5.87756 0.001074 0.001462 -0.008854 -P 5.83209 5.83209 2.94162 0.003065 0.003065 0.00061 -P 2.92571 2.92571 8.78656 0.001088 0.001088 -0.002363 -P 2.93135 8.78112 2.93259 -0.00443 0.002473 -0.001224 -P 8.78112 2.93135 2.93259 0.002473 -0.00443 -0.001224 -P 2.92717 2.92717 2.92721 0.000657 0.000657 0.006395 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29349361 stress="1.76873 0.00975 -0.01188 0.00975 1.76873 -0.01189 -0.01188 -0.01189 6.92532" pbc="T T T" -In 10.43928 10.43928 10.53283 -0.015796 -0.015796 -0.001735 -In 10.4366 7.12515 7.03856 -0.002754 0.002175 0.002796 -In 7.12515 10.4366 7.03856 0.002175 -0.002754 0.002796 -In 7.12584 7.12584 10.52727 -0.013158 -0.013158 -0.003386 -In 1.46025 10.22329 7.31384 -0.001809 0.002282 -0.002502 -In 1.46141 7.33977 10.25201 -0.003209 -0.004396 0.003427 -In 10.22329 1.46025 7.31384 0.002282 -0.001809 -0.002502 -In 10.25003 7.31153 1.47807 -0.004662 0.003666 0.0047 -In 7.33977 1.46141 10.25201 -0.004396 -0.003209 0.003427 -In 7.31153 10.25003 1.47807 0.003666 -0.004662 0.0047 -In 10.25021 10.25021 4.37963 -0.005098 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0.002473 0.002473 -0.007073 -In 1.4741 4.38035 1.44468 0.002205 -0.000947 0.0102 -In 4.38035 1.4741 1.44468 -0.000947 0.002205 0.0102 -In 4.37914 4.37914 4.41304 -0.002214 -0.002214 -0.005934 -P 8.78169 8.78169 9.81235 0.018431 0.018431 0.015576 -P 8.78486 8.78486 7.76047 0.007358 0.007358 -0.015277 -P 11.70012 11.70012 8.7683 0.006443 0.006443 -0.002844 -P 0.09899 8.77728 0.11364 -0.00466 0.003457 -0.006915 -P 8.77728 0.09899 0.11364 0.003457 -0.00466 -0.006915 -P 0.09719 8.78418 5.74718 -0.006213 -0.000831 0.001898 -P 11.70067 5.86113 8.79983 0.002067 -0.001492 0.00072 -P 8.78418 0.09719 5.74718 -0.000831 -0.006213 0.001898 -P 8.78417 5.75728 0.11078 -0.000331 0.000614 0.000409 -P 5.86113 11.70067 8.79983 -0.001492 0.002067 0.00072 -P 5.75728 8.78417 0.11078 0.000614 -0.000331 0.000409 -P 8.77655 5.75821 5.74826 0.001205 0.002221 0.000322 -P 5.75821 8.77655 5.74826 0.002221 0.001205 0.000322 -P 5.86032 5.86032 8.76701 0.00026 0.00026 0.005489 -P 2.92718 8.78138 8.78228 -0.000819 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-65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29368678 stress="1.79051 -0.0053 -0.00118 -0.0053 1.79051 -0.00118 -0.00118 -0.00118 6.86089" pbc="T T T" -In 10.43892 10.43892 10.53192 -0.002914 -0.002914 -0.006482 -In 10.43671 7.12504 7.03962 -0.003363 -0.001685 0.000939 -In 7.12504 10.43671 7.03962 -0.001685 -0.003363 0.000939 -In 7.12502 7.12502 10.52678 -0.005395 -0.005395 -0.003541 -In 1.46098 10.22347 7.31329 -0.004193 0.004151 -0.002732 -In 1.46201 7.33929 10.25243 -0.005062 -0.004399 0.005128 -In 10.22347 1.46098 7.31329 0.004151 -0.004193 -0.002732 -In 10.2499 7.31152 1.47915 -0.001555 0.003048 -0.00134 -In 7.33929 1.46201 10.25243 -0.004399 -0.005062 0.005128 -In 7.31152 10.2499 1.47915 0.003048 -0.001555 -0.00134 -In 10.24998 10.24998 4.37915 -0.005159 -0.005159 0.002683 -In 10.22288 4.39231 10.2526 0.004043 0.005086 0.004264 -In 4.39231 10.22288 10.2526 0.005086 0.004043 0.004264 -In 7.31192 7.31192 4.37804 0.005213 0.005213 0.003548 -In 7.33793 4.39207 7.31298 -0.004356 0.003183 -0.001402 -In 4.39207 7.33793 7.31298 0.003183 -0.004356 -0.001402 -In 1.46134 1.46134 10.23104 0.002461 0.002461 -0.001804 -In 1.52253 10.27452 1.51526 -0.004522 0.004479 -0.002789 -In 10.27452 1.52253 1.51526 0.004479 -0.004522 -0.002789 -In 1.52244 7.28673 4.34753 -0.002783 -0.001623 -0.002746 -In 1.46251 4.39069 7.3403 0.001168 -0.000201 -0.003776 -In 7.28673 1.52244 4.34753 -0.001623 -0.002783 -0.002746 -In 4.39069 1.46251 7.3403 -0.000201 0.001168 -0.003776 -In 7.28644 4.33368 1.51244 0.000483 6.3e-5 0.001796 -In 4.33368 7.28644 1.51244 6.3e-5 0.000483 0.001796 -In 10.27728 4.33566 4.3484 -0.000556 -0.00095 -0.001975 -In 4.33566 10.27728 4.3484 -0.00095 -0.000556 -0.001975 -In 4.39155 4.39155 10.22941 -0.001054 -0.001054 0.00027 -In 1.47528 1.47528 4.41258 -0.000772 -0.000772 -0.003621 -In 1.47439 4.38017 1.4461 -0.000527 0.000264 0.003945 -In 4.38017 1.47439 1.4461 0.000264 -0.000527 0.003945 -In 4.37933 4.37933 4.4123 0.000516 0.000516 -0.002918 -P 8.78209 8.78209 9.81348 0.00197 0.00197 -0.017393 -P 8.78599 8.78599 7.7598 0.008525 0.008525 0.017394 -P 11.70088 11.70088 8.76738 0.002464 0.002464 0.004343 -P 0.09806 8.77708 0.11297 -0.000733 0.001162 -0.003653 -P 8.77708 0.09806 0.11297 0.001162 -0.000733 -0.003653 -P 0.0965 8.78424 5.74772 -0.004175 0.000415 0.001147 -P 11.70114 5.86063 8.80015 0.002214 -0.001179 0.00051 -P 8.78424 0.0965 5.74772 0.000415 -0.004175 0.001147 -P 8.78442 5.75778 0.11077 -0.000137 0.000724 -0.002148 -P 5.86063 11.70114 8.80015 -0.001179 0.002214 0.00051 -P 5.75778 8.78442 0.11077 0.000724 -0.000137 -0.002148 -P 8.7763 5.7587 5.74832 0.003784 0.001824 0.002394 -P 5.7587 8.7763 5.74832 0.001824 0.003784 0.002394 -P 5.85984 5.85984 8.76655 0.00067 0.00067 0.003713 -P 2.92696 8.7814 8.78238 0.001739 -0.003034 -0.000343 -P 8.7814 2.92696 8.78238 -0.003034 0.001739 -0.000343 -P 8.78099 8.78099 2.9283 0.000825 0.000825 0.00488 -P 2.93168 0.00644 -0.01498 -0.005228 0.004849 0.000635 -P 0.00644 2.93168 -0.01498 0.004849 -0.005228 0.000635 -P 0.02188 0.02188 2.9421 -0.001749 -0.001749 -0.003022 -P 2.92296 0.00839 5.87593 0.002826 0.001437 -0.002545 -P 0.00839 2.92296 5.87593 0.001437 0.002826 -0.002545 -P 2.92293 5.84721 11.6916 0.002195 -0.002703 -0.000185 -P 0.02281 5.8338 2.91776 -0.004687 0.003215 0.003182 -P 5.84721 2.92293 11.6916 -0.002703 0.002195 -0.000185 -P 5.8338 0.02281 2.91776 0.003215 -0.004687 0.003182 -P 2.93057 5.84491 5.87588 -1.6e-5 -0.000173 -0.001685 -P 5.84491 2.93057 5.87588 -0.000173 -1.6e-5 -0.001685 -P 5.83257 5.83257 2.94133 0.000917 0.000917 -0.001407 -P 2.92616 2.92616 8.78578 0.00165 0.00165 0.001892 -P 2.92978 8.7815 2.93163 0.000665 -0.002986 0.002394 -P 8.7815 2.92978 2.93163 -0.002986 0.000665 0.002394 -P 2.92727 2.92727 2.92829 -0.00036 -0.00036 0.003431 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2936992 stress="1.80078 -0.00984 0.00195 -0.00984 1.80078 0.00195 0.00195 0.00195 6.8425" pbc="T T T" -In 10.4388 10.4388 10.53162 0.001487 0.001487 -0.008011 -In 10.43675 7.125 7.03997 -0.003656 -0.002881 -0.0 -In 7.125 10.43675 7.03997 -0.002881 -0.003656 -0.0 -In 7.12474 7.12474 10.52661 -0.002854 -0.002854 -0.003561 -In 1.46122 10.22353 7.31311 -0.005176 0.004726 -0.002666 -In 1.46221 7.33913 10.25257 -0.005801 -0.004324 0.005612 -In 10.22353 1.46122 7.31311 0.004726 -0.005176 -0.002666 -In 10.24986 7.31151 1.47952 -0.000478 0.002835 -0.003578 -In 7.33913 1.46221 10.25257 -0.004324 -0.005801 0.005612 -In 7.31151 10.24986 1.47952 0.002835 -0.000478 -0.003578 -In 10.2499 10.2499 4.37898 -0.00516 -0.00516 0.004876 -In 10.2229 4.3922 10.25267 0.004071 0.005434 0.004545 -In 4.3922 10.2229 10.25267 0.005434 0.004071 0.004545 -In 7.3119 7.3119 4.37793 0.005157 0.005157 0.004985 -In 7.33794 4.39197 7.31279 -0.004537 0.003059 -0.000759 -In 4.39197 7.33794 7.31279 0.003059 -0.004537 -0.000759 -In 1.46151 1.46151 10.23101 0.00198 0.00198 -0.001328 -In 1.52217 10.27447 1.51508 -0.004032 0.004876 -0.003644 -In 10.27447 1.52217 1.51508 0.004876 -0.004032 -0.003644 -In 1.52217 7.28695 4.34762 -0.002316 -0.001752 -0.003458 -In 1.46257 4.39072 7.3401 0.001358 6.0e-5 -0.004403 -In 7.28695 1.52217 4.34762 -0.001752 -0.002316 -0.003458 -In 4.39072 1.46257 7.3401 6.0e-5 0.001358 -0.004403 -In 7.28673 4.33391 1.51249 0.0002 -0.001244 0.002219 -In 4.33391 7.28673 1.51249 -0.001244 0.0002 0.002219 -In 10.27681 4.33568 4.34824 0.000813 -0.001291 -0.001338 -In 4.33568 10.27681 4.34824 -0.001291 0.000813 -0.001338 -In 4.39159 4.39159 10.2296 -0.001797 -0.001797 0.00033 -In 1.47527 1.47527 4.4124 -0.00185 -0.00185 -0.002333 -In 1.47448 4.38011 1.44658 -0.001516 0.000703 0.001509 -In 4.38011 1.47448 1.44658 0.000703 -0.001516 0.001509 -In 4.3794 4.3794 4.41206 0.001359 0.001359 -0.001715 -P 8.78223 8.78223 9.81386 -0.00343 -0.00343 -0.028046 -P 8.78636 8.78636 7.75958 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pbc="T T T" -In 10.38222 10.38222 10.4318 -0.006492 -0.006492 -0.006511 -In 10.34303 7.21904 7.18211 0.007641 -0.008764 -0.006146 -In 7.21904 10.34303 7.18211 -0.008764 0.007641 -0.006146 -In 7.18315 7.18315 10.43012 0.006894 0.006894 -0.002981 -In 1.44881 10.25814 7.34229 0.0041 -0.003208 0.001653 -In 1.46788 7.33316 10.25065 0.006571 -0.002315 0.002741 -In 10.25814 1.44881 7.34229 -0.003208 0.0041 0.001653 -In 10.2512 7.31219 1.51327 -0.002113 7.4e-5 0.008125 -In 7.33316 1.46788 10.25065 -0.002315 0.006571 0.002741 -In 7.31219 10.2512 1.51327 7.4e-5 -0.002113 0.008125 -In 10.25086 10.25086 4.39843 -0.000886 -0.000886 -0.000987 -In 10.23167 4.38646 10.25118 -0.000548 -0.004222 0.002125 -In 4.38646 10.23167 10.25118 -0.004222 -0.000548 0.002125 -In 7.31202 7.31202 4.39914 -0.000264 -0.000264 -0.002559 -In 7.30571 4.4041 7.34244 0.000731 0.000137 -6.6e-5 -In 4.4041 7.30571 7.34244 0.000137 0.000731 -6.6e-5 -In 1.5184 1.5184 10.25598 -0.00154 -0.00154 0.001485 -In 1.47916 10.2657 1.47948 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7.1819 -0.00661 0.003224 -0.003767 -In 7.18392 7.18392 10.42987 0.005781 0.005781 -0.001753 -In 1.44943 10.25775 7.34194 0.003909 -0.001549 0.006444 -In 1.46876 7.33196 10.25154 0.004847 0.001143 -0.00232 -In 10.25775 1.44943 7.34194 -0.001549 0.003909 0.006444 -In 10.25131 7.31202 1.51425 -0.002241 0.002086 0.008525 -In 7.33196 1.46876 10.25154 0.001143 0.004847 -0.00232 -In 7.31202 10.25131 1.51425 0.002086 -0.002241 0.008525 -In 10.25075 10.25075 4.39915 0.001596 0.001596 -0.0041 -In 10.23211 4.38627 10.25128 0.00084 -0.005414 0.002231 -In 4.38627 10.23211 10.25128 -0.005414 0.00084 0.002231 -In 7.31199 7.31199 4.39922 -0.001376 -0.001376 0.000814 -In 7.3061 4.40385 7.34225 -0.001055 0.002511 0.003944 -In 4.40385 7.3061 7.34225 0.002511 -0.001055 0.003944 -In 1.5174 1.5174 10.25622 0.000734 0.000734 -0.000477 -In 1.47818 10.26566 1.47832 0.001953 -0.003769 0.006319 -In 10.26566 1.47818 1.47832 -0.003769 0.001953 0.006319 -In 1.50735 7.31434 4.35928 0.003579 -0.001251 0.003067 -In 1.45788 4.39842 7.3131 0.006939 -0.002736 -0.002675 -In 7.31434 1.50735 4.35928 -0.001251 0.003579 0.003067 -In 4.39842 1.45788 7.3131 -0.002736 0.006939 -0.002675 -In 7.30003 4.37764 1.47957 0.00379 0.003174 0.005359 -In 4.37764 7.30003 1.47957 0.003174 0.00379 0.005359 -In 10.25141 4.34839 4.36124 0.004899 -0.002567 0.003729 -In 4.34839 10.25141 4.36124 -0.002567 0.004899 0.003729 -In 4.34297 4.34297 10.25952 -0.002 -0.002 -0.000799 -In 1.47261 1.47261 4.40664 0.002323 0.002323 -0.006713 -In 1.46255 4.39473 1.47045 0.004927 -0.009804 0.011246 -In 4.39473 1.46255 1.47045 -0.009804 0.004927 0.011246 -In 4.38334 4.38334 4.40707 -0.00169 -0.00169 -0.004811 -P 9.55109 9.55109 8.2682 -0.003049 -0.003049 0.001327 -P 8.01782 8.01782 8.26906 0.00566 0.00566 -0.007339 -P 0.07772 0.07772 8.82376 -0.005286 -0.005286 0.006173 -P 0.03021 8.76115 0.06448 -0.006452 -0.003159 0.000568 -P 8.76115 0.03021 0.06448 -0.003159 -0.006452 0.000568 -P 0.06397 8.78232 5.79903 0.003283 -0.000924 -0.004391 -P 11.7064 5.85697 8.80369 0.001974 -0.001364 0.005489 -P 8.78232 0.06397 5.79903 -0.000924 0.003283 -0.004391 -P 8.80301 5.82598 0.06363 -0.000978 0.006909 -0.001782 -P 5.85697 11.7064 8.80369 -0.001364 0.001974 0.005489 -P 5.82598 8.80301 0.06363 0.006909 -0.000978 -0.001782 -P 8.78064 5.79042 5.79868 -7.9e-5 -0.000928 -0.0019 -P 5.79042 8.78064 5.79868 -0.000928 -7.9e-5 -0.0019 -P 5.78047 5.78047 8.82302 0.004493 0.004493 -0.002852 -P 2.92721 8.78223 8.78191 -0.000733 6.2e-5 0.00327 -P 8.78223 2.92721 8.78191 6.2e-5 -0.000733 0.00327 -P 8.78121 8.78121 2.9522 0.002137 0.002137 0.002634 -P 2.93781 0.00908 0.00217 0.004712 0.001458 0.002721 -P 0.00908 2.93781 0.00217 0.001458 0.004712 0.002721 -P 0.01072 0.01072 2.93963 -0.004612 -0.004612 0.007017 -P 2.92212 11.70435 5.8632 -0.001062 -0.006803 -0.011338 -P 11.70435 2.92212 5.8632 -0.006803 -0.001062 -0.011338 -P 2.9181 5.84966 0.00294 0.001007 -0.005927 0.003593 -P 0.01486 5.84135 2.94505 0.002778 -0.001553 -0.004138 -P 5.84966 2.9181 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1.46997 7.33105 10.25209 -0.000958 0.00127 0.00252 -In 10.25726 1.45033 7.34224 0.001637 -0.000751 0.004653 -In 10.25119 7.31206 1.51589 -0.000521 0.001391 0.002916 -In 7.33105 1.46997 10.25209 0.00127 -0.000958 0.00252 -In 7.31206 10.25119 1.51589 0.001391 -0.000521 0.002916 -In 10.25081 10.25081 4.39938 0.001325 0.001325 0.001148 -In 10.23258 4.38559 10.25157 0.000996 0.000393 0.004467 -In 4.38559 10.23258 10.25157 0.000393 0.000996 0.004467 -In 7.31182 7.31182 4.39937 -2.7e-5 -2.7e-5 0.004265 -In 7.30633 4.40387 7.34245 -0.000772 0.003225 0.003327 -In 4.40387 7.30633 7.34245 0.003225 -0.000772 0.003327 -In 1.51662 1.51662 10.25639 -0.000496 -0.000496 0.001214 -In 1.47753 10.26527 1.47792 -0.002462 -0.002213 0.002593 -In 10.26527 1.47753 1.47792 -0.002213 -0.002462 0.002593 -In 1.50785 7.31468 4.35933 0.002787 -0.00167 -0.00028 -In 1.45862 4.39816 7.3125 0.001449 -0.002294 -0.003359 -In 7.31468 1.50785 4.35933 -0.00167 0.002787 -0.00028 -In 4.39816 1.45862 7.3125 -0.002294 0.001449 -0.003359 -In 7.30042 4.37846 1.47921 0.0009 0.004263 -0.000153 -In 4.37846 7.30042 1.47921 0.004263 0.0009 -0.000153 -In 10.25104 4.34797 4.36053 0.001231 -0.003664 0.000365 -In 4.34797 10.25104 4.36053 -0.003664 0.001231 0.000365 -In 4.34277 4.34277 10.25867 -0.001881 -0.001881 -0.001248 -In 1.47235 1.47235 4.40664 0.001118 0.001118 -0.005204 -In 1.46275 4.39429 1.47169 0.005173 -0.005864 0.007071 -In 4.39429 1.46275 1.47169 -0.005864 0.005173 0.007071 -In 4.38378 4.38378 4.40685 -0.000602 -0.000602 -0.004332 -P 9.55124 9.55124 8.26702 -0.003076 -0.003076 -0.007546 -P 8.0184 8.0184 8.26768 0.000947 0.000947 -0.00566 -P 0.07698 0.07698 8.82338 -0.001055 -0.001055 0.006241 -P 0.02946 8.75988 0.06431 -0.004858 0.004567 -0.002182 -P 8.75988 0.02946 0.06431 0.004567 -0.004858 -0.002182 -P 0.06445 8.78244 5.79884 0.001879 -0.001695 -0.00085 -P 11.7074 5.85638 8.80421 0.000206 -0.002535 0.001663 -P 8.78244 0.06445 5.79884 -0.001695 0.001879 -0.00085 -P 8.80376 5.82685 0.06362 -0.002124 0.003558 -0.003219 -P 5.85638 11.7074 8.80421 -0.002535 0.000206 0.001663 -P 5.82685 8.80376 0.06362 0.003558 -0.002124 -0.003219 -P 8.78079 5.7901 5.79853 -0.000329 -0.001576 -0.002568 -P 5.7901 8.78079 5.79853 -0.001576 -0.000329 -0.002568 -P 5.78091 5.78091 8.82272 0.003812 0.003812 0.003014 -P 2.92718 8.782 8.78269 0.002233 -0.000229 0.001253 -P 8.782 2.92718 8.78269 -0.000229 0.002233 0.001253 -P 8.78141 8.78141 2.95324 -0.000117 -0.000117 0.002546 -P 2.93808 0.00952 0.00312 -0.001132 -0.000174 -0.000268 -P 0.00952 2.93808 0.00312 -0.000174 -0.001132 -0.000268 -P 0.01018 0.01018 2.94014 -0.000958 -0.000958 0.000232 -P 2.92225 11.70378 5.86255 -0.001396 -0.003115 -0.006792 -P 11.70378 2.92225 5.86255 -0.003115 -0.001396 -0.006792 -P 2.91867 5.84868 0.00383 0.001489 -0.004144 0.00135 -P 0.01513 5.84128 2.94546 0.002623 -0.001548 -0.001221 -P 5.84868 2.91867 0.00383 -0.004144 0.001489 0.00135 -P 5.84128 0.01513 2.94546 -0.001548 0.002623 -0.001221 -P 2.9326 5.861 5.86118 0.007086 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0.001342 -In 4.39954 1.45707 7.31247 -0.003801 -0.002189 0.001469 -In 7.29896 4.3757 1.48371 -0.000622 0.002808 -0.012862 -In 4.3757 7.29896 1.48371 0.002808 -0.000622 -0.012862 -In 10.25431 4.35054 4.36331 0.003201 -0.01096 0.002721 -In 4.35054 10.25431 4.36331 -0.01096 0.003201 0.002721 -In 4.3441 4.3441 10.26318 -0.015326 -0.015326 -0.000524 -In 1.47402 1.47402 4.40298 -0.002263 -0.002263 0.013535 -In 1.46388 4.39135 1.46927 -0.003359 0.02049 0.001505 -In 4.39135 1.46388 1.46927 0.02049 -0.003359 0.001505 -In 4.3814 4.3814 4.40523 0.006034 0.006034 0.006698 -P 9.54974 9.54974 8.27417 -0.016971 -0.016971 -0.029965 -P 8.01622 8.01622 8.27406 0.024887 0.024887 -0.030855 -P 0.0799 0.0799 8.82745 -0.004921 -0.004921 -0.007536 -P 0.03086 8.76521 0.06631 0.003704 -0.010942 0.001946 -P 8.76521 0.03086 0.06631 -0.010942 0.003704 0.001946 -P 0.06314 8.78258 5.79769 0.003749 -0.004642 -0.002143 -P 11.703 5.85893 8.80344 0.01285 -0.008691 0.000622 -P 8.78258 0.06314 5.79769 -0.004642 0.003749 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7.29893 1.48373 0.002684 -0.000471 -0.012652 -In 10.25434 4.35055 4.3633 0.003116 -0.010905 0.002789 -In 4.35055 10.25434 4.3633 -0.010905 0.003116 0.002789 -In 4.34408 4.34408 10.26323 -0.015083 -0.015083 -0.000556 -In 1.47402 1.47402 4.40297 -0.002222 -0.002222 0.013482 -In 1.46388 4.39136 1.46926 -0.003348 0.020379 0.001571 -In 4.39136 1.46388 1.46926 0.020379 -0.003348 0.001571 -In 4.38141 4.38141 4.40522 0.005966 0.005966 0.006683 -P 9.54968 9.54968 8.27415 -0.015594 -0.015594 -0.029042 -P 8.01626 8.01626 8.27405 0.023592 0.023592 -0.030074 -P 0.07993 0.07993 8.82746 -0.005086 -0.005086 -0.007394 -P 0.03088 8.76522 0.06635 0.003632 -0.010973 0.001793 -P 8.76522 0.03088 0.06635 -0.010973 0.003632 0.001793 -P 0.06314 8.78259 5.79766 0.00376 -0.004718 -0.002088 -P 11.703 5.85892 8.80343 0.012687 -0.008556 0.000695 -P 8.78259 0.06314 5.79766 -0.004718 0.00376 -0.002088 -P 8.79948 5.82516 0.06443 0.004867 -0.003171 0.002586 -P 5.85892 11.703 8.80343 -0.008556 0.012687 0.000695 -P 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0.017126 -In 7.40606 10.20407 1.32586 -0.043815 0.040542 0.003229 -In 10.24724 10.24724 4.38382 0.038286 0.038286 -0.066531 -In 10.22346 4.38057 10.23579 0.200825 0.182542 0.205101 -In 4.38057 10.22346 10.23579 0.182542 0.200825 0.205101 -In 7.30833 7.30833 4.37061 0.086052 0.086052 -0.072819 -In 7.30113 4.34521 7.28124 0.150777 0.293385 0.158142 -In 4.34521 7.30113 7.28124 0.293385 0.150777 0.158142 -In 1.57639 1.57639 10.26639 -0.108183 -0.108183 -0.007385 -In 1.59885 10.29609 1.5808 -0.041163 -0.003565 -0.070283 -In 10.29609 1.59885 1.5808 -0.003565 -0.041163 -0.070283 -In 1.45969 7.32576 4.38983 -0.206308 -0.155173 -0.146227 -In 1.45597 4.41706 7.33274 -0.081018 0.094211 -0.112265 -In 7.32576 1.45969 4.38983 -0.155173 -0.206308 -0.146227 -In 4.41706 1.45597 7.33274 0.094211 -0.081018 -0.112265 -In 7.30921 4.34518 1.48178 -0.009415 0.261794 -0.029427 -In 4.34518 7.30921 1.48178 0.261794 -0.009415 -0.029427 -In 10.24127 4.36666 4.35401 0.517779 0.79058 0.189411 -In 4.36666 10.24127 4.35401 0.79058 0.517779 0.189411 -In 4.26265 4.26265 10.25884 0.906501 0.906501 0.94381 -In 1.47208 1.47208 4.37096 0.225664 0.225664 0.287802 -In 1.45341 4.41662 1.45601 0.216804 0.21623 0.262488 -In 4.41662 1.45341 1.45601 0.21623 0.216804 0.262488 -In 4.3846 4.3846 4.36579 0.138927 0.138927 0.293095 -P 8.98976 8.98976 10.37553 -0.101828 -0.101828 -0.043994 -P 8.31796 8.31796 8.47758 0.044953 0.044953 0.068931 -P 0.19155 0.19155 8.66359 -0.033859 -0.033859 0.036223 -P 0.17269 8.88628 0.09245 -0.01928 0.016076 -0.01179 -P 8.88628 0.17269 0.09245 0.016076 -0.01928 -0.01179 -P 0.00037 8.79643 5.86617 0.00949 -0.005394 0.004642 -P 11.70565 5.88286 8.81448 0.037458 -0.008097 0.011727 -P 8.79643 0.00037 5.86617 -0.005394 0.00949 0.004642 -P 8.72946 5.80278 11.69461 0.018464 0.031875 0.017201 -P 5.88286 11.70565 8.81448 -0.008097 0.037458 0.011727 -P 5.80278 8.72946 11.69461 0.031875 0.018464 0.017201 -P 8.76218 5.80216 5.804 0.038866 0.075458 0.064084 -P 5.80216 8.76218 5.804 0.075458 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4.39513 10.24689 0.002781 -0.001369 0.000177 -In 4.39513 10.24093 10.24689 -0.001369 0.002781 0.000177 -In 7.31835 7.31835 4.3541 -0.004568 -0.004568 -0.010163 -In 7.31208 4.35863 7.2755 -0.000676 0.010221 0.003364 -In 4.35863 7.31208 7.2755 0.010221 -0.000676 0.003364 -In 1.53568 1.53568 10.27554 -0.025747 -0.025747 0.003055 -In 1.58202 10.29461 1.5674 -0.004092 0.008764 0.014143 -In 10.29461 1.58202 1.5674 0.008764 -0.004092 0.014143 -In 1.4225 7.31669 4.37527 -0.001428 0.002725 -0.006241 -In 1.45098 4.42471 7.32765 -0.001665 -0.009701 0.003073 -In 7.31669 1.4225 4.37527 0.002725 -0.001428 -0.006241 -In 4.42471 1.45098 7.32765 -0.009701 -0.001665 0.003073 -In 7.31918 4.35995 1.48556 -0.002761 -0.007956 0.000918 -In 4.35995 7.31918 1.48556 -0.007956 -0.002761 0.000918 -In 10.2658 4.43645 4.35779 0.000165 0.008248 0.003934 -In 4.43645 10.2658 4.35779 0.008248 0.000165 0.003934 -In 4.31051 4.31051 10.28406 0.002745 0.002745 -0.025657 -In 1.49342 1.49342 4.40549 -0.001436 -0.001436 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0.000862 -0.013842 -0.001282 -In 1.52776 1.52776 10.27698 -0.017668 -0.017668 -0.006255 -In 1.57982 10.29498 1.56967 0.004503 0.00778 0.003324 -In 10.29498 1.57982 1.56967 0.00778 0.004503 0.003324 -In 1.421 7.3189 4.37327 -0.005021 -0.017248 0.00502 -In 1.45219 4.42253 7.32956 0.006001 -0.005115 0.006936 -In 7.3189 1.421 4.37327 -0.017248 -0.005021 0.00502 -In 4.42253 1.45219 7.32956 -0.005115 0.006001 0.006936 -In 7.32081 4.35736 1.48729 -0.009341 -0.004586 0.001772 -In 4.35736 7.32081 1.48729 -0.004586 -0.009341 0.001772 -In 10.26389 4.44012 4.35861 -0.002448 -0.00229 -0.001457 -In 4.44012 10.26389 4.35861 -0.00229 -0.002448 -0.001457 -In 4.31229 4.31229 10.27952 0.00117 0.00117 -0.012651 -In 1.49415 1.49415 4.41259 0.001322 0.001322 0.004194 -In 1.46437 4.43097 1.48209 -0.005952 -0.010261 -0.008445 -In 4.43097 1.46437 1.48209 -0.010261 -0.005952 -0.008445 -In 4.38726 4.38726 4.38856 -0.000635 -0.000635 -0.006421 -P 8.97903 8.97903 10.38427 0.002092 0.002092 0.009986 -P 8.33203 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10.6758 10.42441 0.022819 0.022819 -0.021417 -In 10.26319 7.25829 7.2496 -0.003275 0.004364 0.002471 -In 7.25829 10.26319 7.2496 0.004364 -0.003275 0.002471 -In 7.02149 7.02149 10.27731 -0.009754 -0.009754 0.016046 -In 1.52268 10.23997 7.26748 0.004972 -0.004844 0.007005 -In 1.47964 7.36449 10.25413 0.005766 0.000772 -0.004249 -In 10.23997 1.52268 7.26748 -0.004844 0.004972 0.007005 -In 10.20569 7.40909 1.33074 0.001477 -0.006417 -0.003513 -In 7.36449 1.47964 10.25413 0.000772 0.005766 -0.004249 -In 7.40909 10.20569 1.33074 -0.006417 0.001477 -0.003513 -In 10.25301 10.25301 4.37138 -0.004235 -0.004235 -0.000961 -In 10.24171 4.39484 10.24616 -0.003778 -0.006585 -0.002711 -In 4.39484 10.24171 10.24616 -0.006585 -0.003778 -0.002711 -In 7.31725 7.31725 4.34967 -0.00352 -0.00352 -0.005041 -In 7.31201 4.35987 7.27341 -0.009259 -0.002127 -0.003333 -In 4.35987 7.31201 7.27341 -0.002127 -0.009259 -0.003333 -In 1.52419 1.52419 10.2772 -0.011692 -0.011692 -0.006534 -In 1.57904 10.29597 1.57052 0.010363 -0.004792 0.003925 -In 10.29597 1.57904 1.57052 -0.004792 0.010363 0.003925 -In 1.41991 7.31878 4.37299 0.003896 -0.014329 0.001486 -In 1.4524 4.42145 7.33036 0.015762 -0.001707 0.009632 -In 7.31878 1.41991 4.37299 -0.014329 0.003896 0.001486 -In 4.42145 1.4524 7.33036 -0.001707 0.015762 0.009632 -In 7.32077 4.35631 1.48765 -0.005176 -0.004339 0.008219 -In 4.35631 7.32077 1.48765 -0.004339 -0.005176 0.008219 -In 10.2629 4.44085 4.35862 0.003876 0.006022 0.002943 -In 4.44085 10.2629 4.35862 0.006022 0.003876 0.002943 -In 4.31234 4.31234 10.27676 0.014533 0.014533 0.004953 -In 1.4941 1.4941 4.4154 0.009135 0.009135 -0.003167 -In 1.46507 4.43061 1.48114 -0.005916 -0.010367 -0.006714 -In 4.43061 1.46507 1.48114 -0.010367 -0.005916 -0.006714 -In 4.38767 4.38767 4.38904 -0.002075 -0.002075 -0.008908 -P 8.97866 8.97866 10.38454 -0.00617 -0.00617 0.024189 -P 8.33202 8.33202 8.47771 -0.014056 -0.014056 -0.013275 -P 0.15735 0.15735 8.65074 -0.015453 -0.015453 0.014068 -P 0.1638 8.8779 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4.42063 7.33163 0.008347 0.001997 0.006384 -In 7.31757 1.41951 4.37292 -0.008652 0.006805 -0.001301 -In 4.42063 1.45378 7.33163 0.001997 0.008347 0.006384 -In 7.32034 4.3553 1.48853 -0.001117 -0.00491 0.00261 -In 4.3553 7.32034 1.48853 -0.00491 -0.001117 0.00261 -In 10.26256 4.4418 4.35886 0.009042 0.008891 0.00038 -In 4.4418 10.26256 4.35886 0.008891 0.009042 0.00038 -In 4.31352 4.31352 10.27536 0.001973 0.001973 0.001492 -In 1.49479 1.49479 4.41696 0.010858 0.010858 -0.001551 -In 1.46505 4.42956 1.48 0.004991 -0.008002 -0.002625 -In 4.42956 1.46505 1.48 -0.008002 0.004991 -0.002625 -In 4.38777 4.38777 4.38865 7.2e-5 7.2e-5 0.001501 -P 8.97794 8.97794 10.38661 0.001053 0.001053 -1.8e-5 -P 8.33091 8.33091 8.47755 -0.005107 -0.005107 0.012479 -P 0.15512 0.15512 8.65014 -0.002796 -0.002796 -0.008431 -P 0.16566 8.87725 0.08674 0.002323 0.004045 1.9e-5 -P 8.87725 0.16566 0.08674 0.004045 0.002323 1.9e-5 -P -0.00648 8.79833 5.85634 0.003855 -0.00219 0.000205 -P 0.00015 5.88858 8.80871 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0.005497 0.002719 0.000705 -In 10.23942 1.52438 7.26701 -0.002115 0.000855 0.005579 -In 10.20546 7.40843 1.32943 0.004302 -0.001999 -0.004993 -In 7.3639 1.48148 10.25371 0.002719 0.005497 0.000705 -In 7.40843 10.20546 1.32943 -0.001999 0.004302 -0.004993 -In 10.25381 10.25381 4.36995 -0.00233 -0.00233 -0.000544 -In 10.24129 4.39394 10.24551 0.003924 -0.001604 0.001605 -In 4.39394 10.24129 10.24551 -0.001604 0.003924 0.001605 -In 7.31641 7.31641 4.34785 0.007137 0.007137 0.00071 -In 7.31048 4.36002 7.27262 0.008343 0.004279 -0.002554 -In 4.36002 7.31048 7.27262 0.004279 0.008343 -0.002554 -In 1.51978 1.51978 10.2767 -0.000539 -0.000539 -0.000685 -In 1.57947 10.29633 1.57169 0.011065 -0.005806 0.00324 -In 10.29633 1.57947 1.57169 -0.005806 0.011065 0.00324 -In 1.41937 7.31712 4.3729 0.007795 -0.006912 -0.002318 -In 1.45429 4.42033 7.3321 0.005867 0.003196 0.005471 -In 7.31712 1.41937 4.3729 -0.006912 0.007795 -0.002318 -In 4.42033 1.45429 7.3321 0.003196 0.005867 0.005471 -In 7.32018 4.35492 1.48885 0.000193 -0.005515 0.000903 -In 4.35492 7.32018 1.48885 -0.005515 0.000193 0.000903 -In 10.26244 4.44215 4.35895 0.010786 0.010452 -0.000414 -In 4.44215 10.26244 4.35895 0.010452 0.010786 -0.000414 -In 4.31395 4.31395 10.27485 -0.00216 -0.00216 -0.000275 -In 1.49504 1.49504 4.41754 0.01171 0.01171 -0.000499 -In 1.46505 4.42918 1.47958 0.009006 -0.007355 -0.001332 -In 4.42918 1.46505 1.47958 -0.007355 0.009006 -0.001332 -In 4.38781 4.38781 4.3885 0.000893 0.000893 0.005171 -P 8.97768 8.97768 10.38738 0.003685 0.003685 -0.008848 -P 8.3305 8.3305 8.47749 -0.001811 -0.001811 0.021879 -P 0.1543 0.1543 8.64992 0.001888 0.001888 -0.01672 -P 0.16635 8.87701 0.08682 -0.001497 0.007073 -0.001658 -P 8.87701 0.16635 0.08682 0.007073 -0.001497 -0.001658 -P -0.00602 8.79865 5.8559 0.000375 -0.00469 0.002248 -P 0.00054 5.88858 8.80902 -0.001049 -0.000543 0.001735 -P 8.79865 -0.00602 5.8559 -0.00469 0.000375 0.002248 -P 8.73898 5.80528 11.70355 -0.000952 -0.000406 -0.002464 -P 5.88858 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8.77189 2.9982 0.005041 -0.003043 0.006615 -P 8.77189 2.95598 2.9982 -0.003043 0.005041 0.006615 -P 2.93576 2.93576 2.91327 0.002509 0.002509 -0.005286 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65873692 stress="1.67565 6.73071 2.27941 6.73071 1.67565 2.27941 2.27941 2.27941 -1.81097" pbc="T T T" -In 10.67493 10.67493 10.42554 0.014316 0.014316 -0.009051 -In 10.26462 7.26048 7.25038 -0.001401 0.002968 0.005248 -In 7.26048 10.26462 7.25038 0.002968 -0.001401 0.005248 -In 7.01943 7.01943 10.28256 -0.003118 -0.003118 -0.003656 -In 1.5254 10.23887 7.26741 -0.001925 0.001736 -0.004925 -In 1.48311 7.3639 10.25357 -0.00156 0.000981 0.00369 -In 10.23887 1.5254 7.26741 0.001736 -0.001925 -0.004925 -In 10.20585 7.40785 1.32815 0.004318 0.000507 -0.00716 -In 7.3639 1.48311 10.25357 0.000981 -0.00156 0.00369 -In 7.40785 10.20585 1.32815 0.000507 0.004318 -0.00716 -In 10.25397 10.25397 4.36911 -0.001498 -0.001498 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4.34658 0.003231 0.003231 -0.001114 -In 7.31125 4.36147 7.27114 0.001121 0.004853 -0.004424 -In 4.36147 7.31125 7.27114 0.004853 0.001121 -0.004424 -In 1.5158 1.5158 10.27571 -0.000415 -0.000415 -0.002781 -In 1.58212 10.29574 1.57326 -0.000122 -0.000587 0.004093 -In 10.29574 1.58212 1.57326 -0.000587 -0.000122 0.004093 -In 1.42009 7.31359 4.37274 -0.002899 -0.006444 0.002874 -In 1.45626 4.42025 7.33469 -0.006096 0.003029 0.001341 -In 7.31359 1.42009 4.37274 -0.006444 -0.002899 0.002874 -In 4.42025 1.45626 7.33469 0.003029 -0.006096 0.001341 -In 7.31935 4.35263 1.48952 -0.003726 0.001994 0.000636 -In 4.35263 7.31935 1.48952 0.001994 -0.003726 0.000636 -In 10.26448 4.44484 4.35884 0.000123 -0.00322 -4.7e-5 -In 4.44484 10.26448 4.35884 -0.00322 0.000123 -4.7e-5 -In 4.31354 4.31354 10.27266 -0.00287 -0.00287 0.004025 -In 1.49802 1.49802 4.41918 -0.003821 -0.003821 -0.002026 -In 1.46677 4.42613 1.47805 -0.005865 -0.002363 -0.003059 -In 4.42613 1.46677 1.47805 -0.002363 -0.005865 -0.003059 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2.96022 0.02053 0.00903 -0.003891 -0.003146 0.000693 -P 0.02053 2.96022 0.00903 -0.003146 -0.003891 0.000693 -P 0.03762 0.03762 2.96579 0.001386 0.001386 7.9e-5 -P 2.98403 0.01166 5.83127 -0.000638 0.002772 0.001272 -P 0.01166 2.98403 5.83127 0.002772 -0.000638 0.001272 -P 2.92078 5.86128 11.70459 0.002038 0.004303 -0.000665 -P 11.66285 5.91635 2.8515 0.002858 0.000982 -0.001777 -P 5.86128 2.92078 11.70459 0.004303 0.002038 -0.000665 -P 5.91635 11.66285 2.8515 0.000982 0.002858 -0.001777 -P 2.89297 5.8502 5.82312 0.000816 0.002738 0.004213 -P 5.8502 2.89297 5.82312 0.002738 0.000816 0.004213 -P 5.8431 5.8431 2.91575 0.004214 0.004214 -0.001972 -P 2.91445 2.91445 8.75353 -0.001577 -0.001577 -0.003105 -P 2.9563 8.77107 3.00011 0.00642 0.00176 0.003422 -P 8.77107 2.9563 3.00011 0.00176 0.00642 0.003422 -P 2.93641 2.93641 2.91269 0.001213 0.001213 0.003476 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65902206 stress="1.6367 6.73964 2.24253 6.73964 1.6367 2.24253 2.24253 2.24253 -1.7751" pbc="T T T" -In 10.67521 10.67521 10.42573 -0.017071 -0.017071 0.010484 -In 10.26471 7.26171 7.25133 -0.002877 0.000911 0.004072 -In 7.26171 10.26471 7.25133 0.000911 -0.002877 0.004072 -In 7.01857 7.01857 10.28359 -0.004943 -0.004943 0.001649 -In 1.52587 10.23871 7.26711 -0.002241 -0.00068 -0.00627 -In 1.48404 7.36401 10.2539 -0.005212 -0.00014 0.001155 -In 10.23871 1.52587 7.26711 -0.00068 -0.002241 -0.00627 -In 10.20662 7.40751 1.32642 -9.9e-5 0.001457 -0.004427 -In 7.36401 1.48404 10.2539 -0.00014 -0.005212 0.001155 -In 7.40751 10.20662 1.32642 0.001457 -9.9e-5 -0.004427 -In 10.2539 10.2539 4.36853 -0.001169 -0.001169 -0.000779 -In 10.24186 4.39326 10.245 -0.002232 0.005241 -0.00308 -In 4.39326 10.24186 10.245 0.005241 -0.002232 -0.00308 -In 7.31797 7.31797 4.34647 0.002212 0.002212 -0.001921 -In 7.31143 4.36174 7.27091 -0.000164 0.004624 -0.004688 -In 4.36174 7.31143 7.27091 0.004624 -0.000164 -0.004688 -In 1.51534 1.51534 10.27552 -0.000243 -0.000243 -0.002372 -In 1.58246 10.29571 1.57343 -0.000829 -0.001345 0.005427 -In 10.29571 1.58246 1.57343 -0.001345 -0.000829 0.005427 -In 1.42012 7.31305 4.37278 -0.003012 -0.005546 0.002691 -In 1.45634 4.4203 7.335 -0.00569 0.003054 0.001604 -In 7.31305 1.42012 4.37278 -0.005546 -0.003012 0.002691 -In 4.4203 1.45634 7.335 0.003054 -0.00569 0.001604 -In 7.31919 4.35236 1.4895 -0.00386 0.002701 0.002348 -In 4.35236 7.31919 1.4895 0.002701 -0.00386 0.002348 -In 10.26479 4.44507 4.35876 -0.001155 -0.003148 0.000894 -In 4.44507 10.26479 4.35876 -0.003148 -0.001155 0.000894 -In 4.31323 4.31323 10.27233 0.000346 0.000346 0.006711 -In 1.49835 1.49835 4.41934 -0.005069 -0.005069 -0.002368 -In 1.46698 4.42571 1.4779 -0.007847 -0.001761 -0.004152 -In 4.42571 1.46698 1.4779 -0.001761 -0.007847 -0.004152 -In 4.38809 4.38809 4.38946 0.000878 0.000878 -0.005837 -P 8.97575 8.97575 10.38883 0.015535 0.015535 0.023959 -P 8.32887 8.32887 8.48162 -0.002169 -0.002169 -0.019597 -P 0.15077 0.15077 8.64765 0.001074 0.001074 -0.004726 -P 0.16861 8.87768 0.08699 0.001402 0.003914 -0.001458 -P 8.87768 0.16861 0.08699 0.003914 0.001402 -0.001458 -P -0.00473 8.7979 5.85494 -0.002325 -0.002326 -0.002053 -P 0.00117 5.88885 8.80991 -0.001174 0.006762 0.000147 -P 8.7979 -0.00473 5.85494 -0.002326 -0.002325 -0.002053 -P 8.73834 5.80309 11.70352 0.000536 -0.00445 0.003867 -P 5.88885 0.00117 8.80991 0.006762 -0.001174 0.000147 -P 5.80309 8.73834 11.70352 -0.00445 0.000536 0.003867 -P 8.76265 5.83695 5.81042 0.008107 0.004831 -0.002899 -P 5.83695 8.76265 5.81042 0.004831 0.008107 -0.002899 -P 5.67711 5.67711 8.68594 -0.004389 -0.004389 -0.002399 -P 2.9477 8.78802 8.76033 0.000198 0.002337 0.001323 -P 8.78802 2.9477 8.76033 0.002337 0.000198 0.001323 -P 8.79175 8.79175 2.89909 0.00415 0.00415 -0.003609 -P 2.96005 0.0204 0.0088 -0.003477 -0.002202 0.001612 -P 0.0204 2.96005 0.0088 -0.002202 -0.003477 0.001612 -P 0.0378 0.0378 2.96583 0.001669 0.001669 0.00065 -P 2.9843 0.01184 5.83145 -0.001919 0.002315 0.000752 -P 0.01184 2.9843 5.83145 0.002315 -0.001919 0.000752 -P 2.9207 5.8611 11.70462 0.002912 0.003822 -0.00208 -P 11.66297 5.91615 2.85107 0.003424 0.001465 -0.001184 -P 5.8611 2.9207 11.70462 0.003822 0.002912 -0.00208 -P 5.91615 11.66297 2.85107 0.001465 0.003424 -0.001184 -P 2.89314 5.84983 5.82319 -2.3e-5 0.005217 0.005666 -P 5.84983 2.89314 5.82319 0.005217 -2.3e-5 0.005666 -P 5.84306 5.84306 2.91589 0.005123 0.005123 -0.002722 -P 2.91432 2.91432 8.75391 -0.003956 -0.003956 -0.006252 -P 2.95645 8.77091 3.00055 0.005544 0.002246 0.002418 -P 8.77091 2.95645 3.00055 0.002246 0.005544 0.002418 -P 2.93656 2.93656 2.91253 0.000736 0.000736 0.005758 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.60558942 stress="1.6374 6.64252 2.70733 6.64252 1.6374 2.70733 2.70733 2.70733 -1.67407" pbc="T T T" -In 10.68901 10.68901 10.41223 -0.051168 -0.051168 0.022459 -In 10.25765 7.24314 7.24624 0.005881 0.032275 0.002122 -In 7.24314 10.25765 7.24624 0.032275 0.005881 0.002122 -In 6.99797 6.99797 10.26407 0.08237 0.08237 0.023771 -In 1.52524 10.24405 7.28301 -0.050023 0.024304 -0.031195 -In 1.48183 7.36883 10.25741 -0.04151 -0.005557 -0.004265 -In 10.24405 1.52524 7.28301 0.024304 -0.050023 -0.031195 -In 10.20603 7.40395 1.32602 0.026495 0.000685 0.026361 -In 7.36883 1.48183 10.25741 -0.005557 -0.04151 -0.004265 -In 7.40395 10.20603 1.32602 0.000685 0.026495 0.026361 -In 10.24909 10.24909 4.38061 0.00086 0.00086 -0.009914 -In 10.23314 4.38938 10.24568 0.058879 0.04427 0.034432 -In 4.38938 10.23314 10.24568 0.04427 0.058879 0.034432 -In 7.31248 7.31248 4.3671 0.043693 0.043693 -0.051652 -In 7.3084 4.35937 7.28887 0.017367 0.041518 -0.01344 -In 4.35937 7.3084 7.28887 0.041518 0.017367 -0.01344 -In 1.57117 1.57117 10.26604 -0.13479 -0.13479 0.047893 -In 1.59686 10.29592 1.57741 -0.058731 0.024348 -0.067975 -In 10.29592 1.59686 1.57741 0.024348 -0.058731 -0.067975 -In 1.44974 7.31827 4.38278 -0.158048 -0.072774 -0.036876 -In 1.45206 4.4216 7.32732 -0.072079 0.050553 -0.061582 -In 7.31827 1.44974 4.38278 -0.072774 -0.158048 -0.036876 -In 4.4216 1.45206 7.32732 0.050553 -0.072079 -0.061582 -In 7.30875 4.35781 1.48036 0.003838 0.073257 -0.022739 -In 4.35781 7.30875 1.48036 0.073257 0.003838 -0.022739 -In 10.26625 4.4048 4.36315 0.088569 0.181545 -0.048798 -In 4.4048 10.26625 4.36315 0.181545 0.088569 -0.048798 -In 4.30638 4.30638 10.30437 -0.021304 -0.021304 -0.167858 -In 1.48296 1.48296 4.38485 0.050054 0.050054 0.090934 -In 1.46387 4.42705 1.46867 0.010975 0.028657 0.103872 -In 4.42705 1.46387 1.46867 0.028657 0.010975 0.103872 -In 4.3913 4.3913 4.37993 -0.007888 -0.007888 0.070287 -P 8.98485 8.98485 10.37341 0.030201 0.030201 0.062362 -P 8.32013 8.32013 8.4809 0.007401 0.007401 -0.04034 -P 0.18992 0.18992 8.66534 -0.072587 -0.072587 -0.017478 -P 0.17176 8.88706 0.09188 -0.041266 -0.03353 -0.028942 -P 8.88706 0.17176 0.09188 -0.03353 -0.041266 -0.028942 -P 0.00083 8.79617 5.86639 -0.010993 -0.023497 -0.022176 -P 11.70746 5.88247 8.81505 0.006373 0.02248 -0.020719 -P 8.79617 0.00083 5.86639 -0.023497 -0.010993 -0.022176 -P 8.73035 5.80432 11.69544 0.008589 0.047126 0.004406 -P 5.88247 11.70746 8.81505 0.02248 0.006373 -0.020719 -P 5.80432 8.73035 11.69544 0.047126 0.008589 0.004406 -P 8.76406 5.8058 5.80709 -0.02282 0.099674 0.023268 -P 5.8058 8.76406 5.80709 0.099674 -0.02282 0.023268 -P 5.64813 5.64813 8.69062 0.090992 0.090992 -0.02697 -P 2.94869 8.78895 8.76626 -0.046187 -0.017387 -0.014274 -P 8.78895 2.94869 8.76626 -0.017387 -0.046187 -0.014274 -P 8.78893 8.78893 2.90219 -0.027227 -0.027227 0.035236 -P 2.96373 0.02725 0.00237 -0.019388 -0.018059 -0.002808 -P 0.02725 2.96373 0.00237 -0.018059 -0.019388 -0.002808 -P 0.02742 0.02742 2.9537 -0.039805 -0.039805 -0.00398 -P 2.95966 0.021 5.82572 0.054684 -0.014943 0.057367 -P 0.021 2.95966 5.82572 -0.014943 0.054684 0.057367 -P 2.92516 5.86083 11.69864 -0.112562 0.043718 0.069066 -P 11.66585 5.90944 2.86141 0.010041 0.040474 0.059339 -P 5.86083 2.92516 11.69864 0.043718 -0.112562 0.069066 -P 5.90944 11.66585 2.86141 0.040474 0.010041 0.059339 -P 2.91016 5.85025 5.83783 -0.074887 -0.021865 -0.099612 -P 5.85025 2.91016 5.83783 -0.021865 -0.074887 -0.099612 -P 5.8459 5.8459 2.91365 0.004121 0.004121 0.019221 -P 2.94184 2.94184 8.7156 -0.005577 -0.005577 0.17231 -P 2.97238 8.76005 2.98296 -0.102265 0.020063 0.04449 -P 8.76005 2.97238 2.98296 0.020063 -0.102265 0.04449 -P 2.93664 2.93664 2.9174 0.002387 0.002387 -0.124926 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65917954 stress="1.64157 6.75512 2.25811 6.75512 1.64157 2.25811 2.25811 2.25811 -1.86645" pbc="T T T" -In 10.67398 10.67398 10.4267 0.003452 0.003452 -0.001443 -In 10.26454 7.26253 7.25225 0.000954 0.002076 0.001323 -In 7.26253 10.26454 7.25225 0.002076 0.000954 0.001323 -In 7.01764 7.01764 10.28436 0.000665 0.000665 0.001068 -In 1.52597 10.23855 7.2664 -0.001915 -0.002798 -0.003218 -In 1.48419 7.36407 10.25421 -0.00199 0.001857 -0.001993 -In 10.23855 1.52597 7.2664 -0.002798 -0.001915 -0.003218 -In 10.20709 7.40742 1.325 -0.001658 0.001324 -0.00131 -In 7.36407 1.48419 10.25421 0.001857 -0.00199 -0.001993 -In 7.40742 10.20709 1.325 0.001324 -0.001658 -0.00131 -In 10.25376 10.25376 4.36811 0.00042 0.00042 -0.000492 -In 10.24188 4.39368 10.24453 -0.001815 0.002021 -0.001804 -In 4.39368 10.24188 10.24453 0.002021 -0.001815 -0.001804 -In 7.31887 7.31887 4.34601 0.001512 0.001512 -0.003137 -In 7.31191 4.36282 7.26991 0.001304 0.003063 -0.001394 -In 4.36282 7.31191 7.26991 0.003063 0.001304 -0.001394 -In 1.5141 1.5141 10.27482 -0.000614 -0.000614 -0.000434 -In 1.5833 10.29552 1.57432 -0.00126 -0.003138 0.007441 -In 10.29552 1.5833 1.57432 -0.003138 -0.00126 0.007441 -In 1.41996 7.31113 4.37313 0.000413 0.001589 0.000153 -In 1.45609 4.42068 7.33595 -0.002002 0.002189 0.000884 -In 7.31113 1.41996 4.37313 0.001589 0.000413 0.000153 -In 4.42068 1.45609 7.33595 0.002189 -0.002002 0.000884 -In 7.31845 4.35187 1.48962 -0.000664 0.002229 0.006888 -In 4.35187 7.31845 1.48962 0.002229 -0.000664 0.006888 -In 10.26552 4.44543 4.35864 0.000694 -0.000514 0.002943 -In 4.44543 10.26552 4.35864 -0.000514 0.000694 0.002943 -In 4.31244 4.31244 10.27198 0.005358 0.005358 0.00688 -In 1.49882 1.49882 4.41958 -0.004239 -0.004239 -0.001195 -In 1.46688 4.42443 1.47713 -0.00631 0.000565 -0.005103 -In 4.42443 1.46688 1.47713 0.000565 -0.00631 -0.005103 -In 4.38822 4.38822 4.38937 0.002537 0.002537 -0.00499 -P 8.9759 8.9759 10.39138 -0.015061 -0.015061 -0.012891 -P 8.32832 8.32832 8.48105 0.00608 0.00608 0.025814 -P 0.14957 0.14957 8.64735 -0.00266 -0.00266 -0.002117 -P 0.16937 8.8782 0.087 0.003525 0.001072 0.002391 -P 8.8782 0.16937 0.087 0.001072 0.003525 0.002391 -P -0.00473 8.79719 5.85456 -0.002108 0.000791 -0.003182 -P 0.00105 5.88961 8.80996 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0.000623 -0.00251 -P 5.91574 11.66358 2.84983 0.001457 0.000235 0.000475 -P 2.89361 5.84929 5.82385 -0.00099 0.006183 0.005182 -P 5.84929 2.89361 5.82385 0.006183 -0.00099 0.005182 -P 5.84337 5.84337 2.91603 0.005166 0.005166 -0.000685 -P 2.91363 2.91363 8.75442 -0.005069 -0.005069 -0.009177 -P 2.95731 8.77066 3.00191 -0.002615 -0.002644 -0.000604 -P 8.77066 2.95731 3.00191 -0.002644 -0.002615 -0.000604 -P 2.93703 2.93703 2.91259 -0.00232 -0.00232 0.004591 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65917902 stress="1.64117 6.75418 2.2574 6.75418 1.64117 2.2574 2.2574 2.2574 -1.86572" pbc="T T T" -In 10.67398 10.67398 10.4267 0.003619 0.003619 -0.001604 -In 10.26454 7.26254 7.25225 0.000986 0.001954 0.001143 -In 7.26254 10.26454 7.25225 0.001954 0.000986 0.001143 -In 7.01764 7.01764 10.28436 0.000827 0.000827 0.000934 -In 1.52597 10.23855 7.2664 -0.001935 -0.00278 -0.003126 -In 1.48419 7.36407 10.25421 -0.002038 0.001849 -0.002065 -In 10.23855 1.52597 7.2664 -0.00278 -0.001935 -0.003126 -In 10.20709 7.40742 1.32499 -0.001738 0.001326 -0.001087 -In 7.36407 1.48419 10.25421 0.001849 -0.002038 -0.002065 -In 7.40742 10.20709 1.32499 0.001326 -0.001738 -0.001087 -In 10.25376 10.25376 4.36811 0.000428 0.000428 -0.000412 -In 10.24188 4.39368 10.24453 -0.001805 0.001951 -0.00173 -In 4.39368 10.24188 10.24453 0.001951 -0.001805 -0.00173 -In 7.31888 7.31888 4.34601 0.001387 0.001387 -0.003073 -In 7.31191 4.36282 7.26991 0.001264 0.00292 -0.00126 -In 4.36282 7.31191 7.26991 0.00292 0.001264 -0.00126 -In 1.51409 1.51409 10.27482 -0.000431 -0.000431 -0.000336 -In 1.5833 10.29551 1.57432 -0.001373 -0.003133 0.007353 -In 10.29551 1.5833 1.57432 -0.003133 -0.001373 0.007353 -In 1.41995 7.31112 4.37313 0.000436 0.001876 8.4e-5 -In 1.45609 4.42068 7.33595 -0.00197 0.002128 0.000742 -In 7.31112 1.41995 4.37313 0.001876 0.000436 8.4e-5 -In 4.42068 1.45609 7.33595 0.002128 -0.00197 0.000742 -In 7.31845 4.35187 1.48963 -0.000535 0.002287 0.006892 -In 4.35187 7.31845 1.48963 0.002287 -0.000535 0.006892 -In 10.26553 4.44543 4.35864 0.000612 -0.000572 0.002955 -In 4.44543 10.26553 4.35864 -0.000572 0.000612 0.002955 -In 4.31244 4.31244 10.27198 0.005515 0.005515 0.006916 -In 1.49882 1.49882 4.41958 -0.004349 -0.004349 -0.001258 -In 1.46688 4.42443 1.47713 -0.006288 0.000738 -0.004979 -In 4.42443 1.46688 1.47713 0.000738 -0.006288 -0.004979 -In 4.38822 4.38822 4.38937 0.002476 0.002476 -0.004986 -P 8.9759 8.9759 10.39139 -0.015033 -0.015033 -0.012875 -P 8.32832 8.32832 8.48105 0.006106 0.006106 0.025723 -P 0.14956 0.14956 8.64735 -0.002593 -0.002593 -0.002104 -P 0.16937 8.8782 0.087 0.003451 0.000977 0.002383 -P 8.8782 0.16937 0.087 0.000977 0.003451 0.002383 -P -0.00473 8.79718 5.85455 -0.002117 0.000796 -0.003134 -P 0.00105 5.88962 8.80996 -0.000132 0.005443 0.003489 -P 8.79718 -0.00473 5.85455 0.000796 -0.002117 -0.003134 -P 8.73829 5.80185 11.70412 -0.001939 0.001685 -0.000616 -P 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5.84928 2.89361 5.82385 0.006197 -0.001019 0.005121 -P 5.84337 5.84337 2.91603 0.005117 0.005117 -0.000724 -P 2.91363 2.91363 8.75442 -0.00504 -0.00504 -0.009168 -P 2.95731 8.77066 3.00192 -0.002643 -0.002632 -0.000694 -P 8.77066 2.95731 3.00192 -0.002632 -0.002643 -0.000694 -P 2.93703 2.93703 2.91259 -0.002359 -0.002359 0.004559 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65930689 stress="1.62739 6.74479 2.2892 6.74479 1.62739 2.2892 2.2892 2.2892 -1.84973" pbc="T T T" -In 10.67335 10.67335 10.4273 0.001561 0.001561 -0.003019 -In 10.26449 7.26332 7.25303 0.000606 0.003283 -0.001763 -In 7.26332 10.26449 7.25303 0.003283 0.000606 -0.001763 -In 7.01701 7.01701 10.28501 -0.003084 -0.003084 -0.000681 -In 1.52589 10.2382 7.26562 -0.001772 -0.002185 -0.000299 -In 1.48413 7.36427 10.25426 0.00341 0.004576 -0.001775 -In 10.2382 1.52589 7.26562 -0.002185 -0.001772 -0.000299 -In 10.2073 7.40746 1.32384 -0.000581 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10.45701 -0.007937 -0.007937 0.000581 -In 10.31959 7.18841 7.16271 0.015893 -0.002188 -0.003232 -In 7.18841 10.31959 7.16271 -0.002188 0.015893 -0.003232 -In 7.22883 7.22883 10.37746 0.000211 0.000211 0.021301 -In 1.44723 10.27213 7.3513 0.006007 -0.000374 -0.006672 -In 1.47137 7.35028 10.23732 0.007433 -0.009507 0.007943 -In 10.27213 1.44723 7.3513 -0.000374 0.006007 -0.006672 -In 10.26135 7.3256 1.50047 0.002077 -0.004887 0.012963 -In 7.35028 1.47137 10.23732 -0.009507 0.007433 0.007943 -In 7.3256 10.26135 1.50047 -0.004887 0.002077 0.012963 -In 10.25722 10.25722 4.40129 -0.001748 -0.001748 0.002626 -In 10.24676 4.39461 10.24543 0.004969 -0.003055 0.004925 -In 4.39461 10.24676 10.24543 -0.003055 0.004969 0.004925 -In 7.31727 7.31727 4.37505 -0.001485 -0.001485 0.007769 -In 7.3154 4.4002 7.32283 0.004717 0.001594 -0.004747 -In 4.4002 7.3154 7.32283 0.001594 0.004717 -0.004747 -In 1.56575 1.56575 10.26384 -0.003306 -0.003306 0.004908 -In 1.49571 10.28183 1.48304 -0.007158 0.001006 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7.35036 0.004053 -0.00099 -0.000692 -In 1.47304 7.3479 10.23845 0.006346 -0.001623 0.002707 -In 10.2717 1.44894 7.35036 -0.00099 0.004053 -0.000692 -In 10.26172 7.3247 1.50324 -0.001382 0.000113 0.008589 -In 7.3479 1.47304 10.23845 -0.001623 0.006346 0.002707 -In 7.3247 10.26172 1.50324 0.000113 -0.001382 0.008589 -In 10.25702 10.25702 4.40204 -0.001306 -0.001306 -0.001756 -In 10.24833 4.39388 10.24608 -0.001825 -0.00357 0.002105 -In 4.39388 10.24833 10.24608 -0.00357 -0.001825 0.002105 -In 7.31677 7.31677 4.37707 -0.001136 -0.001136 0.000982 -In 7.31663 4.40044 7.32242 0.000285 0.002462 -0.001554 -In 4.40044 7.31663 7.32242 0.002462 0.000285 -0.001554 -In 1.56404 1.56404 10.26375 4.0e-6 4.0e-6 -0.001739 -In 1.49299 10.28174 1.47986 -0.003215 -0.000206 -0.001635 -In 10.28174 1.49299 1.47986 -0.000206 -0.003215 -0.001635 -In 1.50326 7.33427 4.36324 0.00628 -0.002101 -0.002654 -In 1.46681 4.40438 7.306 0.003324 0.002535 -0.008183 -In 7.33427 1.50326 4.36324 -0.002101 0.00628 -0.002654 -In 4.40438 1.46681 7.306 0.002535 0.003324 -0.008183 -In 7.31771 4.39218 1.46006 -0.002157 0.001416 0.003992 -In 4.39218 7.31771 1.46006 0.001416 -0.002157 0.003992 -In 10.27048 4.34488 4.34164 -0.000644 0.003221 -0.002755 -In 4.34488 10.27048 4.34164 0.003221 -0.000644 -0.002755 -In 4.38691 4.38691 10.24357 0.000334 0.000334 -0.003681 -In 1.48375 1.48375 4.40289 -0.002215 -0.002215 -0.005167 -In 1.48199 4.41522 1.4651 0.002076 -0.006529 0.003384 -In 4.41522 1.48199 1.4651 -0.006529 0.002076 0.003384 -In 4.39471 4.39471 4.39381 0.000314 0.000314 -0.001541 -P 9.67001 9.67001 8.25674 -0.00926 -0.00926 -0.004404 -P 8.14261 8.14261 8.26713 -0.012952 -0.012952 -0.000883 -P 0.12646 0.12646 8.83934 -0.002656 -0.002656 -0.002643 -P 0.05046 8.77563 0.06691 -0.006676 -0.004944 -0.000901 -P 8.77563 0.05046 0.06691 -0.004944 -0.006676 -0.000901 -P 0.05151 8.78602 5.82056 0.005572 0.003053 -0.005152 -P 0.00642 5.86493 8.79273 0.004566 -0.00218 0.002415 -P 8.78602 0.05151 5.82056 0.003053 0.005572 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2.93461 5.86557 5.84693 0.007119 0.003232 0.001107 -P 5.86557 2.93461 5.84693 0.003232 0.007119 0.001107 -P 5.8522 5.8522 2.917 0.002927 0.002927 0.003922 -P 2.96862 2.96862 8.74748 -0.002978 -0.002978 -0.007251 -P 2.93472 8.78861 2.89106 0.000369 -0.003015 -0.005045 -P 8.78861 2.93472 2.89106 -0.003015 0.000369 -0.005045 -P 2.93812 2.93812 2.92198 0.002151 0.002151 0.002762 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86657045 stress="-0.70014 2.85425 1.22082 2.85425 -0.70014 1.22082 1.22082 1.22082 1.28908" pbc="T T T" -In 10.42764 10.42764 10.45474 -0.007231 -0.007231 -0.021968 -In 10.32416 7.18919 7.16414 0.006533 -0.000654 -0.001779 -In 7.18919 10.32416 7.16414 -0.000654 0.006533 -0.001779 -In 7.22996 7.22996 10.38248 0.002869 0.002869 0.004884 -In 1.44958 10.27148 7.34988 0.003101 0.000292 0.00328 -In 1.47378 7.34706 10.23904 0.004781 0.001509 -0.001138 -In 10.27148 1.44958 7.34988 0.000292 0.003101 0.00328 -In 10.26176 7.3243 1.50427 -0.001439 0.003391 0.008666 -In 7.34706 1.47378 10.23904 0.001509 0.004781 -0.001138 -In 7.3243 10.26176 1.50427 0.003391 -0.001439 0.008666 -In 10.25675 10.25675 4.40225 0.001876 0.001876 -0.003079 -In 10.24856 4.39356 10.24629 0.000248 -0.003672 0.002942 -In 4.39356 10.24856 10.24629 -0.003672 0.000248 0.002942 -In 7.31652 7.31652 4.37753 0.000265 0.000265 0.003032 -In 7.31695 4.40053 7.32199 0.000408 0.003719 0.003642 -In 4.40053 7.31695 7.32199 0.003719 0.000408 0.003642 -In 1.56355 1.56355 10.26377 0.00084 0.00084 -0.003751 -In 1.49202 10.28192 1.47868 -0.000278 -0.004232 0.004229 -In 10.28192 1.49202 1.47868 -0.004232 -0.000278 0.004229 -In 1.50376 7.33437 4.36253 0.006935 -0.000189 0.001807 -In 1.46664 4.40445 7.30546 0.007627 -0.000577 -0.003512 -In 7.33437 1.50376 4.36253 -0.000189 0.006935 0.001807 -In 4.40445 1.46664 7.30546 -0.000577 0.007627 -0.003512 -In 7.31757 4.39225 1.45973 0.000295 0.000437 0.00825 -In 4.39225 7.31757 1.45973 0.000437 0.000295 0.00825 -In 10.26931 4.34521 4.34096 0.008816 -0.000979 0.004418 -In 4.34521 10.26931 4.34096 -0.000979 0.008816 0.004418 -In 4.38725 4.38725 10.24244 -0.003805 -0.003805 -9.6e-5 -In 1.48341 1.48341 4.40325 0.00115 0.00115 -0.007372 -In 1.48169 4.41558 1.46497 0.005562 -0.009284 0.009549 -In 4.41558 1.48169 1.46497 -0.009284 0.005562 0.009549 -In 4.39511 4.39511 4.39408 -0.001306 -0.001306 -0.001804 -P 9.66918 9.66918 8.25531 -0.010624 -0.010624 0.001262 -P 8.14149 8.14149 8.267 -0.011308 -0.011308 -0.003057 -P 0.12637 0.12637 8.83849 -0.006651 -0.006651 0.0019 -P 0.04996 8.77466 0.06664 -0.00789 -0.001887 -0.002036 -P 8.77466 0.04996 0.06664 -0.001887 -0.00789 -0.002036 -P 0.05215 8.78621 5.82021 0.006026 0.001232 -0.006987 -P 0.00715 5.86432 8.79289 0.001926 0.000676 0.004626 -P 8.78621 0.05215 5.82021 0.001232 0.006026 -0.006987 -P 8.81558 5.84857 0.0405 -0.00078 0.00192 0.003616 -P 5.86432 0.00715 8.79289 0.000676 0.001926 0.004626 -P 5.84857 8.81558 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10.25671 10.25671 4.40212 0.001823 0.001823 0.00088 -In 10.24877 4.39296 10.24673 1.5e-5 0.001016 0.003427 -In 4.39296 10.24877 10.24673 0.001016 1.5e-5 0.003427 -In 7.31635 7.31635 4.37817 0.001772 0.001772 0.004894 -In 7.31725 4.40095 7.32198 0.001192 0.005208 0.005732 -In 4.40095 7.31725 7.32198 0.005208 0.001192 0.005732 -In 1.56324 1.56324 10.26343 -0.001078 -0.001078 -0.003032 -In 1.49122 10.28167 1.47813 -0.003912 -0.003014 2.1e-5 -In 10.28167 1.49122 1.47813 -0.003014 -0.003912 2.1e-5 -In 1.5048 7.33443 4.36214 0.004161 -0.001737 -0.000569 -In 1.46723 4.40445 7.3047 0.001632 0.000144 -0.004524 -In 7.33443 1.5048 4.36214 -0.001737 0.004161 -0.000569 -In 4.40445 1.46723 7.3047 0.000144 0.001632 -0.004524 -In 7.31748 4.39235 1.46025 -0.002098 0.002522 0.002156 -In 4.39235 7.31748 1.46025 0.002522 -0.002098 0.002156 -In 10.26921 4.34539 4.34083 0.000815 -0.001682 -0.001225 -In 4.34539 10.26921 4.34083 -0.001682 0.000815 -0.001225 -In 4.38717 4.38717 10.24153 -0.002322 -0.002322 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2.93851 2.92259 -0.000169 -0.000169 0.006942 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86723839 stress="-0.74297 2.77522 1.14249 2.77522 -0.74297 1.14249 1.14249 1.14249 1.31508" pbc="T T T" -In 10.42439 10.42439 10.44871 -0.003689 -0.003689 0.024406 -In 10.32832 7.18909 7.16384 0.001881 0.010866 0.007239 -In 7.18909 10.32832 7.16384 0.010866 0.001881 0.007239 -In 7.23124 7.23124 10.38617 0.000335 0.000335 0.002493 -In 1.45148 10.27113 7.3497 -0.001704 0.004543 -0.002121 -In 1.47623 7.34583 10.23991 -0.00618 -0.000793 0.010636 -In 10.27113 1.45148 7.3497 0.004543 -0.001704 -0.002121 -In 10.26153 7.3243 1.50813 0.002735 -0.000755 -0.004878 -In 7.34583 1.47623 10.23991 -0.000793 -0.00618 0.010636 -In 7.3243 10.26153 1.50813 -0.000755 0.002735 -0.004878 -In 10.25666 10.25666 4.40194 0.001806 0.001806 0.006187 -In 10.24906 4.39214 10.24733 -0.000378 0.007404 0.004067 -In 4.39214 10.24906 10.24733 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86900638 stress="-0.78019 2.69945 0.87444 2.69945 -0.78019 0.87444 0.87444 0.87444 1.19383" pbc="T T T" -In 10.41359 10.41359 10.43337 -0.002462 -0.002462 0.004581 -In 10.33854 7.19617 7.16877 0.008224 -0.002509 -0.006183 -In 7.19617 10.33854 7.16877 -0.002509 0.008224 -0.006183 -In 7.23434 7.23434 10.39428 -0.002909 -0.002909 -0.003501 -In 1.45522 10.27242 7.34841 0.004958 -0.006001 0.003969 -In 1.4777 7.34285 10.2451 0.003385 0.003685 -0.006406 -In 10.27242 1.45522 7.34841 -0.006001 0.004958 0.003969 -In 10.26335 7.32434 1.51177 -0.003931 0.003565 0.005138 -In 7.34285 1.4777 10.2451 0.003685 0.003385 -0.006406 -In 7.32434 10.26335 1.51177 0.003565 -0.003931 0.005138 -In 10.25813 10.25813 4.40669 -0.002608 -0.002608 -0.006662 -In 10.24997 4.39384 10.25055 -0.001643 -0.002688 -0.002846 -In 4.39384 10.24997 10.25055 -0.002688 -0.001643 -0.002846 -In 7.31807 7.31807 4.38856 0.006563 0.006563 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0.001651 0.004479 -In 10.26773 4.34762 4.33813 0.002049 0.00305 0.004348 -In 4.34762 10.26773 4.33813 0.00305 0.002049 0.004348 -In 4.38025 4.38025 10.23735 -0.003633 -0.003633 0.006376 -In 1.47963 1.47963 4.39941 0.002199 0.002199 0.001374 -In 1.48321 4.40827 1.46704 -0.001618 0.001603 0.001266 -In 4.40827 1.48321 1.46704 0.001603 -0.001618 0.001266 -In 4.39848 4.39848 4.39752 -0.000792 -0.000792 -0.000845 -P 9.63384 9.63384 8.23565 -0.012276 -0.012276 0.000896 -P 8.10205 8.10205 8.25215 -0.001125 -0.001125 -3.6e-5 -P 0.11576 0.11576 8.83137 -0.003626 -0.003626 -0.00239 -P 0.03885 8.77219 0.05711 0.002023 0.003269 0.00275 -P 8.77219 0.03885 0.05711 0.003269 0.002023 0.00275 -P 0.06673 8.78824 5.81183 0.002771 -0.000393 -0.004844 -P 0.01337 5.86139 8.79672 0.000348 0.001866 -0.001327 -P 8.78824 0.06673 5.81183 -0.000393 0.002771 -0.004844 -P 8.8189 5.849 0.04823 -0.001661 0.000421 0.001522 -P 5.86139 0.01337 8.79672 0.001866 0.000348 -0.001327 -P 5.849 8.8189 0.04823 0.000421 -0.001661 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0.000433 0.002269 0.004019 -In 7.32138 7.32138 4.39118 -0.003778 -0.003778 -0.004785 -In 7.32332 4.41129 7.33229 -0.006426 0.002246 -0.004591 -In 4.41129 7.32332 7.33229 0.002246 -0.006426 -0.004591 -In 1.55495 1.55495 10.25448 -0.005366 -0.005366 -0.000278 -In 1.48386 10.27873 1.4696 0.003631 -0.002373 0.005263 -In 10.27873 1.48386 1.4696 -0.002373 0.003631 0.005263 -In 1.51652 7.33253 4.35742 0.007064 0.004635 -0.003398 -In 1.46949 4.40825 7.29738 0.007979 -0.004353 0.007967 -In 7.33253 1.51652 4.35742 0.004635 0.007064 -0.003398 -In 4.40825 1.46949 7.29738 -0.004353 0.007979 0.007967 -In 7.31336 4.39608 1.46152 0.006289 -0.003117 0.008029 -In 4.39608 7.31336 1.46152 -0.003117 0.006289 0.008029 -In 10.26785 4.34881 4.33863 0.001406 -0.001155 0.003177 -In 4.34881 10.26785 4.33863 -0.001155 0.001406 0.003177 -In 4.37892 4.37892 10.23839 -0.003047 -0.003047 0.008648 -In 1.48022 1.48022 4.39936 -0.000919 -0.000919 0.000119 -In 1.48291 4.40825 1.46711 -0.002359 0.001054 0.001216 -In 4.40825 1.48291 1.46711 0.001054 -0.002359 0.001216 -In 4.39833 4.39833 4.39756 0.001437 0.001437 0.000962 -P 9.63048 9.63048 8.2365 -0.026937 -0.026937 -0.015147 -P 8.09793 8.09793 8.2518 0.010398 0.010398 -0.004848 -P 0.11413 0.11413 8.83033 0.001248 0.001248 -0.007012 -P 0.03908 8.77213 0.05711 -0.00105 0.009499 -0.00122 -P 8.77213 0.03908 0.05711 0.009499 -0.00105 -0.00122 -P 0.06781 8.78873 5.81015 0.002681 -0.001964 1.2e-5 -P 0.01354 5.86144 8.7971 0.000463 0.004667 -0.004616 -P 8.78873 0.06781 5.81015 -0.001964 0.002681 1.2e-5 -P 8.81912 5.84887 0.04875 -0.004607 0.001403 0.001443 -P 5.86144 0.01354 8.7971 0.004667 0.000463 -0.004616 -P 5.84887 8.81912 0.04875 0.001403 -0.004607 0.001443 -P 8.78947 5.78362 5.77203 -0.000522 0.002482 0.002367 -P 5.78362 8.78947 5.77203 0.002482 -0.000522 0.002367 -P 5.82159 5.82159 8.80579 -0.003479 -0.003479 0.000144 -P 2.94028 8.79524 8.78144 -0.004501 -0.000708 -0.003825 -P 8.79524 2.94028 8.78144 -0.000708 -0.004501 -0.003825 -P 8.79368 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87000258 stress="-0.82967 2.73105 0.69413 2.73105 -0.82967 0.69413 0.69413 0.69413 1.21746" pbc="T T T" -In 10.4078 10.4078 10.42502 -0.003301 -0.003301 0.024907 -In 10.34699 7.19992 7.16711 -0.007138 0.013754 0.009757 -In 7.19992 10.34699 7.16711 0.013754 -0.007138 0.009757 -In 7.22974 7.22974 10.39861 -0.001826 -0.001826 -0.002838 -In 1.45881 10.27112 7.34665 0.001289 0.000847 -0.001553 -In 1.47873 7.34331 10.24507 0.001818 0.001316 6.3e-5 -In 10.27112 1.45881 7.34665 0.000847 0.001289 -0.001553 -In 10.26406 7.32581 1.5126 -0.001498 0.002178 -0.000933 -In 7.34331 1.47873 10.24507 0.001316 0.001818 6.3e-5 -In 7.32581 10.26406 1.5126 0.002178 -0.001498 -0.000933 -In 10.25885 10.25885 4.4068 0.005708 0.005708 -0.009206 -In 10.24942 4.39536 10.25072 0.002147 -0.000341 0.003398 -In 4.39536 10.24942 10.25072 -0.000341 0.002147 0.003398 -In 7.32172 7.32172 4.39142 -0.003402 -0.003402 -0.007179 -In 7.32334 4.41194 7.3324 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0.01368 8.79685 0.002468 -0.000606 -0.001004 -P 5.84891 8.81877 0.04931 0.00024 -0.001861 0.000228 -P 8.78967 5.78464 5.77274 0.000905 0.003025 0.002059 -P 5.78464 8.78967 5.77274 0.003025 0.000905 0.002059 -P 5.81994 5.81994 8.80638 -0.003973 -0.003973 0.001347 -P 2.94024 8.79528 8.78109 0.000946 -2.8e-5 -0.002495 -P 8.79528 2.94024 8.78109 -2.8e-5 0.000946 -0.002495 -P 8.79377 8.79377 2.95156 0.000451 0.000451 -0.001584 -P 2.95109 0.02717 0.00271 -0.00094 -0.00037 0.001555 -P 0.02717 2.95109 0.00271 -0.00037 -0.00094 0.001555 -P 0.01602 0.01602 2.93858 0.003694 0.003694 -0.002413 -P 2.92937 0.00354 5.85421 0.001363 0.002401 8.7e-5 -P 0.00354 2.92937 5.85421 0.002401 0.001363 8.7e-5 -P 2.9346 5.8605 11.69848 0.000944 0.001837 0.002262 -P 0.03192 5.85528 2.93796 -0.000815 0.00147 0.000194 -P 5.8605 2.9346 11.69848 0.001837 0.000944 0.002262 -P 5.85528 0.03192 2.93796 0.00147 -0.000815 0.000194 -P 2.94561 5.87418 5.85151 -0.001504 -0.002092 -0.001395 -P 5.87418 2.94561 5.85151 -0.002092 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10.24508 0.000663 0.000854 0.000242 -In 7.32602 10.26395 1.51243 0.00016 0.000978 -0.002949 -In 10.25943 10.25943 4.40586 0.001791 0.001791 -0.003079 -In 10.24959 4.39536 10.25098 -0.001254 0.001217 -0.002201 -In 4.39536 10.24959 10.25098 0.001217 -0.001254 -0.002201 -In 7.32137 7.32137 4.39071 -0.000931 -0.000931 -0.001619 -In 7.32265 4.41197 7.33208 -0.002576 -0.000704 -0.001637 -In 4.41197 7.32265 7.33208 -0.000704 -0.002576 -0.001637 -In 1.55305 1.55305 10.2539 -0.003285 -0.003285 -0.000531 -In 1.48459 10.27863 1.47018 0.000815 0.002201 0.001125 -In 10.27863 1.48459 1.47018 0.002201 0.000815 0.001125 -In 1.51794 7.33284 4.35656 -3.3e-5 -0.001152 -0.000682 -In 1.47057 4.40806 7.29845 -0.00124 0.000816 -0.000232 -In 7.33284 1.51794 4.35656 -0.001152 -3.3e-5 -0.000682 -In 4.40806 1.47057 7.29845 0.000816 -0.00124 -0.000232 -In 7.31395 4.39595 1.46273 -0.000284 0.000324 0.000291 -In 4.39595 7.31395 1.46273 0.000324 -0.000284 0.000291 -In 10.2679 4.34944 4.33934 -0.000954 0.002165 0.002637 -In 4.34944 10.2679 4.33934 0.002165 -0.000954 0.002637 -In 4.37747 4.37747 10.24002 -0.002911 -0.002911 -0.000931 -In 1.48054 1.48054 4.39933 0.00287 0.00287 0.001666 -In 1.48245 4.40835 1.46726 0.000718 0.000783 -0.000384 -In 4.40835 1.48245 1.46726 0.000783 0.000718 -0.000384 -In 4.39851 4.39851 4.39781 -0.000271 -0.000271 -0.000328 -P 9.62566 9.62566 8.23619 0.002346 0.002346 0.012085 -P 8.09462 8.09462 8.25141 -0.011922 -0.011922 0.001209 -P 0.11282 0.11282 8.82862 -0.005428 -0.005428 0.000327 -P 0.03924 8.77319 0.057 0.003492 -0.001479 0.003002 -P 8.77319 0.03924 0.057 -0.001479 0.003492 0.003002 -P 0.06897 8.78885 5.80893 0.00068 0.001159 -0.003933 -P 0.01366 5.86223 8.79672 -0.000438 0.00135 0.000145 -P 8.78885 0.06897 5.80893 0.001159 0.00068 -0.003933 -P 8.81862 5.84894 0.04934 -0.000956 -0.000128 -0.000341 -P 5.86223 0.01366 8.79672 0.00135 -0.000438 0.000145 -P 5.84894 8.81862 0.04934 -0.000128 -0.000956 -0.000341 -P 8.78972 5.78476 5.77288 0.000264 0.00302 0.001515 -P 5.78476 8.78972 5.77288 0.00302 0.000264 0.001515 -P 5.81975 5.81975 8.80641 -0.004192 -0.004192 0.000898 -P 2.94018 8.79527 8.78092 0.002169 0.000148 -0.001746 -P 8.79527 2.94018 8.78092 0.000148 0.002169 -0.001746 -P 8.79376 8.79376 2.95139 0.000779 0.000779 -0.000344 -P 2.95108 0.02714 0.00278 -0.000841 -0.000317 0.000837 -P 0.02714 2.95108 0.00278 -0.000317 -0.000841 0.000837 -P 0.01624 0.01624 2.93853 0.002809 0.002809 -0.002213 -P 2.92943 0.00361 5.85415 0.001207 0.002659 0.000903 -P 0.00361 2.92943 5.85415 0.002659 0.001207 0.000903 -P 2.93471 5.86052 11.69851 0.000114 0.002325 0.002563 -P 0.03187 5.85528 2.93793 -0.000623 0.00186 0.000708 -P 5.86052 2.93471 11.69851 0.002325 0.000114 0.002563 -P 5.85528 0.03187 2.93793 0.00186 -0.000623 0.000708 -P 2.94555 5.87407 5.85145 -0.001278 -0.00175 -0.001201 -P 5.87407 2.94555 5.85145 -0.00175 -0.001278 -0.001201 -P 5.85804 5.85804 2.92648 -0.001449 -0.001449 -0.001792 -P 2.96038 2.96038 8.74003 -0.001812 -0.001812 0.00756 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-0.000709 0.000306 -In 10.24961 4.39542 10.25099 -0.002295 0.001563 -0.003912 -In 4.39542 10.24961 10.25099 0.001563 -0.002295 -0.003912 -In 7.32112 7.32112 4.39024 0.001128 0.001128 0.001298 -In 7.32213 4.41196 7.33184 0.000834 -0.001167 -0.000881 -In 4.41196 7.32213 7.33184 -0.001167 0.000834 -0.000881 -In 1.55266 1.55266 10.25385 -0.003361 -0.003361 0.000488 -In 1.48478 10.27865 1.47061 -0.00051 0.003945 -0.002835 -In 10.27865 1.48478 1.47061 0.003945 -0.00051 -0.002835 -In 1.51839 7.33306 4.35634 -0.004869 -0.004561 0.000515 -In 1.47096 4.40782 7.29887 -0.006313 0.004207 -0.003428 -In 7.33306 1.51839 4.35634 -0.004561 -0.004869 0.000515 -In 4.40782 1.47096 7.29887 0.004207 -0.006313 -0.003428 -In 7.31431 4.39582 1.46322 -0.003768 0.001934 -0.004665 -In 4.39582 7.31431 1.46322 0.001934 -0.003768 -0.004665 -In 10.26777 4.34935 4.33958 0.000102 0.005826 0.00252 -In 4.34935 10.26777 4.33958 0.005826 0.000102 0.00252 -In 4.37714 4.37714 10.24017 -0.001907 -0.001907 -0.00038 -In 1.4806 1.4806 4.39942 0.004879 0.004879 0.001611 -In 1.48241 4.40843 1.46726 0.001534 0.000941 -0.000355 -In 4.40843 1.48241 1.46726 0.000941 0.001534 -0.000355 -In 4.39866 4.39866 4.39793 -0.002265 -0.002265 -0.002416 -P 9.62571 9.62571 8.23699 -0.014904 -0.014904 0.002659 -P 8.09324 8.09324 8.25173 0.004909 0.004909 -0.007019 -P 0.11243 0.11243 8.82833 -0.004072 -0.004072 0.000646 -P 0.03948 8.77348 0.05718 0.003239 -0.002237 0.001754 -P 8.77348 0.03948 0.05718 -0.002237 0.003239 0.001754 -P 0.06913 8.78876 5.80879 -0.000513 0.003543 -0.006053 -P 0.01361 5.86266 8.79642 -1.5e-5 -0.001406 0.002748 -P 8.78876 0.06913 5.80879 0.003543 -0.000513 -0.006053 -P 8.81826 5.84902 0.04941 0.001196 -0.000969 -0.001726 -P 5.86266 0.01361 8.79642 -0.001406 -1.5e-5 0.002748 -P 5.84902 8.81826 0.04941 -0.000969 0.001196 -0.001726 -P 8.78982 5.78505 5.77322 -0.001138 0.003082 0.00025 -P 5.78505 8.78982 5.77322 0.003082 -0.001138 0.00025 -P 5.81932 5.81932 8.80649 -0.004701 -0.004701 -6.2e-5 -P 2.94002 8.79523 8.78051 0.00524 0.000611 3.9e-5 -P 8.79523 2.94002 8.78051 0.000611 0.00524 3.9e-5 -P 8.79374 8.79374 2.95098 0.00158 0.00158 0.00293 -P 2.95106 0.02707 0.00295 -0.000648 -0.000118 -0.000914 -P 0.02707 2.95106 0.00295 -0.000118 -0.000648 -0.000914 -P 0.01677 0.01677 2.9384 0.000746 0.000746 -0.001834 -P 2.92959 0.00378 5.85401 0.000994 0.003403 0.002964 -P 0.00378 2.92959 5.85401 0.003403 0.000994 0.002964 -P 2.93496 5.86056 11.69858 -0.001798 0.003642 0.003368 -P 0.03174 5.85529 2.93785 -0.000184 0.002891 0.002132 -P 5.86056 2.93496 11.69858 0.003642 -0.001798 0.003368 -P 5.85529 0.03174 2.93785 0.002891 -0.000184 0.002132 -P 2.94541 5.87382 5.85129 -0.000983 -0.000923 -0.00072 -P 5.87382 2.94541 5.85129 -0.000923 -0.000983 -0.00072 -P 5.85787 5.85787 2.92622 -0.001063 -0.001063 -0.000228 -P 2.96017 2.96017 8.74004 -0.002521 -0.002521 0.011994 -P 2.93711 8.79226 2.88163 0.001802 0.003427 0.004641 -P 8.79226 2.93711 2.88163 0.003427 0.001802 0.004641 -P 2.9399 2.9399 2.92898 0.001441 0.001441 0.001087 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85452386 stress="-0.70484 2.77971 1.28008 2.77971 -0.70484 1.28008 1.28008 1.28008 1.23302" pbc="T T T" -In 10.43206 10.43206 10.46322 -0.000843 -0.000843 -0.009678 -In 10.32011 7.17575 7.1465 -0.008356 0.047342 0.053693 -In 7.17575 10.32011 7.1465 0.047342 -0.008356 0.053693 -In 7.22258 7.22258 10.37623 0.021341 0.021341 0.003221 -In 1.44425 10.27471 7.34938 0.004014 -0.006501 0.007708 -In 1.46983 7.35378 10.2377 0.000809 -0.005328 0.001492 -In 10.27471 1.44425 7.34938 -0.006501 0.004014 0.007708 -In 10.26161 7.3261 1.50268 -0.00071 -0.001123 -0.021464 -In 7.35378 1.46983 10.2377 -0.005328 0.000809 0.001492 -In 7.3261 10.26161 1.50268 -0.001123 -0.00071 -0.021464 -In 10.25555 10.25555 4.39819 0.00617 0.00617 0.009655 -In 10.24433 4.39516 10.24664 0.000243 0.000214 -0.004348 -In 4.39516 10.24433 10.24664 0.000214 0.000243 -0.004348 -In 7.31936 7.31936 4.37118 -0.006607 -0.006607 0.006463 -In 7.31367 4.40236 7.31955 0.002387 -0.011493 0.011605 -In 4.40236 7.31367 7.31955 -0.011493 0.002387 0.011605 -In 1.57826 1.57826 10.26766 -0.048544 -0.048544 -0.002201 -In 1.51196 10.27831 1.49841 -0.061692 0.024018 -0.056933 -In 10.27831 1.51196 1.49841 0.024018 -0.061692 -0.056933 -In 1.49947 7.3261 4.36124 0.001311 0.015382 0.019522 -In 1.46792 4.4073 7.30168 -0.013395 0.002364 0.001139 -In 7.3261 1.49947 4.36124 0.015382 0.001311 0.019522 -In 4.4073 1.46792 7.30168 0.002364 -0.013395 0.001139 -In 7.31432 4.38877 1.47002 0.002228 0.019515 -0.041933 -In 4.38877 7.31432 1.47002 0.019515 0.002228 -0.041933 -In 10.28197 4.34682 4.3388 -0.036641 -0.016734 0.001889 -In 4.34682 10.28197 4.3388 -0.016734 -0.036641 0.001889 -In 4.38017 4.38017 10.26223 0.003985 0.003985 -0.062212 -In 1.48238 1.48238 4.3991 0.004819 0.004819 -0.001345 -In 1.48117 4.41359 1.46329 0.008265 -0.009778 -0.000796 -In 4.41359 1.48117 1.46329 -0.009778 0.008265 -0.000796 -In 4.39638 4.39638 4.39056 -0.015998 -0.015998 0.002084 -P 9.67415 9.67415 8.26181 -0.012932 -0.012932 0.000259 -P 8.14844 8.14844 8.26477 0.00141 0.00141 0.009506 -P 0.13534 0.13534 8.84858 -0.027555 -0.027555 -0.026628 -P 0.06079 8.78173 0.08128 -0.03218 -0.007269 -0.045601 -P 8.78173 0.06079 0.08128 -0.007269 -0.03218 -0.045601 -P 0.05114 8.78355 5.81415 -0.013383 0.011722 0.03523 -P 0.00532 5.86457 8.7908 -0.004729 0.01012 -0.003365 -P 8.78355 0.05114 5.81415 0.011722 -0.013383 0.03523 -P 8.81003 5.84522 0.04676 0.000972 0.022928 -0.032302 -P 5.86457 0.00532 8.7908 0.01012 -0.004729 -0.003365 -P 5.84522 8.81003 0.04676 0.022928 0.000972 -0.032302 -P 8.77262 5.76655 5.74527 0.000345 0.021476 0.059207 -P 5.76655 8.77262 5.74527 0.021476 0.000345 0.059207 -P 5.81104 5.81104 8.79798 0.038821 0.038821 -0.028376 -P 2.93816 8.795 8.77 0.001394 -0.001027 0.00582 -P 8.795 2.93816 8.77 -0.001027 0.001394 0.00582 -P 8.79211 8.79211 2.9409 0.007698 0.007698 0.003204 -P 2.95727 0.02238 0.00535 0.000573 0.014863 0.001766 -P 0.02238 2.95727 0.00535 0.014863 0.000573 0.001766 -P 0.01725 0.01725 2.94034 0.012351 0.012351 0.015711 -P 2.926 0.0033 5.85666 -0.022504 0.014188 0.022578 -P 0.0033 2.926 5.85666 0.014188 -0.022504 0.022578 -P 2.92791 5.87102 11.69729 -0.005552 0.000584 -0.003595 -P 0.02581 5.85473 2.93103 0.004142 0.008602 -0.001713 -P 5.87102 2.92791 11.69729 0.000584 -0.005552 -0.003595 -P 5.85473 0.02581 2.93103 0.008602 0.004142 -0.001713 -P 2.93516 5.86504 5.84148 0.011036 -0.003881 0.025016 -P 5.86504 2.93516 5.84148 -0.003881 0.011036 0.025016 -P 5.85359 5.85359 2.91935 -0.008499 -0.008499 -0.001243 -P 2.97325 2.97325 8.73794 0.010071 0.010071 0.050295 -P 2.94069 8.78062 2.90625 5.2e-5 0.029674 -0.022335 -P 8.78062 2.94069 2.90625 0.029674 5.2e-5 -0.022335 -P 2.93903 2.93903 2.91997 -0.004176 -0.004176 0.006726 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85803912 stress="-0.76981 2.73792 1.36829 2.73792 -0.76981 1.36829 1.36829 1.36829 1.3211" pbc="T T T" -In 10.4325 10.4325 10.46123 -0.00842 -0.00842 0.020087 -In 10.31991 7.17904 7.14949 -0.016363 0.038369 0.055793 -In 7.17904 10.31991 7.14949 0.038369 -0.016363 0.055793 -In 7.22376 7.22376 10.3757 0.019887 0.019887 0.016018 -In 1.44386 10.27494 7.34959 0.015206 -0.017765 0.010958 -In 1.46959 7.35337 10.23862 0.006274 -0.004647 -0.014028 -In 10.27494 1.44386 7.34959 -0.017765 0.015206 0.010958 -In 10.26214 7.32568 1.50047 -0.011337 0.004518 -0.003099 -In 7.35337 1.46959 10.23862 -0.004647 0.006274 -0.014028 -In 7.32568 10.26214 1.50047 0.004518 -0.011337 -0.003099 -In 10.25714 10.25714 4.39985 -0.011087 -0.011087 -0.005305 -In 10.24507 4.39553 10.24756 -0.008104 -0.004385 -0.021577 -In 4.39553 10.24507 10.24756 -0.004385 -0.008104 -0.021577 -In 7.31914 7.31914 4.37343 -0.00897 -0.00897 -0.018135 -In 7.31425 4.40124 7.32081 -0.004532 -0.00214 0.001897 -In 4.40124 7.31425 7.32081 -0.00214 -0.004532 0.001897 -In 1.57356 1.57356 10.26949 -0.01316 -0.01316 -0.041165 -In 1.50642 10.28119 1.49335 -0.024814 -0.005767 -0.023868 -In 10.28119 1.50642 1.49335 -0.005767 -0.024814 -0.023868 -In 1.49765 7.32541 4.36519 0.032892 0.040684 -0.02115 -In 1.46514 4.40861 7.29974 0.024444 -0.017616 0.038073 -In 7.32541 1.49765 4.36519 0.040684 0.032892 -0.02115 -In 4.40861 1.46514 7.29974 -0.017616 0.024444 0.038073 -In 7.31263 4.39144 1.46471 0.032593 -0.00482 0.008215 -In 4.39144 7.31263 1.46471 -0.00482 0.032593 0.008215 -In 10.28107 4.3454 4.34099 -0.03905 0.010108 -0.008405 -In 4.3454 10.28107 4.34099 0.010108 -0.03905 -0.008405 -In 4.38015 4.38015 10.25948 0.039066 0.039066 -0.049049 -In 1.48363 1.48363 4.39949 -0.007313 -0.007313 -0.004272 -In 1.48247 4.41389 1.46377 -0.00221 -0.017625 -0.003464 -In 4.41389 1.48247 1.46377 -0.017625 -0.00221 -0.003464 -In 4.3955 4.3955 4.39177 -0.01393 -0.01393 -0.011335 -P 9.67553 9.67553 8.26326 -0.057963 -0.057963 -0.029873 -P 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0.017551 0.017551 0.021463 -P 2.92446 0.00501 5.85876 -0.016723 -0.004415 0.00366 -P 0.00501 2.92446 5.85876 -0.004415 -0.016723 0.00366 -P 2.92687 5.87219 11.69874 0.009712 -0.023298 -0.034404 -P 0.02735 5.85614 2.92883 -0.018296 -0.011023 0.031212 -P 5.87219 2.92687 11.69874 -0.023298 0.009712 -0.034404 -P 5.85614 0.02735 2.92883 -0.011023 -0.018296 0.031212 -P 2.93597 5.86458 5.84342 0.005223 0.000177 0.013415 -P 5.86458 2.93597 5.84342 0.000177 0.005223 0.013415 -P 5.85231 5.85231 2.91795 0.002075 0.002075 0.015514 -P 2.97424 2.97424 8.7417 -0.030228 -0.030228 0.006434 -P 2.94047 8.78329 2.90323 -0.017698 0.000651 -0.020651 -P 8.78329 2.94047 2.90323 0.000651 -0.017698 -0.020651 -P 2.93764 2.93764 2.92003 0.011102 0.011102 0.008613 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86183639 stress="-0.65023 2.87963 1.36435 2.87963 -0.65023 1.36435 1.36435 1.36435 1.26463" pbc="T T T" -In 10.43215 10.43215 10.46169 -0.009573 -0.009573 -0.030208 -In 10.31882 7.18268 7.15408 0.003294 0.013892 0.028801 -In 7.18268 10.31882 7.15408 0.013892 0.003294 0.028801 -In 7.22545 7.22545 10.37647 0.013957 0.013957 -0.009572 -In 1.44464 10.27394 7.35034 0.011855 -0.009542 0.005803 -In 1.46987 7.35292 10.23812 0.006445 -0.008294 -0.009096 -In 10.27394 1.44464 7.35034 -0.009542 0.011855 0.005803 -In 10.26165 7.3258 1.49941 -0.00411 0.001664 0.008917 -In 7.35292 1.46987 10.23812 -0.008294 0.006445 -0.009096 -In 7.3258 10.26165 1.49941 0.001664 -0.00411 0.008917 -In 10.25708 10.25708 4.40017 -0.00446 -0.00446 -0.000861 -In 10.24486 4.3954 10.24659 0.00416 -0.004521 -0.010313 -In 4.3954 10.24486 10.24659 -0.004521 0.00416 -0.010313 -In 7.3185 7.3185 4.37319 -0.005112 -0.005112 -0.001277 -In 7.3142 4.40067 7.32142 0.001939 0.000911 0.003297 -In 4.40067 7.3142 7.32142 0.000911 0.001939 0.003297 -In 1.57093 1.57093 10.26767 -0.008186 -0.008186 -0.026667 -In 1.50273 10.28195 1.48991 -0.013235 -0.00963 -0.01314 -In 10.28195 1.50273 1.48991 -0.00963 -0.013235 -0.01314 -In 1.49896 7.32763 4.36543 0.02088 0.029027 -0.014366 -In 1.46556 4.40804 7.30133 0.017651 -0.017883 0.028654 -In 7.32763 1.49896 4.36543 0.029027 0.02088 -0.014366 -In 4.40804 1.46556 7.30133 -0.017883 0.017651 0.028654 -In 7.31397 4.39218 1.46314 0.022477 -0.00794 0.008886 -In 4.39218 7.31397 1.46314 -0.00794 0.022477 0.008886 -In 10.27832 4.34547 4.34133 -0.020341 0.002918 0.000251 -In 4.34547 10.27832 4.34133 0.002918 -0.020341 0.000251 -In 4.38254 4.38254 10.2554 0.021069 0.021069 -0.031047 -In 1.48367 1.48367 4.39938 -0.00204 -0.00204 0.005457 -In 1.48284 4.41292 1.46374 -0.003626 -0.001269 0.003499 -In 4.41292 1.48284 1.46374 -0.001269 -0.003626 0.003499 -In 4.3943 4.3943 4.39155 -0.003127 -0.003127 -0.000743 -P 9.67251 9.67251 8.26199 0.018676 0.018676 0.006608 -P 8.14842 8.14842 8.26621 -0.030296 -0.030296 0.01678 -P 0.13121 0.13121 8.84473 -0.012107 -0.012107 -0.005965 -P 0.0562 8.78074 0.07484 -0.014074 -0.009591 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11.69719 0.015851 -0.018119 -0.025405 -P 0.02683 5.85602 2.92989 -0.011671 -0.006407 0.025198 -P 5.87122 2.92707 11.69719 -0.018119 0.015851 -0.025405 -P 5.85602 0.02683 2.92989 -0.006407 -0.011671 0.025198 -P 2.93661 5.86441 5.845 -0.004512 0.001598 0.001161 -P 5.86441 2.93661 5.845 0.001598 -0.004512 0.001161 -P 5.85194 5.85194 2.91836 0.001499 0.001499 0.003886 -P 2.97276 2.97276 8.74357 -0.019587 -0.019587 0.002454 -P 2.9393 8.78437 2.90078 -0.01741 0.002398 -0.024755 -P 8.78437 2.9393 2.90078 0.002398 -0.01741 -0.024755 -P 2.93778 2.93778 2.92058 0.005914 0.005914 0.004579 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86263713 stress="-0.5597 2.98143 1.36181 2.98143 -0.5597 1.36181 1.36181 1.36181 1.22496" pbc="T T T" -In 10.4319 10.4319 10.46203 -0.010291 -0.010291 -0.066405 -In 10.31804 7.18531 7.1574 0.017743 -0.004056 0.009204 -In 7.18531 10.31804 7.1574 -0.004056 0.017743 0.009204 -In 7.22666 7.22666 10.37703 0.009663 0.009663 -0.02805 -In 1.4452 10.27322 7.35089 0.009462 -0.003627 0.002112 -In 1.47008 7.3526 10.23776 0.006583 -0.010924 -0.005537 -In 10.27322 1.4452 7.35089 -0.003627 0.009462 0.002112 -In 10.2613 7.32588 1.49865 0.001077 -0.000371 0.017565 -In 7.3526 1.47008 10.23776 -0.010924 0.006583 -0.005537 -In 7.32588 10.2613 1.49865 -0.000371 0.001077 0.017565 -In 10.25703 10.25703 4.4004 0.000317 0.000317 0.002359 -In 10.2447 4.39531 10.24589 0.013004 -0.004577 -0.002198 -In 4.39531 10.2447 10.24589 -0.004577 0.013004 -0.002198 -In 7.31804 7.31804 4.37302 -0.002317 -0.002317 0.010841 -In 7.31416 4.40027 7.32186 0.00662 0.003166 0.004289 -In 4.40027 7.31416 7.32186 0.003166 0.00662 0.004289 -In 1.56903 1.56903 10.26636 -0.004594 -0.004594 -0.016188 -In 1.50007 10.2825 1.48743 -0.004877 -0.012305 -0.005371 -In 10.2825 1.50007 1.48743 -0.012305 -0.004877 -0.005371 -In 1.49991 7.32924 4.3656 0.012254 0.020657 -0.009514 -In 1.46586 4.40763 7.30247 0.012771 -0.018083 0.021858 -In 7.32924 1.49991 4.3656 0.020657 0.012254 -0.009514 -In 4.40763 1.46586 7.30247 -0.018083 0.012771 0.021858 -In 7.31494 4.39272 1.46201 0.01525 -0.010193 0.009364 -In 4.39272 7.31494 1.46201 -0.010193 0.01525 0.009364 -In 10.27634 4.34552 4.34157 -0.006908 -0.002185 0.006388 -In 4.34552 10.27634 4.34157 -0.002185 -0.006908 0.006388 -In 4.38427 4.38427 10.25246 0.007831 0.007831 -0.017751 -In 1.4837 1.4837 4.3993 0.001803 0.001803 0.012481 -In 1.48311 4.41222 1.46372 -0.004612 0.010497 0.008514 -In 4.41222 1.48311 1.46372 0.010497 -0.004612 0.008514 -In 4.39344 4.39344 4.39139 0.004698 0.004698 0.006932 -P 9.67033 9.67033 8.26107 0.075268 0.075268 0.032862 -P 8.14985 8.14985 8.26618 -0.085792 -0.085792 0.036396 -P 0.13009 0.13009 8.84338 -0.014246 -0.014246 0.00276 -P 0.05433 8.78054 0.07209 -0.003 -0.016784 -0.007124 -P 8.78054 0.05433 0.07209 -0.016784 -0.003 -0.007124 -P 0.04868 8.78603 5.821 0.010188 -0.005646 -0.008241 -P 0.00443 5.86657 8.79048 0.000169 -0.000974 0.011319 -P 8.78603 0.04868 5.821 -0.005646 0.010188 -0.008241 -P 8.81044 5.84976 0.0403 0.015871 -0.006982 -0.002646 -P 5.86657 0.00443 8.79048 -0.000974 0.000169 0.011319 -P 5.84976 8.81044 0.0403 -0.006982 0.015871 -0.002646 -P 8.77347 5.77059 5.75669 0.015815 0.009592 0.000669 -P 5.77059 8.77347 5.75669 0.009592 0.015815 0.000669 -P 5.81826 5.81826 8.79335 0.011653 0.011653 0.01377 -P 2.93806 8.79474 8.77126 -0.003241 0.001928 0.014641 -P 8.79474 2.93806 8.77126 0.001928 -0.003241 0.014641 -P 8.79359 8.79359 2.94094 -0.00453 -0.00453 0.003209 -P 2.95725 0.0247 0.00526 -0.003739 -0.006127 -0.01089 -P 0.0247 2.95725 0.00526 -0.006127 -0.003739 -0.01089 -P 0.01931 0.01931 2.94346 -0.00757 -0.00757 -0.004705 -P 2.92167 0.00568 5.86055 0.020444 -0.020553 -0.013585 -P 0.00568 2.92167 5.86055 -0.020553 0.020444 -0.013585 -P 2.92721 5.87051 11.69608 0.020268 -0.014401 -0.018973 -P 0.02645 5.85592 2.93066 -0.006937 -0.003093 0.020836 -P 5.87051 2.92721 11.69608 -0.014401 0.020268 -0.018973 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10.25759 10.25759 4.42902 0.002293 0.002293 0.009757 -In 10.25759 4.42902 10.25759 0.002293 0.009757 0.002293 -In 4.42902 10.25759 10.25759 0.009757 0.002293 0.002293 -In 7.30403 7.30403 4.37255 0.018123 0.018123 -0.018506 -In 7.30403 4.37255 7.30403 0.018123 -0.018506 0.018123 -In 4.37255 7.30403 7.30403 -0.018506 0.018123 0.018123 -In 1.44122 1.44122 10.26127 -0.014581 -0.014581 -0.033841 -In 1.44122 10.26127 1.44122 -0.014581 -0.033841 -0.014581 -In 10.26127 1.44122 1.44122 -0.033841 -0.014581 -0.014581 -In 1.502 7.33138 4.3601 -0.004107 0.022634 0.004042 -In 1.502 4.3601 7.33138 -0.004107 0.004042 0.022634 -In 7.33138 1.502 4.3601 0.022634 -0.004107 0.004042 -In 4.3601 1.502 7.33138 0.004042 -0.004107 0.022634 -In 7.33138 4.3601 1.502 0.022634 0.004042 -0.004107 -In 4.3601 7.33138 1.502 0.004042 0.022634 -0.004107 -In 10.23702 4.36 4.36 -0.028247 -0.003981 -0.003981 -In 4.36 10.23702 4.36 -0.003981 -0.028247 -0.003981 -In 4.36 4.36 10.23702 -0.003981 -0.003981 -0.028247 -In 1.46515 1.46515 4.38416 0.006166 0.006166 0.018857 -In 1.46515 4.38416 1.46515 0.006166 0.018857 0.006166 -In 4.38416 1.46515 1.46515 0.018857 0.006166 0.006166 -In 4.40439 4.40439 4.40439 -0.008399 -0.008399 -0.008399 -P 8.00346 8.00346 8.00346 0.015207 0.015207 0.015207 -P 0.08741 8.79233 8.79233 -0.028363 0.000433 0.000433 -P 8.79233 0.08741 8.79233 0.000433 -0.028363 0.000433 -P 8.79233 8.79233 0.08741 0.000433 0.000433 -0.028363 -P 8.73301 8.73301 5.89373 0.006033 0.006033 -0.004055 -P 8.73301 5.89373 8.73301 0.006033 -0.004055 0.006033 -P 5.89373 8.73301 8.73301 -0.004055 0.006033 0.006033 -P 11.65093 11.65093 11.65093 0.00176 0.00176 0.00176 -P 0.01942 0.01942 5.87741 -0.00799 -0.00799 -0.011956 -P 0.01942 5.87741 0.01942 -0.00799 -0.011956 -0.00799 -P 5.87741 0.01942 0.01942 -0.011956 -0.00799 -0.00799 -P 0.09601 5.76842 5.76842 -0.02212 -0.004072 -0.004072 -P 5.76842 0.09601 5.76842 -0.004072 -0.02212 -0.004072 -P 5.76842 5.76842 0.09601 -0.004072 -0.004072 -0.02212 -P 5.8585 5.8585 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4.40438 4.40438 4.40438 0.002079 0.002079 0.002079 -P 8.00547 8.00547 8.00547 0.001249 0.001249 0.001249 -P 0.0848 8.792 8.792 -0.006402 0.014135 0.014135 -P 8.792 0.0848 8.792 0.014135 -0.006402 0.014135 -P 8.792 8.792 0.0848 0.014135 0.014135 -0.006402 -P 8.73431 8.73431 5.89383 0.005998 0.005998 -0.008601 -P 8.73431 5.89383 8.73431 0.005998 -0.008601 0.005998 -P 5.89383 8.73431 8.73431 -0.008601 0.005998 0.005998 -P 11.65073 11.65073 11.65073 -0.004461 -0.004461 -0.004461 -P 0.0184 0.0184 5.87679 -0.000731 -0.000731 0.004463 -P 0.0184 5.87679 0.0184 -0.000731 0.004463 -0.000731 -P 5.87679 0.0184 0.0184 0.004463 -0.000731 -0.000731 -P 0.09281 5.7697 5.7697 -0.015742 0.004063 0.004063 -P 5.7697 0.09281 5.7697 0.004063 -0.015742 0.004063 -P 5.7697 5.7697 0.09281 0.004063 0.004063 -0.015742 -P 5.86132 5.86132 5.86132 0.016987 0.016987 0.016987 -P 2.95228 0.01125 8.80225 -0.003489 0.003803 0.002275 -P 2.95228 8.80225 0.01125 -0.003489 0.002275 0.003803 -P 0.01125 2.95228 8.80225 0.003803 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10.16233 10.16233 0.004892 0.004892 0.004892 -In 10.51868 7.2714 7.2714 0.002058 0.008019 0.008019 -In 7.2714 10.51868 7.2714 0.008019 0.002058 0.008019 -In 7.2714 7.2714 10.51868 0.008019 0.008019 0.002058 -In 1.50887 10.27924 7.32085 0.001792 -0.000682 0.000218 -In 1.50887 7.32085 10.27924 0.001792 0.000218 -0.000682 -In 10.27924 1.50887 7.32085 -0.000682 0.001792 0.000218 -In 10.27924 7.32085 1.50887 -0.000682 0.000218 0.001792 -In 7.32085 1.50887 10.27924 0.000218 0.001792 -0.000682 -In 7.32085 10.27924 1.50887 0.000218 -0.000682 0.001792 -In 10.25737 10.25737 4.4304 0.006725 0.006725 -0.008786 -In 10.25737 4.4304 10.25737 0.006725 -0.008786 0.006725 -In 4.4304 10.25737 10.25737 -0.008786 0.006725 0.006725 -In 7.30757 7.30757 4.37051 0.000982 0.000982 -0.005678 -In 7.30757 4.37051 7.30757 0.000982 -0.005678 0.000982 -In 4.37051 7.30757 7.30757 -0.005678 0.000982 0.000982 -In 1.43921 1.43921 10.25787 -0.003529 -0.003529 0.000253 -In 1.43921 10.25787 1.43921 -0.003529 0.000253 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7.27149 10.51875 7.27149 0.015738 -0.001514 0.015738 -In 7.27149 7.27149 10.51875 0.015738 0.015738 -0.001514 -In 1.50884 10.27891 7.32109 0.001041 0.002362 -0.000662 -In 1.50884 7.32109 10.27891 0.001041 -0.000662 0.002362 -In 10.27891 1.50884 7.32109 0.002362 0.001041 -0.000662 -In 10.27891 7.32109 1.50884 0.002362 -0.000662 0.001041 -In 7.32109 1.50884 10.27891 -0.000662 0.001041 0.002362 -In 7.32109 10.27891 1.50884 -0.000662 0.002362 0.001041 -In 10.25748 10.25748 4.43002 0.00855 0.00855 -0.006547 -In 10.25748 4.43002 10.25748 0.00855 -0.006547 0.00855 -In 4.43002 10.25748 10.25748 -0.006547 0.00855 0.00855 -In 7.30791 7.30791 4.3698 -0.000238 -0.000238 7.0e-6 -In 7.30791 4.3698 7.30791 -0.000238 7.0e-6 -0.000238 -In 4.3698 7.30791 7.30791 7.0e-6 -0.000238 -0.000238 -In 1.43898 1.43898 10.25757 -0.003937 -0.003937 0.001901 -In 1.43898 10.25757 1.43898 -0.003937 0.001901 -0.003937 -In 10.25757 1.43898 1.43898 0.001901 -0.003937 -0.003937 -In 1.50024 7.33294 4.36152 -0.007822 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0.07209 8.72046 -0.00037 0.00129 0.000879 -In 8.78226 8.78226 0.46793 -0.004377 -0.004377 -0.027284 -In 8.78156 8.78156 5.8763 0.000224 0.000224 0.009597 -In 8.77366 5.78488 8.7212 0.001621 0.000618 -0.000294 -In 5.78488 8.77366 8.7212 0.000618 0.001621 -0.000294 -In 0.05631 0.05631 0.04849 -0.00058 -0.00058 -0.000821 -In 0.02562 0.02562 5.84326 -0.002203 -0.002203 0.002683 -In 11.69089 5.87231 11.66954 0.001843 0.001687 0.001127 -In 5.87231 11.69089 11.66954 0.001687 0.001843 0.001127 -In 11.70437 5.85984 5.84091 0.001746 -0.00052 0.003318 -In 5.85984 11.70437 5.84091 -0.00052 0.001746 0.003318 -In 5.80004 5.80004 0.04712 -0.001072 -0.001072 0.001129 -In 5.83064 5.83064 5.84403 0.004117 0.004117 0.002871 -In 2.93561 0.00255 8.76645 -0.004017 0.000396 -0.001951 -In 2.92832 8.78143 0.00025 -0.001414 0.00011 -0.00129 -In 0.00255 2.93561 8.76645 0.000396 -0.004017 -0.001951 -In 0.04225 8.80577 2.99389 0.002544 0.000125 -0.000147 -In 8.78143 2.92832 0.00025 0.00011 -0.001414 -0.00129 -In 8.80577 0.04225 2.99389 0.000125 0.002544 -0.000147 -In 2.92708 8.78296 5.80496 0.003807 0.000765 -0.000633 -In 2.92316 5.85386 8.76636 -0.00203 0.002021 -0.001479 -In 8.78296 2.92708 5.80496 0.000765 0.003807 -0.000633 -In 5.85386 2.92316 8.76636 0.002021 -0.00203 -0.001479 -In 8.75817 5.81377 2.99385 -0.000445 -0.001541 0.00053 -In 5.81377 8.75817 2.99385 -0.001541 -0.000445 0.00053 -In 2.92696 2.92696 -0.02423 0.001781 0.001781 0.00186 -In 2.9412 0.01728 2.90594 -6.6e-5 0.00294 0.000109 -In 0.01728 2.9412 2.90594 0.00294 -6.6e-5 0.000109 -In 2.92799 2.92799 5.8475 -0.000709 -0.000709 0.004851 -In 2.91608 5.83874 2.90692 -0.002823 0.00079 -0.004249 -In 5.83874 2.91608 2.90692 0.00079 -0.002823 -0.004249 -P 8.78441 8.78441 9.7916 0.004092 0.004092 0.015018 -P 10.45547 10.45547 10.06572 -0.001355 -0.001355 -0.004317 -P 10.25704 7.30613 7.31413 0.00269 -0.000587 0.001223 -P 7.30613 10.25704 7.31413 -0.000587 0.00269 0.001223 -P 7.11097 7.11097 10.06897 0.000206 0.000206 0.001996 -P 1.51193 10.26111 7.25922 0.002136 -0.000287 -0.003553 -P 1.47029 7.32661 10.23638 -0.002156 0.000804 -0.001464 -P 10.26111 1.51193 7.25922 -0.000287 0.002136 -0.003553 -P 10.32156 7.24244 1.61278 0.004338 -0.006908 0.002189 -P 7.32661 1.47029 10.23638 0.000804 -0.002156 -0.001464 -P 7.24244 10.32156 1.61278 -0.006908 0.004338 0.002189 -P 10.25137 10.25137 4.42053 -0.00285 -0.00285 -0.001912 -P 10.23614 4.38641 10.23631 -0.000118 0.001321 0.000771 -P 4.38641 10.23614 10.23631 0.001321 -0.000118 0.000771 -P 7.31187 7.31187 4.42042 0.004682 0.004682 -0.003399 -P 7.30434 4.34397 7.25803 -0.004382 0.000507 0.001009 -P 4.34397 7.30434 7.25803 0.000507 -0.004382 0.001009 -P 1.47545 1.47545 10.22258 0.003191 0.003191 0.002701 -P 1.47351 10.24011 1.47678 -0.000152 0.00225 -0.002354 -P 10.24011 1.47351 1.47678 0.00225 -0.000152 -0.002354 -P 1.48202 7.29596 4.38457 -0.00029 -0.002167 0.000898 -P 1.46373 4.39361 7.30352 -0.002411 0.001479 0.000642 -P 7.29596 1.48202 4.38457 -0.002167 -0.00029 0.000898 -P 4.39361 1.46373 7.30352 0.001479 -0.002411 0.000642 -P 7.32309 4.38319 1.47674 -0.001073 -1.0e-6 -0.001529 -P 4.38319 7.32309 1.47674 -1.0e-6 -0.001073 -0.001529 -P 10.2686 4.37462 4.38486 -0.002268 -0.002087 -0.000629 -P 4.37462 10.2686 4.38486 -0.002087 -0.002268 -0.000629 -P 4.3795 4.3795 10.22401 -0.001244 -0.001244 -0.000415 -P 1.47722 1.47722 4.36348 -0.001516 -0.001516 0.004667 -P 1.4568 4.40014 1.42368 -0.001886 -2.8e-5 -0.001201 -P 4.40014 1.4568 1.42368 -2.8e-5 -0.001886 -0.001201 -P 4.37923 4.37923 4.3644 -0.000188 -0.000188 0.00693 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22040623 stress="-1.1926 2.02273 -0.01047 2.02273 -1.1926 -0.01047 -0.01047 -0.01047 3.06827" pbc="T T T" -In 0.07214 8.78879 8.72031 0.000502 -0.000174 -0.000169 -In 8.78879 0.07214 8.72031 -0.000174 0.000502 -0.000169 -In 8.78243 8.78243 0.46804 -0.003878 -0.003878 -0.014575 -In 8.78148 8.78148 5.8758 0.000762 0.000762 0.009035 -In 8.77355 5.78467 8.72099 0.001417 0.001635 -0.001123 -In 5.78467 8.77355 8.72099 0.001635 0.001417 -0.001123 -In 0.05627 0.05627 0.0482 -0.000398 -0.000398 -0.001106 -In 0.02562 0.02562 5.84331 -0.002689 -0.002689 0.001575 -In 11.69075 5.87232 11.66916 0.0017 0.002324 0.002566 -In 5.87232 11.69075 11.66916 0.002324 0.0017 0.002566 -In 11.70448 5.85986 5.84088 0.001545 0.000334 0.002885 -In 5.85986 11.70448 5.84088 0.000334 0.001545 0.002885 -In 5.80011 5.80011 0.04665 -0.001153 -0.001153 0.002665 -In 5.83066 5.83066 5.84418 0.00324 0.00324 0.000719 -In 2.93551 0.00264 8.76662 -0.003952 0.000312 -0.001525 -In 2.92829 8.78158 0.00011 -0.001588 -0.000742 -0.001346 -In 0.00264 2.93551 8.76662 0.000312 -0.003952 -0.001525 -In 0.04273 8.80601 2.99382 0.000966 -0.001565 -0.000859 -In 8.78158 2.92829 0.00011 -0.000742 -0.001588 -0.001346 -In 8.80601 0.04273 2.99382 -0.001565 0.000966 -0.000859 -In 2.92727 8.78309 5.80527 0.004234 -0.000137 0.000325 -In 2.92306 5.85371 8.76667 -0.002461 0.002321 -0.002026 -In 8.78309 2.92727 5.80527 -0.000137 0.004234 0.000325 -In 5.85371 2.92306 8.76667 0.002321 -0.002461 -0.002026 -In 8.75801 5.81341 2.99376 -7.3e-5 -0.000261 -0.000788 -In 5.81341 8.75801 2.99376 -0.000261 -7.3e-5 -0.000788 -In 2.92697 2.92697 -0.02384 0.002381 0.002381 0.003198 -In 2.94115 0.01714 2.90607 0.0002 0.00367 0.000308 -In 0.01714 2.94115 2.90607 0.00367 0.0002 0.000308 -In 2.92799 2.92799 5.84798 -0.000397 -0.000397 0.004212 -In 2.91599 5.83899 2.90678 -0.002767 -0.000786 -0.002404 -In 5.83899 2.91599 2.90678 -0.000786 -0.002767 -0.002404 -P 8.78426 8.78426 9.79267 0.003551 0.003551 0.003667 -P 10.4553 10.4553 10.0658 -0.000481 -0.000481 -0.005101 -P 10.25694 7.30619 7.31388 0.002448 -0.000338 0.002659 -P 7.30619 10.25694 7.31388 -0.000338 0.002448 0.002659 -P 7.11106 7.11106 10.06883 -5.5e-5 -5.5e-5 0.000262 -P 1.51207 10.2614 7.25917 0.001242 -0.001687 -0.002234 -P 1.47024 7.32674 10.2363 -0.00232 0.000972 -0.001431 -P 10.2614 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0.06183 0.06183 0.05298 -0.017841 -0.017841 -0.039976 -In 0.01248 0.01248 5.82737 0.029304 0.029304 0.062052 -In 11.6795 5.8819 11.67372 0.020212 -0.018172 -0.003619 -In 5.8819 11.6795 11.67372 -0.018172 0.020212 -0.003619 -In 11.70354 5.86052 5.82443 0.018964 0.025346 0.077461 -In 5.86052 11.70354 5.82443 0.025346 0.018964 0.077461 -In 5.79367 5.79367 0.05262 0.035517 0.035517 -0.041227 -In 5.84119 5.84119 5.82637 -0.03309 -0.03309 0.038098 -In 2.92826 0.002 8.76817 0.018221 0.008269 -0.004146 -In 2.92933 8.78421 0.00089 -0.013708 -0.005439 -0.003902 -In 0.002 2.92826 8.76817 0.008269 0.018221 -0.004146 -In 0.05314 8.80644 3.00054 -0.009063 -0.01535 -0.073087 -In 8.78421 2.92933 0.00089 -0.005439 -0.013708 -0.003902 -In 8.80644 0.05314 3.00054 -0.01535 -0.009063 -0.073087 -In 2.94707 8.78057 5.80215 -0.094957 -0.020627 0.044431 -In 2.9182 5.85333 8.76998 -0.017914 -0.009486 -0.015218 -In 8.78057 2.94707 5.80215 -0.020627 -0.094957 0.044431 -In 5.85333 2.9182 8.76998 -0.009486 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5.82968 0.006974 0.005989 0.05185 -In 5.86233 11.70487 5.82968 0.005989 0.006974 0.05185 -In 5.79612 5.79612 0.04986 0.021739 0.021739 -0.038838 -In 5.83895 5.83895 5.82901 -0.028692 -0.028692 0.029464 -In 2.9295 0.00257 8.76797 0.009315 0.00513 0.001779 -In 2.92826 8.78376 0.00082 -0.000755 0.003022 -0.021105 -In 0.00257 2.9295 8.76797 0.00513 0.009315 0.001779 -In 0.05208 8.80587 2.99465 1.4e-5 -0.009804 0.0014 -In 8.78376 2.92826 0.00082 0.003022 -0.000755 -0.021105 -In 8.80587 0.05208 2.99465 -0.009804 1.4e-5 0.0014 -In 2.93957 8.77945 5.8048 -0.00687 0.004357 0.033436 -In 2.9169 5.85269 8.76895 0.000322 -0.007132 0.003286 -In 8.77945 2.93957 5.8048 0.004357 -0.00687 0.033436 -In 5.85269 2.9169 8.76895 -0.007132 0.000322 0.003286 -In 8.75416 5.80556 2.99226 0.01277 0.00719 -0.000571 -In 5.80556 8.75416 2.99226 0.00719 0.01277 -0.000571 -In 2.93371 2.93371 0.00455 0.000774 0.000774 -0.057954 -In 2.93894 0.01764 2.91724 0.001873 0.012872 -0.021018 -In 0.01764 2.93894 2.91724 0.012872 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8.77311 5.78548 8.71583 -0.007024 -0.007199 -0.002204 -In 5.78548 8.77311 8.71583 -0.007199 -0.007024 -0.002204 -In 0.05576 0.05576 0.04118 0.003413 0.003413 0.007115 -In 0.02139 0.02139 5.84013 0.004008 0.004008 0.007938 -In 11.68678 5.87527 11.66715 0.006763 -0.001847 0.001893 -In 5.87527 11.68678 11.66715 -0.001847 0.006763 0.001893 -In 11.70524 5.86242 5.84065 6.0e-5 -0.00446 -0.00211 -In 5.86242 11.70524 5.84065 -0.00446 6.0e-5 -0.00211 -In 5.80072 5.80072 0.04039 -0.003328 -0.003328 0.011802 -In 5.8319 5.8319 5.83814 0.002308 0.002308 0.01297 -In 2.93169 0.00386 8.77006 0.006784 -0.000242 -0.007889 -In 2.92764 8.78382 -0.00415 -0.001235 -0.007887 0.009555 -In 0.00386 2.93169 8.77006 -0.000242 0.006784 -0.007889 -In 0.04963 8.80703 2.99272 -0.006001 -0.008259 -0.003808 -In 8.78382 2.92764 -0.00415 -0.007887 -0.001235 0.009555 -In 8.80703 0.04963 2.99272 -0.008259 -0.006001 -0.003808 -In 2.93361 8.78292 5.80958 -0.007663 -0.009777 0.003003 -In 2.91813 5.85129 8.77155 0.004159 0.004879 -0.011613 -In 8.78292 2.93361 5.80958 -0.009777 -0.007663 0.003003 -In 5.85129 2.91813 8.77155 0.004879 0.004159 -0.011613 -In 8.75615 5.80818 2.99025 0.002682 0.004551 0.000265 -In 5.80818 8.75615 2.99025 0.004551 0.002682 0.000265 -In 2.93022 2.93022 -0.01007 -0.003223 -0.003223 -0.008271 -In 2.93981 0.0196 2.91071 0.001159 -0.003999 -0.007358 -In 0.0196 2.93981 2.91071 -0.003999 0.001159 -0.007358 -In 2.92963 2.92963 5.85519 -0.005123 -0.005123 0.002574 -In 2.91539 5.8379 2.9077 -0.000971 0.002562 -0.000189 -In 5.8379 2.91539 2.9077 0.002562 -0.000971 -0.000189 -P 8.7822 8.7822 9.80558 0.002625 0.002625 -0.03448 -P 10.45482 10.45482 10.0601 0.003266 0.003266 0.015437 -P 10.25587 7.30792 7.31232 0.002445 -0.004238 -0.004005 -P 7.30792 10.25587 7.31232 -0.004238 0.002445 -0.004005 -P 7.11015 7.11015 10.06174 -0.001065 -0.001065 0.012855 -P 1.51334 10.26304 7.2574 -0.004266 -0.004362 0.000118 -P 1.46499 7.33047 10.23393 0.012105 -0.005103 0.006869 -P 10.26304 1.51334 7.2574 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0.00233 0.001911 0.001911 0.001911 -In 0.03826 0.03826 5.87889 0.028883 0.028883 0.034058 -In 0.03826 5.87889 0.03826 0.028883 0.034058 0.028883 -In 5.87889 0.03826 0.03826 0.034058 0.028883 0.028883 -In 11.67447 5.83679 5.83679 0.046081 0.078607 0.078607 -In 5.83679 11.67447 5.83679 0.078607 0.046081 0.078607 -In 5.83679 5.83679 11.67447 0.078607 0.078607 0.046081 -In 5.93554 5.93554 5.93554 -0.032013 -0.032013 -0.032013 -In 2.94015 0.01963 8.79105 -0.344383 0.283712 -0.195686 -In 2.94015 8.79105 0.01963 -0.344383 -0.195686 0.283712 -In 0.01963 2.94015 8.79105 0.283712 -0.344383 -0.195686 -In 0.01963 8.79105 2.94015 0.283712 -0.195686 -0.344383 -In 8.79105 2.94015 0.01963 -0.195686 -0.344383 0.283712 -In 8.79105 0.01963 2.94015 -0.195686 0.283712 -0.344383 -In 2.93019 8.78423 5.8532 -0.359562 0.085366 -0.204977 -In 2.93019 5.8532 8.78423 -0.359562 -0.204977 0.085366 -In 8.78423 2.93019 5.8532 0.085366 -0.359562 -0.204977 -In 5.8532 2.93019 8.78423 -0.204977 -0.359562 0.085366 -In 8.78423 5.8532 2.93019 0.085366 -0.204977 -0.359562 -In 5.8532 8.78423 2.93019 -0.204977 0.085366 -0.359562 -In 2.93197 2.93197 0.00964 -0.070307 -0.070307 -0.028915 -In 2.93197 0.00964 2.93197 -0.070307 -0.028915 -0.070307 -In 0.00964 2.93197 2.93197 -0.028915 -0.070307 -0.070307 -In 2.94335 2.94335 5.85161 0.054935 0.054935 0.059268 -In 2.94335 5.85161 2.94335 0.054935 0.059268 0.054935 -In 5.85161 2.94335 2.94335 0.059268 0.054935 0.054935 -P 8.1121 8.1121 8.1121 -0.052193 -0.052193 -0.052193 -P 10.24818 10.24818 10.24818 0.002756 0.002756 0.002756 -P 10.21589 7.37923 7.37923 -0.03604 -0.033356 -0.033356 -P 7.37923 10.21589 7.37923 -0.033356 -0.03604 -0.033356 -P 7.37923 7.37923 10.21589 -0.033356 -0.033356 -0.03604 -P 1.48682 10.25934 7.32235 0.033449 0.00311 0.016102 -P 1.48682 7.32235 10.25934 0.033449 0.016102 0.00311 -P 10.25934 1.48682 7.32235 0.00311 0.033449 0.016102 -P 10.25934 7.32235 1.48682 0.00311 0.016102 0.033449 -P 7.32235 1.48682 10.25934 0.016102 0.033449 0.00311 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1.49176 4.39882 1.49176 0.003987 0.003131 0.003987 -P 4.39882 1.49176 1.49176 0.003131 0.003987 0.003987 -P 4.45051 4.45051 4.45051 0.006746 0.006746 0.006746 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39790042 stress="0.52105 -0.01208 -0.01208 -0.01208 0.52105 -0.01208 -0.01208 -0.01208 0.52105" pbc="T T T" -In 0.03857 8.80282 8.80282 -0.005078 -0.00889 -0.00889 -In 8.80282 0.03857 8.80282 -0.00889 -0.005078 -0.00889 -In 8.80282 8.80282 0.03857 -0.00889 -0.00889 -0.005078 -In 8.83143 8.83143 5.59755 -0.01134 -0.01134 0.002387 -In 8.83143 5.59755 8.83143 -0.01134 0.002387 -0.01134 -In 5.59755 8.83143 8.83143 0.002387 -0.01134 -0.01134 -In -0.00932 -0.00932 -0.00932 0.005672 0.005672 0.005672 -In 0.04392 0.04392 5.88172 -0.010122 -0.010122 -0.005201 -In 0.04392 5.88172 0.04392 -0.010122 -0.005201 -0.010122 -In 5.88172 0.04392 0.04392 -0.005201 -0.010122 -0.010122 -In 11.68389 5.84886 5.84886 -0.00276 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2.93684 2.93684 -0.006059 -0.002591 -0.002591 -In 2.95885 2.95885 5.85097 0.008531 0.008531 0.002684 -In 2.95885 5.85097 2.95885 0.008531 0.002684 0.008531 -In 5.85097 2.95885 2.95885 0.002684 0.008531 0.008531 -P 8.11648 8.11648 8.11648 0.002306 0.002306 0.002306 -P 10.23976 10.23976 10.23976 0.006787 0.006787 0.006787 -P 10.22671 7.37254 7.37254 0.002023 -0.004975 -0.004975 -P 7.37254 10.22671 7.37254 -0.004975 0.002023 -0.004975 -P 7.37254 7.37254 10.22671 -0.004975 -0.004975 0.002023 -P 1.47961 10.25885 7.32508 0.00687 0.001237 0.002595 -P 1.47961 7.32508 10.25885 0.00687 0.002595 0.001237 -P 10.25885 1.47961 7.32508 0.001237 0.00687 0.002595 -P 10.25885 7.32508 1.47961 0.001237 0.002595 0.00687 -P 7.32508 1.47961 10.25885 0.002595 0.00687 0.001237 -P 7.32508 10.25885 1.47961 0.002595 0.001237 0.00687 -P 10.33555 10.33555 4.324 0.006196 0.006196 -0.004562 -P 10.33555 4.324 10.33555 0.006196 -0.004562 0.006196 -P 4.324 10.33555 10.33555 -0.004562 0.006196 0.006196 -P 7.31147 7.31147 4.31982 0.007698 0.007698 -0.003779 -P 7.31147 4.31982 7.31147 0.007698 -0.003779 0.007698 -P 4.31982 7.31147 7.31147 -0.003779 0.007698 0.007698 -P 1.47022 1.47022 10.27195 -0.007069 -0.007069 0.005561 -P 1.47022 10.27195 1.47022 -0.007069 0.005561 -0.007069 -P 10.27195 1.47022 1.47022 0.005561 -0.007069 -0.007069 -P 1.45168 7.30693 4.39005 -0.00215 0.0077 0.001342 -P 1.45168 4.39005 7.30693 -0.00215 0.001342 0.0077 -P 7.30693 1.45168 4.39005 0.0077 -0.00215 0.001342 -P 4.39005 1.45168 7.30693 0.001342 -0.00215 0.0077 -P 7.30693 4.39005 1.45168 0.0077 0.001342 -0.00215 -P 4.39005 7.30693 1.45168 0.001342 0.0077 -0.00215 -P 10.23172 4.38308 4.38308 -0.001741 0.001457 0.001457 -P 4.38308 10.23172 4.38308 0.001457 -0.001741 0.001457 -P 4.38308 4.38308 10.23172 0.001457 0.001457 -0.001741 -P 1.49195 1.49195 4.39944 0.006172 0.006172 6.7e-5 -P 1.49195 4.39944 1.49195 0.006172 6.7e-5 0.006172 -P 4.39944 1.49195 1.49195 6.7e-5 0.006172 0.006172 -P 4.45219 4.45219 4.45219 -0.001254 -0.001254 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5.93765 5.93765 0.001355 0.001355 0.001355 -In 2.90661 0.04019 8.782 -0.000475 -0.000979 0.001223 -In 2.90661 8.782 0.04019 -0.000475 0.001223 -0.000979 -In 0.04019 2.90661 8.782 -0.000979 -0.000475 0.001223 -In 0.04019 8.782 2.90661 -0.000979 0.001223 -0.000475 -In 8.782 2.90661 0.04019 0.001223 -0.000475 -0.000979 -In 8.782 0.04019 2.90661 0.001223 -0.000979 -0.000475 -In 2.89336 8.78838 5.83041 0.001337 0.001231 -0.000865 -In 2.89336 5.83041 8.78838 0.001337 -0.000865 0.001231 -In 8.78838 2.89336 5.83041 0.001231 0.001337 -0.000865 -In 5.83041 2.89336 8.78838 -0.000865 0.001337 0.001231 -In 8.78838 5.83041 2.89336 0.001231 -0.000865 0.001337 -In 5.83041 8.78838 2.89336 -0.000865 0.001231 0.001337 -In 2.93704 2.93704 0.01692 -0.001386 -0.001386 -0.000491 -In 2.93704 0.01692 2.93704 -0.001386 -0.000491 -0.001386 -In 0.01692 2.93704 2.93704 -0.000491 -0.001386 -0.001386 -In 2.95992 2.95992 5.85154 0.003796 0.003796 0.003606 -In 2.95992 5.85154 2.95992 0.003796 0.003606 0.003796 -In 5.85154 2.95992 2.95992 0.003606 0.003796 0.003796 -P 8.11765 8.11765 8.11765 0.001054 0.001054 0.001054 -P 10.23992 10.23992 10.23992 0.001478 0.001478 0.001478 -P 10.22694 7.37163 7.37163 0.00267 -0.004255 -0.004255 -P 7.37163 10.22694 7.37163 -0.004255 0.00267 -0.004255 -P 7.37163 7.37163 10.22694 -0.004255 -0.004255 0.00267 -P 1.48011 10.25888 7.32496 0.001278 0.001848 0.001725 -P 1.48011 7.32496 10.25888 0.001278 0.001725 0.001848 -P 10.25888 1.48011 7.32496 0.001848 0.001278 0.001725 -P 10.25888 7.32496 1.48011 0.001848 0.001725 0.001278 -P 7.32496 1.48011 10.25888 0.001725 0.001278 0.001848 -P 7.32496 10.25888 1.48011 0.001725 0.001848 0.001278 -P 10.33544 10.33544 4.32366 -0.002736 -0.002736 0.002034 -P 10.33544 4.32366 10.33544 -0.002736 0.002034 -0.002736 -P 4.32366 10.33544 10.33544 0.002034 -0.002736 -0.002736 -P 7.31199 7.31199 4.31883 -0.002362 -0.002362 -0.00244 -P 7.31199 4.31883 7.31199 -0.002362 -0.00244 -0.002362 -P 4.31883 7.31199 7.31199 -0.00244 -0.002362 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energy=-312.39815083 stress="0.51665 0.05868 0.05868 0.05868 0.51665 0.05868 0.05868 0.05868 0.51665" pbc="T T T" -In 0.03888 8.80137 8.80137 -0.008479 0.000254 0.000254 -In 8.80137 0.03888 8.80137 0.000254 -0.008479 0.000254 -In 8.80137 8.80137 0.03888 0.000254 0.000254 -0.008479 -In 8.82968 8.82968 5.59795 0.00712 0.00712 -0.001991 -In 8.82968 5.59795 8.82968 0.00712 -0.001991 0.00712 -In 5.59795 8.82968 8.82968 -0.001991 0.00712 0.00712 -In -0.00895 -0.00895 -0.00895 -0.002413 -0.002413 -0.002413 -In 0.04288 0.04288 5.88105 0.000111 0.000111 -0.002339 -In 0.04288 5.88105 0.04288 0.000111 -0.002339 0.000111 -In 5.88105 0.04288 0.04288 -0.002339 0.000111 0.000111 -In 11.68469 5.84812 5.84812 -0.001579 -0.000541 -0.000541 -In 5.84812 11.68469 5.84812 -0.000541 -0.001579 -0.000541 -In 5.84812 5.84812 11.68469 -0.000541 -0.000541 -0.001579 -In 5.93806 5.93806 5.93806 0.000672 0.000672 0.000672 -In 2.90637 0.04016 8.78226 -0.000159 -0.001173 0.000702 -In 2.90637 8.78226 0.04016 -0.000159 0.000702 -0.001173 -In 0.04016 2.90637 8.78226 -0.001173 -0.000159 0.000702 -In 0.04016 8.78226 2.90637 -0.001173 0.000702 -0.000159 -In 8.78226 2.90637 0.04016 0.000702 -0.000159 -0.001173 -In 8.78226 0.04016 2.90637 0.000702 -0.001173 -0.000159 -In 2.89332 8.78843 5.83024 0.000894 0.001117 0.000343 -In 2.89332 5.83024 8.78843 0.000894 0.000343 0.001117 -In 8.78843 2.89332 5.83024 0.001117 0.000894 0.000343 -In 5.83024 2.89332 8.78843 0.000343 0.000894 0.001117 -In 8.78843 5.83024 2.89332 0.001117 0.000343 0.000894 -In 5.83024 8.78843 2.89332 0.000343 0.001117 0.000894 -In 2.9371 2.9371 0.01686 -0.001086 -0.001086 0.001359 -In 2.9371 0.01686 2.9371 -0.001086 0.001359 -0.001086 -In 0.01686 2.9371 2.9371 0.001359 -0.001086 -0.001086 -In 2.96025 2.96025 5.85172 0.001957 0.001957 0.003702 -In 2.96025 5.85172 2.96025 0.001957 0.003702 0.001957 -In 5.85172 2.96025 2.96025 0.003702 0.001957 0.001957 -P 8.11801 8.11801 8.11801 0.000619 0.000619 0.000619 -P 10.23997 10.23997 10.23997 -0.00018 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1.46975 -0.003634 -0.000826 -0.000826 -P 1.45101 7.30813 4.3895 0.001814 0.001439 0.001827 -P 1.45101 4.3895 7.30813 0.001814 0.001827 0.001439 -P 7.30813 1.45101 4.3895 0.001439 0.001814 0.001827 -P 4.3895 1.45101 7.30813 0.001827 0.001814 0.001439 -P 7.30813 4.3895 1.45101 0.001439 0.001827 0.001814 -P 4.3895 7.30813 1.45101 0.001827 0.001439 0.001814 -P 10.23105 4.38349 4.38349 0.004539 -0.003078 -0.003078 -P 4.38349 10.23105 4.38349 -0.003078 0.004539 -0.003078 -P 4.38349 4.38349 10.23105 -0.003078 -0.003078 0.004539 -P 1.49287 1.49287 4.39999 0.001199 0.001199 0.003625 -P 1.49287 4.39999 1.49287 0.001199 0.003625 0.001199 -P 4.39999 1.49287 1.49287 0.003625 0.001199 0.001199 -P 4.4535 4.4535 4.4535 0.001442 0.001442 0.001442 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818875 stress="0.5083 0.06538 0.06538 0.06538 0.5083 0.06538 0.06538 0.06538 0.5083" pbc="T T T" -In 0.03814 8.80095 8.80095 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2.90604 0.04002 -0.001754 0.001755 -0.00038 -In 8.78266 0.04002 2.90604 -0.001754 -0.00038 0.001755 -In 2.89335 8.78861 5.83005 -3.0e-5 0.002532 0.002261 -In 2.89335 5.83005 8.78861 -3.0e-5 0.002261 0.002532 -In 8.78861 2.89335 5.83005 0.002532 -3.0e-5 0.002261 -In 5.83005 2.89335 8.78861 0.002261 -3.0e-5 0.002532 -In 8.78861 5.83005 2.89335 0.002532 0.002261 -3.0e-5 -In 5.83005 8.78861 2.89335 0.002261 0.002532 -3.0e-5 -In 2.93707 2.93707 0.01691 -0.002144 -0.002144 0.005423 -In 2.93707 0.01691 2.93707 -0.002144 0.005423 -0.002144 -In 0.01691 2.93707 2.93707 0.005423 -0.002144 -0.002144 -In 2.96087 2.96087 5.85232 0.000236 0.000236 0.003062 -In 2.96087 5.85232 2.96087 0.000236 0.003062 0.000236 -In 5.85232 2.96087 2.96087 0.003062 0.000236 0.000236 -P 8.11855 8.11855 8.11855 -0.001906 -0.001906 -0.001906 -P 10.24001 10.24001 10.24001 -0.002869 -0.002869 -0.002869 -P 10.22739 7.37057 7.37057 -0.000771 -0.001493 -0.001493 -P 7.37057 10.22739 7.37057 -0.001493 -0.000771 -0.001493 -P 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0.019283 -In 2.95078 2.95078 5.85586 0.031843 0.031843 -0.024269 -In 2.95078 5.85586 2.95078 0.031843 -0.024269 0.031843 -In 5.85586 2.95078 2.95078 -0.024269 0.031843 0.031843 -P 8.10806 8.10806 8.10806 0.006986 0.006986 0.006986 -P 10.24859 10.24859 10.24859 -0.01339 -0.01339 -0.01339 -P 10.2158 7.37632 7.37632 0.042406 -0.008938 -0.008938 -P 7.37632 10.2158 7.37632 -0.008938 0.042406 -0.008938 -P 7.37632 7.37632 10.2158 -0.008938 -0.008938 0.042406 -P 1.48649 10.26007 7.32474 -0.031762 -0.008462 0.012168 -P 1.48649 7.32474 10.26007 -0.031762 0.012168 -0.008462 -P 10.26007 1.48649 7.32474 -0.008462 -0.031762 0.012168 -P 10.26007 7.32474 1.48649 -0.008462 0.012168 -0.031762 -P 7.32474 1.48649 10.26007 0.012168 -0.031762 -0.008462 -P 7.32474 10.26007 1.48649 0.012168 -0.008462 -0.031762 -P 10.34128 10.34128 4.32155 -0.021131 -0.021131 -0.018216 -P 10.34128 4.32155 10.34128 -0.021131 -0.018216 -0.021131 -P 4.32155 10.34128 10.34128 -0.018216 -0.021131 -0.021131 -P 7.30933 7.30933 4.32861 0.021758 0.021758 -0.04667 -P 7.30933 4.32861 7.30933 0.021758 -0.04667 0.021758 -P 4.32861 7.30933 7.30933 -0.04667 0.021758 0.021758 -P 1.46792 1.46792 10.25763 -0.009159 -0.009159 0.050171 -P 1.46792 10.25763 1.46792 -0.009159 0.050171 -0.009159 -P 10.25763 1.46792 1.46792 0.050171 -0.009159 -0.009159 -P 1.45427 7.31222 4.40072 -0.005914 -0.042234 -0.033105 -P 1.45427 4.40072 7.31222 -0.005914 -0.033105 -0.042234 -P 7.31222 1.45427 4.40072 -0.042234 -0.005914 -0.033105 -P 4.40072 1.45427 7.31222 -0.033105 -0.005914 -0.042234 -P 7.31222 4.40072 1.45427 -0.042234 -0.033105 -0.005914 -P 4.40072 7.31222 1.45427 -0.033105 -0.042234 -0.005914 -P 10.2297 4.37922 4.37922 0.02127 0.011163 0.011163 -P 4.37922 10.2297 4.37922 0.011163 0.02127 0.011163 -P 4.37922 4.37922 10.2297 0.011163 0.011163 0.02127 -P 1.48558 1.48558 4.39325 0.025815 0.025815 0.017909 -P 1.48558 4.39325 1.48558 0.025815 0.017909 0.025815 -P 4.39325 1.48558 1.48558 0.017909 0.025815 0.025815 -P 4.44462 4.44462 4.44462 0.00183 0.00183 0.00183 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3920315 stress="0.6048 -0.02096 -0.02096 -0.02096 0.6048 -0.02096 -0.02096 -0.02096 0.6048" pbc="T T T" -In 0.03888 8.80309 8.80309 -0.011544 0.017455 0.017455 -In 8.80309 0.03888 8.80309 0.017455 -0.011544 0.017455 -In 8.80309 8.80309 0.03888 0.017455 0.017455 -0.011544 -In 8.83486 8.83486 5.59424 0.00011 0.00011 -0.007777 -In 8.83486 5.59424 8.83486 0.00011 -0.007777 0.00011 -In 5.59424 8.83486 8.83486 -0.007777 0.00011 0.00011 -In -0.00066 -0.00066 -0.00066 -0.027613 -0.027613 -0.027613 -In 0.04435 0.04435 5.88782 -0.012316 -0.012316 -0.046159 -In 0.04435 5.88782 0.04435 -0.012316 -0.046159 -0.012316 -In 5.88782 0.04435 0.04435 -0.046159 -0.012316 -0.012316 -In 11.67824 5.84896 5.84896 -0.001879 0.002866 0.002866 -In 5.84896 11.67824 5.84896 0.002866 -0.001879 0.002866 -In 5.84896 5.84896 11.67824 0.002866 0.002866 -0.001879 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1.46622 1.46622 10.26245 0.013326 0.013326 0.011346 -P 1.46622 10.26245 1.46622 0.013326 0.011346 0.013326 -P 10.26245 1.46622 1.46622 0.011346 0.013326 0.013326 -P 1.45397 7.3075 4.39775 -0.002215 -0.0029 -0.011534 -P 1.45397 4.39775 7.3075 -0.002215 -0.011534 -0.0029 -P 7.3075 1.45397 4.39775 -0.0029 -0.002215 -0.011534 -P 4.39775 1.45397 7.3075 -0.011534 -0.002215 -0.0029 -P 7.3075 4.39775 1.45397 -0.0029 -0.011534 -0.002215 -P 4.39775 7.3075 1.45397 -0.011534 -0.0029 -0.002215 -P 10.23345 4.37944 4.37944 -0.022808 0.024428 0.024428 -P 4.37944 10.23345 4.37944 0.024428 -0.022808 0.024428 -P 4.37944 4.37944 10.23345 0.024428 0.024428 -0.022808 -P 1.48721 1.48721 4.39463 0.025502 0.025502 0.016082 -P 1.48721 4.39463 1.48721 0.025502 0.016082 0.025502 -P 4.39463 1.48721 1.48721 0.016082 0.025502 0.025502 -P 4.4441 4.4441 4.4441 0.011464 0.011464 0.011464 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39479877 stress="0.56825 0.01193 0.01193 0.01193 0.56825 0.01193 0.01193 0.01193 0.56825" pbc="T T T" -In 0.03765 8.80382 8.80382 -0.004238 0.004415 0.004415 -In 8.80382 0.03765 8.80382 0.004415 -0.004238 0.004415 -In 8.80382 8.80382 0.03765 0.004415 0.004415 -0.004238 -In 8.83489 8.83489 5.59552 -0.00729 -0.00729 -0.004484 -In 8.83489 5.59552 8.83489 -0.00729 -0.004484 -0.00729 -In 5.59552 8.83489 8.83489 -0.004484 -0.00729 -0.00729 -In -0.00281 -0.00281 -0.00281 -0.018642 -0.018642 -0.018642 -In 0.04401 0.04401 5.88556 -0.005731 -0.005731 -0.020663 -In 0.04401 5.88556 0.04401 -0.005731 -0.020663 -0.005731 -In 5.88556 0.04401 0.04401 -0.020663 -0.005731 -0.005731 -In 11.67816 5.84988 5.84988 0.00703 -0.003114 -0.003114 -In 5.84988 11.67816 5.84988 -0.003114 0.00703 -0.003114 -In 5.84988 5.84988 11.67816 -0.003114 -0.003114 0.00703 -In 5.92709 5.92709 5.92709 0.018838 0.018838 0.018838 -In 2.91237 0.04279 8.77682 -0.006277 -0.010337 0.010361 -In 2.91237 8.77682 0.04279 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0.010724 -P 10.26425 1.46671 1.46671 0.011239 0.010724 0.010724 -P 1.45376 7.30627 4.39635 -0.002627 0.004423 -0.011222 -P 1.45376 4.39635 7.30627 -0.002627 -0.011222 0.004423 -P 7.30627 1.45376 4.39635 0.004423 -0.002627 -0.011222 -P 4.39635 1.45376 7.30627 -0.011222 -0.002627 0.004423 -P 7.30627 4.39635 1.45376 0.004423 -0.011222 -0.002627 -P 4.39635 7.30627 1.45376 -0.011222 0.004423 -0.002627 -P 10.2328 4.38107 4.38107 -0.006168 0.006913 0.006913 -P 4.38107 10.2328 4.38107 0.006913 -0.006168 0.006913 -P 4.38107 4.38107 10.2328 0.006913 0.006913 -0.006168 -P 1.48922 1.48922 4.39598 0.008447 0.008447 0.006458 -P 1.48922 4.39598 1.48922 0.008447 0.006458 0.008447 -P 4.39598 1.48922 1.48922 0.006458 0.008447 0.008447 -P 4.44473 4.44473 4.44473 0.011945 0.011945 0.011945 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39546133 stress="0.54187 0.03787 0.03787 0.03787 0.54187 0.03787 0.03787 0.03787 0.54187" pbc="T T T" -In 0.03667 8.8044 8.8044 0.001605 -0.005982 -0.005982 -In 8.8044 0.03667 8.8044 -0.005982 0.001605 -0.005982 -In 8.8044 8.8044 0.03667 -0.005982 -0.005982 0.001605 -In 8.83491 8.83491 5.59653 -0.013192 -0.013192 -0.001818 -In 8.83491 5.59653 8.83491 -0.013192 -0.001818 -0.013192 -In 5.59653 8.83491 8.83491 -0.001818 -0.013192 -0.013192 -In -0.00452 -0.00452 -0.00452 -0.011501 -0.011501 -0.011501 -In 0.04373 0.04373 5.88376 -0.000471 -0.000471 -0.000488 -In 0.04373 5.88376 0.04373 -0.000471 -0.000488 -0.000471 -In 5.88376 0.04373 0.04373 -0.000488 -0.000471 -0.000471 -In 11.6781 5.85061 5.85061 0.014232 -0.007972 -0.007972 -In 5.85061 11.6781 5.85061 -0.007972 0.014232 -0.007972 -In 5.85061 5.85061 11.6781 -0.007972 -0.007972 0.014232 -In 5.92683 5.92683 5.92683 0.029919 0.029919 0.029919 -In 2.91215 0.04241 8.7781 -0.011076 -0.008708 -0.003016 -In 2.91215 8.7781 0.04241 -0.011076 -0.003016 -0.008708 -In 0.04241 2.91215 8.7781 -0.008708 -0.011076 -0.003016 -In 0.04241 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2.36127 11.13494 2.36127 -0.001968 0.001566 -0.001968 -In 11.13494 2.36127 2.36127 0.001566 -0.001968 -0.001968 -In 2.34852 2.34852 5.27533 -0.003396 -0.003396 0.000413 -In 2.34852 5.27533 2.34852 -0.003396 0.000413 -0.003396 -In 5.27533 2.34852 2.34852 0.000413 -0.003396 -0.003396 -P 8.57675 8.57675 8.57675 -0.007256 -0.007256 -0.007256 -P 9.88298 9.88298 9.88298 -0.023578 -0.023578 -0.023578 -P 9.72123 6.67584 6.67584 0.003635 0.000415 0.000415 -P 6.67584 9.72123 6.67584 0.000415 0.003635 0.000415 -P 6.67584 6.67584 9.72123 0.000415 0.000415 0.003635 -P 0.88623 9.67907 6.72184 0.002754 0.005925 -0.006422 -P 0.88623 6.72184 9.67907 0.002754 -0.006422 0.005925 -P 9.67907 0.88623 6.72184 0.005925 0.002754 -0.006422 -P 9.67907 6.72184 0.88623 0.005925 -0.006422 0.002754 -P 6.72184 0.88623 9.67907 -0.006422 0.002754 0.005925 -P 6.72184 9.67907 0.88623 -0.006422 0.005925 0.002754 -P 9.65531 9.65531 3.80908 0.007485 0.007485 0.001513 -P 9.65531 3.80908 9.65531 0.007485 0.001513 0.007485 -P 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3.81112 0.88648 0.88648 -0.005005 -0.000745 -0.000745 -P 3.80737 3.80737 3.80737 -0.003814 -0.003814 -0.003814 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82556106 stress="-2.00683 1.85787 1.85787 1.85787 -2.00683 1.85787 1.85787 1.85787 -2.00683" pbc="T T T" -In 11.18634 8.19981 8.19981 0.015534 0.00368 0.00368 -In 8.19981 11.18634 8.19981 0.00368 0.015534 0.00368 -In 8.19981 8.19981 11.18634 0.00368 0.00368 0.015534 -In 8.20102 8.20102 5.29455 0.000538 0.000538 0.002155 -In 8.20102 5.29455 8.20102 0.000538 0.002155 0.000538 -In 5.29455 8.20102 8.20102 0.002155 0.000538 0.000538 -In 11.32893 11.32893 11.32893 -0.000739 -0.000739 -0.000739 -In 11.12278 11.12278 5.253 0.00865 0.00865 -0.006813 -In 11.12278 5.253 11.12278 0.00865 -0.006813 0.00865 -In 5.253 11.12278 11.12278 -0.006813 0.00865 0.00865 -In 11.10466 5.19855 5.19855 0.00416 0.000991 0.000991 -In 5.19855 11.10466 5.19855 0.000991 0.00416 0.000991 -In 5.19855 5.19855 11.10466 0.000991 0.000991 0.00416 -In 5.26856 5.26856 5.26856 -0.000863 -0.000863 -0.000863 -In 2.35842 11.12092 8.19315 0.004149 0.006067 0.004232 -In 2.35842 8.19315 11.12092 0.004149 0.004232 0.006067 -In 11.12092 2.35842 8.19315 0.006067 0.004149 0.004232 -In 11.12092 8.19315 2.35842 0.006067 0.004232 0.004149 -In 8.19315 2.35842 11.12092 0.004232 0.004149 0.006067 -In 8.19315 11.12092 2.35842 0.004232 0.006067 0.004149 -In 2.33024 8.17305 5.27239 -0.009804 -0.004099 -0.013622 -In 2.33024 5.27239 8.17305 -0.009804 -0.013622 -0.004099 -In 8.17305 2.33024 5.27239 -0.004099 -0.009804 -0.013622 -In 5.27239 2.33024 8.17305 -0.013622 -0.009804 -0.004099 -In 8.17305 5.27239 2.33024 -0.004099 -0.013622 -0.009804 -In 5.27239 8.17305 2.33024 -0.013622 -0.004099 -0.009804 -In 2.35995 2.35995 11.13353 0.004297 0.004297 0.007085 -In 2.35995 11.13353 2.35995 0.004297 0.007085 0.004297 -In 11.13353 2.35995 2.35995 0.007085 0.004297 0.004297 -In 2.34832 2.34832 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82605338 stress="-2.02721 1.80156 1.80156 1.80156 -2.02721 1.80156 1.80156 1.80156 -2.02721" pbc="T T T" -In 11.18752 8.20095 8.20095 0.00897 0.001968 0.001968 -In 8.20095 11.18752 8.20095 0.001968 0.00897 0.001968 -In 8.20095 8.20095 11.18752 0.001968 0.001968 0.00897 -In 8.20106 8.20106 5.29435 0.00552 0.00552 0.001197 -In 8.20106 5.29435 8.20106 0.00552 0.001197 0.00552 -In 5.29435 8.20106 8.20106 0.001197 0.00552 0.00552 -In 11.32843 11.32843 11.32843 -0.009201 -0.009201 -0.009201 -In 11.12454 11.12454 5.25212 0.002555 0.002555 -0.00132 -In 11.12454 5.25212 11.12454 0.002555 -0.00132 0.002555 -In 5.25212 11.12454 11.12454 -0.00132 0.002555 0.002555 -In 11.10361 5.19925 5.19925 0.004986 -0.003123 -0.003123 -In 5.19925 11.10361 5.19925 -0.003123 0.004986 -0.003123 -In 5.19925 5.19925 11.10361 -0.003123 -0.003123 0.004986 -In 5.26865 5.26865 5.26865 -0.003054 -0.003054 -0.003054 -In 2.35941 11.1208 8.19298 0.003488 0.006162 0.000681 -In 2.35941 8.19298 11.1208 0.003488 0.000681 0.006162 -In 11.1208 2.35941 8.19298 0.006162 0.003488 0.000681 -In 11.1208 8.19298 2.35941 0.006162 0.000681 0.003488 -In 8.19298 2.35941 11.1208 0.000681 0.003488 0.006162 -In 8.19298 11.1208 2.35941 0.000681 0.006162 0.003488 -In 2.32988 8.17288 5.27186 -0.002921 -0.000579 -0.007898 -In 2.32988 5.27186 8.17288 -0.002921 -0.007898 -0.000579 -In 8.17288 2.32988 5.27186 -0.000579 -0.002921 -0.007898 -In 5.27186 2.32988 8.17288 -0.007898 -0.002921 -0.000579 -In 8.17288 5.27186 2.32988 -0.000579 -0.007898 -0.002921 -In 5.27186 8.17288 2.32988 -0.007898 -0.000579 -0.002921 -In 2.35929 2.35929 11.13304 -0.001746 -0.001746 0.00211 -In 2.35929 11.13304 2.35929 -0.001746 0.00211 -0.001746 -In 11.13304 2.35929 2.35929 0.00211 -0.001746 -0.001746 -In 2.34814 2.34814 5.27665 0.000989 0.000989 -0.004563 -In 2.34814 5.27665 2.34814 0.000989 -0.004563 0.000989 -In 5.27665 2.34814 2.34814 -0.004563 0.000989 0.000989 -P 8.5714 8.5714 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8.20187 8.20187 5.29429 0.00251 0.00251 0.001558 -In 8.20187 5.29429 8.20187 0.00251 0.001558 0.00251 -In 5.29429 8.20187 8.20187 0.001558 0.00251 0.00251 -In 11.32679 11.32679 11.32679 -0.007674 -0.007674 -0.007674 -In 11.12581 11.12581 5.2516 0.001123 0.001123 0.001717 -In 11.12581 5.2516 11.12581 0.001123 0.001717 0.001123 -In 5.2516 11.12581 11.12581 0.001717 0.001123 0.001123 -In 11.10339 5.19926 5.19926 0.003579 -0.002044 -0.002044 -In 5.19926 11.10339 5.19926 -0.002044 0.003579 -0.002044 -In 5.19926 5.19926 11.10339 -0.002044 -0.002044 0.003579 -In 5.26832 5.26832 5.26832 -0.000191 -0.000191 -0.000191 -In 2.36044 11.12134 8.19278 -0.001087 0.003199 0.001199 -In 2.36044 8.19278 11.12134 -0.001087 0.001199 0.003199 -In 11.12134 2.36044 8.19278 0.003199 -0.001087 0.001199 -In 11.12134 8.19278 2.36044 0.003199 0.001199 -0.001087 -In 8.19278 2.36044 11.12134 0.001199 -0.001087 0.003199 -In 8.19278 11.12134 2.36044 0.001199 0.003199 -0.001087 -In 2.32964 8.17286 5.27094 0.000452 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3.80477 6.71255 0.87136 -0.00336 -0.002508 0.002085 -P 9.6172 3.77019 3.77019 0.000693 -0.002228 -0.002228 -P 3.77019 9.6172 3.77019 -0.002228 0.000693 -0.002228 -P 3.77019 3.77019 9.6172 -0.002228 -0.002228 0.000693 -P 0.88792 0.88792 3.80791 0.000116 0.000116 0.000126 -P 0.88792 3.80791 0.88792 0.000116 0.000126 0.000116 -P 3.80791 0.88792 0.88792 0.000126 0.000116 0.000116 -P 3.80689 3.80689 3.80689 0.000898 0.000898 0.000898 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82654292 stress="-2.0418 1.74358 1.74358 1.74358 -2.0418 1.74358 1.74358 1.74358 -2.0418" pbc="T T T" -In 11.18965 8.20218 8.20218 -0.001148 0.000204 0.000204 -In 8.20218 11.18965 8.20218 0.000204 -0.001148 0.000204 -In 8.20218 8.20218 11.18965 0.000204 0.000204 -0.001148 -In 8.2024 8.2024 5.29431 -0.001043 -0.001043 0.001975 -In 8.2024 5.29431 8.2024 -0.001043 0.001975 -0.001043 -In 5.29431 8.2024 8.2024 0.001975 -0.001043 -0.001043 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0.000101 -In 5.25157 11.12668 11.12668 0.003605 0.000101 0.000101 -In 11.10391 5.19885 5.19885 3.6e-5 -7.0e-6 -7.0e-6 -In 5.19885 11.10391 5.19885 -7.0e-6 3.6e-5 -7.0e-6 -In 5.19885 5.19885 11.10391 -7.0e-6 -7.0e-6 3.6e-5 -In 5.26801 5.26801 5.26801 0.005738 0.005738 0.005738 -In 2.36096 11.12227 8.19281 -0.002549 -0.000531 0.001414 -In 2.36096 8.19281 11.12227 -0.002549 0.001414 -0.000531 -In 11.12227 2.36096 8.19281 -0.000531 -0.002549 0.001414 -In 11.12227 8.19281 2.36096 -0.000531 0.001414 -0.002549 -In 8.19281 2.36096 11.12227 0.001414 -0.002549 -0.000531 -In 8.19281 11.12227 2.36096 0.001414 -0.000531 -0.002549 -In 2.32957 8.17253 5.27006 0.001203 -0.0033 0.001944 -In 2.32957 5.27006 8.17253 0.001203 0.001944 -0.0033 -In 8.17253 2.32957 5.27006 -0.0033 0.001203 0.001944 -In 5.27006 2.32957 8.17253 0.001944 0.001203 -0.0033 -In 8.17253 5.27006 2.32957 -0.0033 0.001944 0.001203 -In 5.27006 8.17253 2.32957 0.001944 -0.0033 0.001203 -In 2.35756 2.35756 11.13246 0.00099 0.00099 0.00174 -In 2.35756 11.13246 2.35756 0.00099 0.00174 0.00099 -In 11.13246 2.35756 2.35756 0.00174 0.00099 0.00099 -In 2.34843 2.34843 5.27475 -0.000676 -0.000676 -0.002878 -In 2.34843 5.27475 2.34843 -0.000676 -0.002878 -0.000676 -In 5.27475 2.34843 2.34843 -0.002878 -0.000676 -0.000676 -P 8.56731 8.56731 8.56731 -0.006611 -0.006611 -0.006611 -P 9.87388 9.87388 9.87388 0.002047 0.002047 0.002047 -P 9.72267 6.67955 6.67955 0.003671 -0.0002 -0.0002 -P 6.67955 9.72267 6.67955 -0.0002 0.003671 -0.0002 -P 6.67955 6.67955 9.72267 -0.0002 -0.0002 0.003671 -P 0.88837 9.68108 6.7202 0.0013 -0.001512 0.000828 -P 0.88837 6.7202 9.68108 0.0013 0.000828 -0.001512 -P 9.68108 0.88837 6.7202 -0.001512 0.0013 0.000828 -P 9.68108 6.7202 0.88837 -0.001512 0.000828 0.0013 -P 6.7202 0.88837 9.68108 0.000828 0.0013 -0.001512 -P 6.7202 9.68108 0.88837 0.000828 -0.001512 0.0013 -P 9.65849 9.65849 3.8111 0.002498 0.002498 -0.002708 -P 9.65849 3.8111 9.65849 0.002498 -0.002708 0.002498 -P 3.8111 9.65849 9.65849 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82340449 stress="-1.95945 1.88326 1.88326 1.88326 -1.95945 1.88326 1.88326 1.88326 -1.95945" pbc="T T T" -In 11.18618 8.19689 8.19689 0.01166 -0.000448 -0.000448 -In 8.19689 11.18618 8.19689 -0.000448 0.01166 -0.000448 -In 8.19689 8.19689 11.18618 -0.000448 -0.000448 0.01166 -In 8.20084 8.20084 5.29631 0.00213 0.00213 -0.003625 -In 8.20084 5.29631 8.20084 0.00213 -0.003625 0.00213 -In 5.29631 8.20084 8.20084 -0.003625 0.00213 0.00213 -In 11.33283 11.33283 11.33283 -0.018058 -0.018058 -0.018058 -In 11.11959 11.11959 5.25325 0.008127 0.008127 -0.003079 -In 11.11959 5.25325 11.11959 0.008127 -0.003079 0.008127 -In 5.25325 11.11959 11.11959 -0.003079 0.008127 0.008127 -In 11.11103 5.19606 5.19606 -0.015378 0.001535 0.001535 -In 5.19606 11.11103 5.19606 0.001535 -0.015378 0.001535 -In 5.19606 5.19606 11.11103 0.001535 0.001535 -0.015378 -In 5.26823 5.26823 5.26823 0.001363 0.001363 0.001363 -In 2.35571 11.12417 8.19561 0.006789 -0.008397 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11.18678 8.19755 8.19755 -0.004642 0.006186 0.006186 -In 8.19755 11.18678 8.19755 0.006186 -0.004642 0.006186 -In 8.19755 8.19755 11.18678 0.006186 0.006186 -0.004642 -In 8.20098 8.20098 5.29575 -0.000418 -0.000418 -0.002458 -In 8.20098 5.29575 8.20098 -0.000418 -0.002458 -0.000418 -In 5.29575 8.20098 8.20098 -0.002458 -0.000418 -0.000418 -In 11.33065 11.33065 11.33065 0.004528 0.004528 0.004528 -In 11.12015 11.12015 5.25356 0.010753 0.010753 -0.005957 -In 11.12015 5.25356 11.12015 0.010753 -0.005957 0.010753 -In 5.25356 11.12015 11.12015 -0.005957 0.010753 0.010753 -In 11.10894 5.19679 5.19679 -0.008326 0.003453 0.003453 -In 5.19679 11.10894 5.19679 0.003453 -0.008326 0.003453 -In 5.19679 5.19679 11.10894 0.003453 0.003453 -0.008326 -In 5.26813 5.26813 5.26813 0.003214 0.003214 0.003214 -In 2.35659 11.12299 8.19481 0.003758 -0.003027 -0.003651 -In 2.35659 8.19481 11.12299 0.003758 -0.003651 -0.003027 -In 11.12299 2.35659 8.19481 -0.003027 0.003758 -0.003651 -In 11.12299 8.19481 2.35659 -0.003027 -0.003651 0.003758 -In 8.19481 2.35659 11.12299 -0.003651 0.003758 -0.003027 -In 8.19481 11.12299 2.35659 -0.003651 -0.003027 0.003758 -In 2.32865 8.17229 5.27037 0.004772 -0.000741 0.006828 -In 2.32865 5.27037 8.17229 0.004772 0.006828 -0.000741 -In 8.17229 2.32865 5.27037 -0.000741 0.004772 0.006828 -In 5.27037 2.32865 8.17229 0.006828 0.004772 -0.000741 -In 8.17229 5.27037 2.32865 -0.000741 0.006828 0.004772 -In 5.27037 8.17229 2.32865 0.006828 -0.000741 0.004772 -In 2.36297 2.36297 11.13694 -0.009196 -0.009196 -0.004292 -In 2.36297 11.13694 2.36297 -0.009196 -0.004292 -0.009196 -In 11.13694 2.36297 2.36297 -0.004292 -0.009196 -0.009196 -In 2.34859 2.34859 5.27445 -0.00576 -0.00576 -0.003173 -In 2.34859 5.27445 2.34859 -0.00576 -0.003173 -0.00576 -In 5.27445 2.34859 2.34859 -0.003173 -0.00576 -0.00576 -P 8.58004 8.58004 8.58004 -0.011165 -0.011165 -0.011165 -P 9.88539 9.88539 9.88539 -0.02819 -0.02819 -0.02819 -P 9.72177 6.67363 6.67363 0.003769 0.007774 0.007774 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8.19775 8.19775 11.18696 0.007701 0.007701 -0.009456 -In 8.20102 8.20102 5.29558 -0.001255 -0.001255 -0.001822 -In 8.20102 5.29558 8.20102 -0.001255 -0.001822 -0.001255 -In 5.29558 8.20102 8.20102 -0.001822 -0.001255 -0.001255 -In 11.33002 11.33002 11.33002 0.012253 0.012253 0.012253 -In 11.12031 11.12031 5.25365 0.011339 0.011339 -0.007025 -In 11.12031 5.25365 11.12031 0.011339 -0.007025 0.011339 -In 5.25365 11.12031 11.12031 -0.007025 0.011339 0.011339 -In 11.10833 5.197 5.197 -0.005534 0.003724 0.003724 -In 5.197 11.10833 5.197 0.003724 -0.005534 0.003724 -In 5.197 5.197 11.10833 0.003724 0.003724 -0.005534 -In 5.26811 5.26811 5.26811 0.003826 0.003826 0.003826 -In 2.35685 11.12265 8.19458 0.002534 -0.000971 -0.002349 -In 2.35685 8.19458 11.12265 0.002534 -0.002349 -0.000971 -In 11.12265 2.35685 8.19458 -0.000971 0.002534 -0.002349 -In 11.12265 8.19458 2.35685 -0.000971 -0.002349 0.002534 -In 8.19458 2.35685 11.12265 -0.002349 0.002534 -0.000971 -In 8.19458 11.12265 2.35685 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6.72224 0.007558 0.007571 -0.0106 -P 0.88585 6.72224 9.67888 0.007558 -0.0106 0.007571 -P 9.67888 0.88585 6.72224 0.007571 0.007558 -0.0106 -P 9.67888 6.72224 0.88585 0.007571 -0.0106 0.007558 -P 6.72224 0.88585 9.67888 -0.0106 0.007558 0.007571 -P 6.72224 9.67888 0.88585 -0.0106 0.007571 0.007558 -P 9.65477 9.65477 3.80812 0.007958 0.007958 0.005128 -P 9.65477 3.80812 9.65477 0.007958 0.005128 0.007958 -P 3.80812 9.65477 9.65477 0.005128 0.007958 0.007958 -P 6.73707 6.73707 3.81461 0.00161 0.00161 -0.012022 -P 6.73707 3.81461 6.73707 0.00161 -0.012022 0.00161 -P 3.81461 6.73707 6.73707 -0.012022 0.00161 0.00161 -P 0.92404 0.92404 9.64382 0.00362 0.00362 -0.005008 -P 0.92404 9.64382 0.92404 0.00362 -0.005008 0.00362 -P 9.64382 0.92404 0.92404 -0.005008 0.00362 0.00362 -P 0.87227 6.71332 3.80162 -0.005237 -0.000978 0.008024 -P 0.87227 3.80162 6.71332 -0.005237 0.008024 -0.000978 -P 6.71332 0.87227 3.80162 -0.000978 -0.005237 0.008024 -P 3.80162 0.87227 6.71332 0.008024 -0.005237 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0.004658 0.084469 0.004658 -In 5.69487 8.78064 8.78064 0.084469 0.004658 0.004658 -In 11.69737 11.69737 11.69737 0.03287 0.03287 0.03287 -In 0.00748 0.00748 5.84628 0.039056 0.039056 0.019327 -In 0.00748 5.84628 0.00748 0.039056 0.019327 0.039056 -In 5.84628 0.00748 0.00748 0.019327 0.039056 0.039056 -In 11.69737 5.8639 5.8639 0.028154 -0.000793 -0.000793 -In 5.8639 11.69737 5.8639 -0.000793 0.028154 -0.000793 -In 5.8639 5.8639 11.69737 -0.000793 -0.000793 0.028154 -In 5.84628 5.84628 5.84628 -0.01313 -0.01313 -0.01313 -In 2.95222 0.02749 8.78765 -0.251427 0.147863 -0.068426 -In 2.95222 8.78765 0.02749 -0.251427 -0.068426 0.147863 -In 0.02749 2.95222 8.78765 0.147863 -0.251427 -0.068426 -In 0.02749 8.78765 2.95222 0.147863 -0.068426 -0.251427 -In 8.78765 2.95222 0.02749 -0.068426 -0.251427 0.147863 -In 8.78765 0.02749 2.95222 -0.068426 0.147863 -0.251427 -In 2.95222 8.77363 5.82627 -0.255628 0.077579 -0.119485 -In 2.95222 5.82627 8.77363 -0.255628 -0.119485 0.077579 -In 8.77363 2.95222 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0.000529 -0.0036 0.000529 -In 5.84956 0.00776 0.00776 -0.0036 0.000529 0.000529 -In 11.68224 5.87998 5.87998 -0.015685 -0.001208 -0.001208 -In 5.87998 11.68224 5.87998 -0.001208 -0.015685 -0.001208 -In 5.87998 5.87998 11.68224 -0.001208 -0.001208 -0.015685 -In 5.84929 5.84929 5.84929 -0.007553 -0.007553 -0.007553 -In 2.9305 0.03997 8.78279 0.005341 0.003426 -0.007841 -In 2.9305 8.78279 0.03997 0.005341 -0.007841 0.003426 -In 0.03997 2.9305 8.78279 0.003426 0.005341 -0.007841 -In 0.03997 8.78279 2.9305 0.003426 -0.007841 0.005341 -In 8.78279 2.9305 0.03997 -0.007841 0.005341 0.003426 -In 8.78279 0.03997 2.9305 -0.007841 0.003426 0.005341 -In 2.92832 8.78208 5.81538 0.003199 0.001094 -0.00857 -In 2.92832 5.81538 8.78208 0.003199 -0.00857 0.001094 -In 8.78208 2.92832 5.81538 0.001094 0.003199 -0.00857 -In 5.81538 2.92832 8.78208 -0.00857 0.003199 0.001094 -In 8.78208 5.81538 2.92832 0.001094 -0.00857 0.003199 -In 5.81538 8.78208 2.92832 -0.00857 0.001094 0.003199 -In 2.92748 2.92748 0.00421 -0.003624 -0.003624 0.001623 -In 2.92748 0.00421 2.92748 -0.003624 0.001623 -0.003624 -In 0.00421 2.92748 2.92748 0.001623 -0.003624 -0.003624 -In 2.92722 2.92722 5.85273 0.00804 0.00804 -0.007192 -In 2.92722 5.85273 2.92722 0.00804 -0.007192 0.00804 -In 5.85273 2.92722 2.92722 -0.007192 0.00804 0.00804 -P 8.80691 8.80691 8.80691 0.029083 0.029083 0.029083 -P 10.15143 10.15143 10.15143 0.00494 0.00494 0.00494 -P 10.15848 7.40807 7.40807 0.01827 0.000689 0.000689 -P 7.40807 10.15848 7.40807 0.000689 0.01827 0.000689 -P 7.40807 7.40807 10.15848 0.000689 0.000689 0.01827 -P 1.51082 10.27824 7.28799 0.00618 -0.009845 -0.006048 -P 1.51082 7.28799 10.27824 0.00618 -0.006048 -0.009845 -P 10.27824 1.51082 7.28799 -0.009845 0.00618 -0.006048 -P 10.27824 7.28799 1.51082 -0.009845 -0.006048 0.00618 -P 7.28799 1.51082 10.27824 -0.006048 0.00618 -0.009845 -P 7.28799 10.27824 1.51082 -0.006048 -0.009845 0.00618 -P 10.27611 10.27611 4.34916 -0.001428 -0.001428 -0.000546 -P 10.27611 4.34916 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5.85047 -0.010506 -0.010506 -0.010506 -In 2.93015 0.0407 8.78267 0.009535 -0.000603 -0.011354 -In 2.93015 8.78267 0.0407 0.009535 -0.011354 -0.000603 -In 0.0407 2.93015 8.78267 -0.000603 0.009535 -0.011354 -In 0.0407 8.78267 2.93015 -0.000603 -0.011354 0.009535 -In 8.78267 2.93015 0.0407 -0.011354 0.009535 -0.000603 -In 8.78267 0.0407 2.93015 -0.011354 -0.000603 0.009535 -In 2.92807 8.78197 5.81426 0.001844 -0.000174 -0.009331 -In 2.92807 5.81426 8.78197 0.001844 -0.009331 -0.000174 -In 8.78197 2.92807 5.81426 -0.000174 0.001844 -0.009331 -In 5.81426 2.92807 8.78197 -0.009331 0.001844 -0.000174 -In 8.78197 5.81426 2.92807 -0.000174 -0.009331 0.001844 -In 5.81426 8.78197 2.92807 -0.009331 -0.000174 0.001844 -In 2.92758 2.92758 0.00435 -0.004095 -0.004095 0.004054 -In 2.92758 0.00435 2.92758 -0.004095 0.004054 -0.004095 -In 0.00435 2.92758 2.92758 0.004054 -0.004095 -0.004095 -In 2.92749 2.92749 5.85363 0.010408 0.010408 -0.012081 -In 2.92749 5.85363 2.92749 0.010408 -0.012081 0.010408 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1.45773 1.45773 10.25758 0.004036 0.004036 -0.003485 -P 1.45773 10.25758 1.45773 0.004036 -0.003485 0.004036 -P 10.25758 1.45773 1.45773 -0.003485 0.004036 0.004036 -P 1.46024 7.30438 4.39535 0.005952 -0.006883 -2.7e-5 -P 1.46024 4.39535 7.30438 0.005952 -2.7e-5 -0.006883 -P 7.30438 1.46024 4.39535 -0.006883 0.005952 -2.7e-5 -P 4.39535 1.46024 7.30438 -2.7e-5 0.005952 -0.006883 -P 7.30438 4.39535 1.46024 -0.006883 -2.7e-5 0.005952 -P 4.39535 7.30438 1.46024 -2.7e-5 -0.006883 0.005952 -P 10.26038 4.3929 4.3929 -0.002186 -0.006865 -0.006865 -P 4.3929 10.26038 4.3929 -0.006865 -0.002186 -0.006865 -P 4.3929 4.3929 10.26038 -0.006865 -0.006865 -0.002186 -P 1.46619 1.46619 4.3884 0.011092 0.011092 -0.000848 -P 1.46619 4.3884 1.46619 0.011092 -0.000848 0.011092 -P 4.3884 1.46619 1.46619 -0.000848 0.011092 0.011092 -P 4.38976 4.38976 4.38976 -0.011574 -0.011574 -0.011574 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69952052 stress="1.37668 -0.13244 -0.13244 -0.13244 1.37668 -0.13244 -0.13244 -0.13244 1.37668" pbc="T T T" -In 0.17335 8.77624 8.77624 -0.007441 -0.008921 -0.008921 -In 8.77624 0.17335 8.77624 -0.008921 -0.007441 -0.008921 -In 8.77624 8.77624 0.17335 -0.008921 -0.008921 -0.007441 -In 8.78167 8.78167 5.70016 -0.004936 -0.004936 0.037457 -In 8.78167 5.70016 8.78167 -0.004936 0.037457 -0.004936 -In 5.70016 8.78167 8.78167 0.037457 -0.004936 -0.004936 -In 11.68811 11.68811 11.68811 0.017164 0.017164 0.017164 -In 0.00607 0.00607 5.84825 -0.000155 -0.000155 -0.011548 -In 0.00607 5.84825 0.00607 -0.000155 -0.011548 -0.000155 -In 5.84825 0.00607 0.00607 -0.011548 -0.000155 -0.000155 -In 11.67403 5.88343 5.88343 -0.022803 0.000198 0.000198 -In 5.88343 11.67403 5.88343 0.000198 -0.022803 0.000198 -In 5.88343 5.88343 11.67403 0.000198 0.000198 -0.022803 -In 5.85153 5.85153 5.85153 -0.012172 -0.012172 -0.012172 -In 2.93016 0.04182 8.78191 0.012168 -0.009214 -0.012751 -In 2.93016 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8.77975 5.7102 8.77975 0.003387 0.01986 0.003387 -In 5.7102 8.77975 8.77975 0.01986 0.003387 0.003387 -In 11.69572 11.69572 11.69572 0.025978 0.025978 0.025978 -In 0.00537 0.00537 5.84449 0.003337 0.003337 0.002832 -In 0.00537 5.84449 0.00537 0.003337 0.002832 0.003337 -In 5.84449 0.00537 0.00537 0.002832 0.003337 0.003337 -In 11.6634 5.88477 5.88477 0.017424 -0.018915 -0.018915 -In 5.88477 11.6634 5.88477 -0.018915 0.017424 -0.018915 -In 5.88477 5.88477 11.6634 -0.018915 -0.018915 0.017424 -In 5.84936 5.84936 5.84936 0.00012 0.00012 0.00012 -In 2.9337 0.04044 8.77767 0.008725 -0.00741 -0.004351 -In 2.9337 8.77767 0.04044 0.008725 -0.004351 -0.00741 -In 0.04044 2.9337 8.77767 -0.00741 0.008725 -0.004351 -In 0.04044 8.77767 2.9337 -0.00741 -0.004351 0.008725 -In 8.77767 2.9337 0.04044 -0.004351 0.008725 -0.00741 -In 8.77767 0.04044 2.9337 -0.004351 -0.00741 0.008725 -In 2.9285 8.77963 5.80835 0.006025 -0.010098 0.004536 -In 2.9285 5.80835 8.77963 0.006025 0.004536 -0.010098 -In 8.77963 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11.70268 0.02472 0.02472 0.02472 -In 0.0062 0.0062 5.84332 -0.01591 -0.01591 -0.006173 -In 0.0062 5.84332 0.0062 -0.01591 -0.006173 -0.01591 -In 5.84332 0.0062 0.0062 -0.006173 -0.01591 -0.01591 -In 11.66091 5.88313 5.88313 -0.000111 -0.018458 -0.018458 -In 5.88313 11.66091 5.88313 -0.018458 -0.000111 -0.018458 -In 5.88313 5.88313 11.66091 -0.018458 -0.018458 -0.000111 -In 5.84782 5.84782 5.84782 0.011984 0.011984 0.011984 -In 2.93639 0.03919 8.7754 0.011664 -0.015675 -0.01304 -In 2.93639 8.7754 0.03919 0.011664 -0.01304 -0.015675 -In 0.03919 2.93639 8.7754 -0.015675 0.011664 -0.01304 -In 0.03919 8.7754 2.93639 -0.015675 -0.01304 0.011664 -In 8.7754 2.93639 0.03919 -0.01304 0.011664 -0.015675 -In 8.7754 0.03919 2.93639 -0.01304 -0.015675 0.011664 -In 2.92997 8.77725 5.80666 -0.003909 -0.010186 0.013211 -In 2.92997 5.80666 8.77725 -0.003909 0.013211 -0.010186 -In 8.77725 2.92997 5.80666 -0.010186 -0.003909 0.013211 -In 5.80666 2.92997 8.77725 0.013211 -0.003909 -0.010186 -In 8.77725 5.80666 2.92997 -0.010186 0.013211 -0.003909 -In 5.80666 8.77725 2.92997 0.013211 -0.010186 -0.003909 -In 2.92461 2.92461 0.00998 -0.005288 -0.005288 -0.017309 -In 2.92461 0.00998 2.92461 -0.005288 -0.017309 -0.005288 -In 0.00998 2.92461 2.92461 -0.017309 -0.005288 -0.005288 -In 2.93113 2.93113 5.85216 -0.002374 -0.002374 0.000334 -In 2.93113 5.85216 2.93113 -0.002374 0.000334 -0.002374 -In 5.85216 2.93113 2.93113 0.000334 -0.002374 -0.002374 -P 8.85725 8.85725 8.85725 0.016763 0.016763 0.016763 -P 10.16171 10.16171 10.16171 0.024385 0.024385 0.024385 -P 10.16705 7.41159 7.41159 0.03322 0.000164 0.000164 -P 7.41159 10.16705 7.41159 0.000164 0.03322 0.000164 -P 7.41159 7.41159 10.16705 0.000164 0.000164 0.03322 -P 1.51576 10.27907 7.27802 0.003943 -0.005115 0.003248 -P 1.51576 7.27802 10.27907 0.003943 0.003248 -0.005115 -P 10.27907 1.51576 7.27802 -0.005115 0.003943 0.003248 -P 10.27907 7.27802 1.51576 -0.005115 0.003248 0.003943 -P 7.27802 1.51576 10.27907 0.003248 0.003943 -0.005115 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8.76024 0.060599 -0.130732 0.060599 -In 8.76024 8.76024 0.12597 0.060599 0.060599 -0.130732 -In 8.80156 8.80156 5.87085 0.035307 0.035307 -0.039693 -In 8.80156 5.87085 8.80156 0.035307 -0.039693 0.035307 -In 5.87085 8.80156 8.80156 -0.039693 0.035307 0.035307 -In 0.10638 0.10638 0.10638 -0.014904 -0.014904 -0.014904 -In 0.00572 0.00572 5.83534 0.00533 0.00533 -0.030338 -In 0.00572 5.83534 0.00572 0.00533 -0.030338 0.00533 -In 5.83534 0.00572 0.00572 -0.030338 0.00533 0.00533 -In 11.69231 5.78646 5.78646 0.041401 0.000779 0.000779 -In 5.78646 11.69231 5.78646 0.000779 0.041401 0.000779 -In 5.78646 5.78646 11.69231 0.000779 0.000779 0.041401 -In 5.83984 5.83984 5.83984 0.041647 0.041647 0.041647 -In 2.94692 0.01453 8.75778 0.034124 -0.028473 0.032217 -In 2.94692 8.75778 0.01453 0.034124 0.032217 -0.028473 -In 0.01453 2.94692 8.75778 -0.028473 0.034124 0.032217 -In 0.01453 8.75778 2.94692 -0.028473 0.032217 0.034124 -In 8.75778 2.94692 0.01453 0.032217 0.034124 -0.028473 -In 8.75778 0.01453 2.94692 0.032217 -0.028473 0.034124 -In 2.93135 8.74045 5.843 -0.007787 0.002469 0.011847 -In 2.93135 5.843 8.74045 -0.007787 0.011847 0.002469 -In 8.74045 2.93135 5.843 0.002469 -0.007787 0.011847 -In 5.843 2.93135 8.74045 0.011847 -0.007787 0.002469 -In 8.74045 5.843 2.93135 0.002469 0.011847 -0.007787 -In 5.843 8.74045 2.93135 0.011847 0.002469 -0.007787 -In 2.93154 2.93154 -0.02806 -0.084366 -0.084366 0.080624 -In 2.93154 -0.02806 2.93154 -0.084366 0.080624 -0.084366 -In -0.02806 2.93154 2.93154 0.080624 -0.084366 -0.084366 -In 2.91869 2.91869 5.82147 -0.020733 -0.020733 0.039901 -In 2.91869 5.82147 2.91869 -0.020733 0.039901 -0.020733 -In 5.82147 2.91869 2.91869 0.039901 -0.020733 -0.020733 -P 9.03828 9.03828 9.03828 0.01763 0.01763 0.01763 -P 10.32732 10.32732 10.32732 0.12841 0.12841 0.12841 -P 10.31451 7.27806 7.27806 -0.063568 0.036614 0.036614 -P 7.27806 10.31451 7.27806 0.036614 -0.063568 0.036614 -P 7.27806 7.27806 10.31451 0.036614 0.036614 -0.063568 -P 1.49975 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stress="-1.99781 1.27597 1.27597 1.27597 -1.99781 1.27597 1.27597 1.27597 -1.99781" pbc="T T T" -In 0.06895 8.77074 8.77074 0.099978 0.011074 0.011074 -In 8.77074 0.06895 8.77074 0.011074 0.099978 0.011074 -In 8.77074 8.77074 0.06895 0.011074 0.011074 0.099978 -In 8.80705 8.80705 5.8962 -0.040858 -0.040858 -0.069321 -In 8.80705 5.8962 8.80705 -0.040858 -0.069321 -0.040858 -In 5.8962 8.80705 8.80705 -0.069321 -0.040858 -0.040858 -In 0.13352 0.13352 0.13352 0.068085 0.068085 0.068085 -In 0.0014 0.0014 5.82925 0.015475 0.015475 0.037285 -In 0.0014 5.82925 0.0014 0.015475 0.037285 0.015475 -In 5.82925 0.0014 0.0014 0.037285 0.015475 0.015475 -In 0.00645 5.75759 5.75759 -0.160947 0.120075 0.120075 -In 5.75759 0.00645 5.75759 0.120075 -0.160947 0.120075 -In 5.75759 5.75759 0.00645 0.120075 0.120075 -0.160947 -In 5.85246 5.85246 5.85246 -0.017403 -0.017403 -0.017403 -In 2.95307 -0.00354 8.7636 -0.073994 0.004052 -0.005465 -In 2.95307 8.7636 -0.00354 -0.073994 -0.005465 0.004052 -In -0.00354 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8.80593 5.89302 -0.031255 -0.031255 -0.034113 -In 8.80593 5.89302 8.80593 -0.031255 -0.034113 -0.031255 -In 5.89302 8.80593 8.80593 -0.034113 -0.031255 -0.031255 -In 0.13343 0.13343 0.13343 0.054371 0.054371 0.054371 -In 0.00259 0.00259 5.83077 0.003242 0.003242 0.023929 -In 0.00259 5.83077 0.00259 0.003242 0.023929 0.003242 -In 5.83077 0.00259 0.00259 0.023929 0.003242 0.003242 -In 0.00033 5.76299 5.76299 -0.082902 0.053127 0.053127 -In 5.76299 0.00033 5.76299 0.053127 -0.082902 0.053127 -In 5.76299 5.76299 0.00033 0.053127 0.053127 -0.082902 -In 5.85055 5.85055 5.85055 -0.001334 -0.001334 -0.001334 -In 2.95045 -0.00152 8.76276 -0.037683 -0.006971 -0.002101 -In 2.95045 8.76276 -0.00152 -0.037683 -0.002101 -0.006971 -In -0.00152 2.95045 8.76276 -0.006971 -0.037683 -0.002101 -In -0.00152 8.76276 2.95045 -0.006971 -0.002101 -0.037683 -In 8.76276 2.95045 -0.00152 -0.002101 -0.037683 -0.006971 -In 8.76276 -0.00152 2.95045 -0.002101 -0.006971 -0.037683 -In 2.92784 8.7386 5.85352 -0.020905 0.03943 -0.010562 -In 2.92784 5.85352 8.7386 -0.020905 -0.010562 0.03943 -In 8.7386 2.92784 5.85352 0.03943 -0.020905 -0.010562 -In 5.85352 2.92784 8.7386 -0.010562 -0.020905 0.03943 -In 8.7386 5.85352 2.92784 0.03943 -0.010562 -0.020905 -In 5.85352 8.7386 2.92784 -0.010562 0.03943 -0.020905 -In 2.91707 2.91707 -0.01773 -0.003059 -0.003059 0.010702 -In 2.91707 -0.01773 2.91707 -0.003059 0.010702 -0.003059 -In -0.01773 2.91707 2.91707 0.010702 -0.003059 -0.003059 -In 2.9171 2.9171 5.82939 0.012569 0.012569 0.0179 -In 2.9171 5.82939 2.9171 0.012569 0.0179 0.012569 -In 5.82939 2.9171 2.9171 0.0179 0.012569 0.012569 -P 9.08621 9.08621 9.08621 0.01182 0.01182 0.01182 -P 10.38701 10.38701 10.38701 0.038115 0.038115 0.038115 -P 10.31799 7.25667 7.25667 0.04621 -0.036931 -0.036931 -P 7.25667 10.31799 7.25667 -0.036931 0.04621 -0.036931 -P 7.25667 7.25667 10.31799 -0.036931 -0.036931 0.04621 -P 1.48126 10.25955 7.28921 -0.018237 -0.019533 0.012604 -P 1.48126 7.28921 10.25955 -0.018237 0.012604 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8.74373 -0.017603 -0.008451 0.022602 -In 8.74373 5.85402 2.9242 0.022602 -0.017603 -0.008451 -In 5.85402 8.74373 2.9242 -0.017603 0.022602 -0.008451 -In 2.91203 2.91203 -0.01257 0.016266 0.016266 -0.006782 -In 2.91203 -0.01257 2.91203 0.016266 -0.006782 0.016266 -In -0.01257 2.91203 2.91203 -0.006782 0.016266 0.016266 -In 2.91816 2.91816 5.83462 0.023784 0.023784 0.011943 -In 2.91816 5.83462 2.91816 0.023784 0.011943 0.023784 -In 5.83462 2.91816 2.91816 0.011943 0.023784 0.023784 -P 9.09423 9.09423 9.09423 0.032338 0.032338 0.032338 -P 10.40094 10.40094 10.40094 -0.001249 -0.001249 -0.001249 -P 10.31759 7.25404 7.25404 0.002565 0.010022 0.010022 -P 7.25404 10.31759 7.25404 0.010022 0.002565 0.010022 -P 7.25404 7.25404 10.31759 0.010022 0.010022 0.002565 -P 1.47412 10.25599 7.29452 0.002029 0.006435 -0.011718 -P 1.47412 7.29452 10.25599 0.002029 -0.011718 0.006435 -P 10.25599 1.47412 7.29452 0.006435 0.002029 -0.011718 -P 10.25599 7.29452 1.47412 0.006435 -0.011718 0.002029 -P 7.29452 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stress="-2.13205 1.39527 1.39527 1.39527 -2.13205 1.39527 1.39527 1.39527 -2.13205" pbc="T T T" -In 0.06344 8.77734 8.77734 -0.001408 -0.000829 -0.000829 -In 8.77734 0.06344 8.77734 -0.000829 -0.001408 -0.000829 -In 8.77734 8.77734 0.06344 -0.000829 -0.000829 -0.001408 -In 8.79233 8.79233 5.88525 -0.007166 -0.007166 -0.038591 -In 8.79233 5.88525 8.79233 -0.007166 -0.038591 -0.007166 -In 5.88525 8.79233 8.79233 -0.038591 -0.007166 -0.007166 -In 0.16411 0.16411 0.16411 0.00599 0.00599 0.00599 -In 0.00058 0.00058 5.83648 -0.003557 -0.003557 -0.025802 -In 0.00058 5.83648 0.00058 -0.003557 -0.025802 -0.003557 -In 5.83648 0.00058 0.00058 -0.025802 -0.003557 -0.003557 -In -0.01682 5.76825 5.76825 0.00137 0.013355 0.013355 -In 5.76825 -0.01682 5.76825 0.013355 0.00137 0.013355 -In 5.76825 5.76825 -0.01682 0.013355 0.013355 0.00137 -In 5.85481 5.85481 5.85481 -0.00471 -0.00471 -0.00471 -In 2.94211 -0.01008 8.76353 0.012109 0.00219 0.007988 -In 2.94211 8.76353 -0.01008 0.012109 0.007988 0.00219 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7.2892 4.38293 0.00825 -0.003027 -0.014702 -P 1.45641 4.38293 7.2892 0.00825 -0.014702 -0.003027 -P 7.2892 1.45641 4.38293 -0.003027 0.00825 -0.014702 -P 4.38293 1.45641 7.2892 -0.014702 0.00825 -0.003027 -P 7.2892 4.38293 1.45641 -0.003027 -0.014702 0.00825 -P 4.38293 7.2892 1.45641 -0.014702 -0.003027 0.00825 -P 10.20449 4.33916 4.33916 -0.01735 0.001244 0.001244 -P 4.33916 10.20449 4.33916 0.001244 -0.01735 0.001244 -P 4.33916 4.33916 10.20449 0.001244 0.001244 -0.01735 -P 1.4613 1.4613 4.37579 0.012448 0.012448 0.006712 -P 1.4613 4.37579 1.4613 0.012448 0.006712 0.012448 -P 4.37579 1.4613 1.4613 0.006712 0.012448 0.012448 -P 4.39159 4.39159 4.39159 -0.006612 -0.006612 -0.006612 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82054081 stress="-2.16378 1.42454 1.42454 1.42454 -2.16378 1.42454 1.42454 1.42454 -2.16378" pbc="T T T" -In 0.06407 8.77647 8.77647 -0.023481 0.011963 0.011963 -In 8.77647 0.06407 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8.80531 0.14145 -0.004401 -0.001351 0.004221 -In 8.74396 0.05283 0.07872 -0.001792 -0.00691 0.000445 -In 0.1216 8.82413 5.69206 0.002801 -0.001975 0.000336 -In 11.58325 5.97829 8.84436 0.003281 -0.003075 0.000604 -In 8.80263 0.06542 5.77949 -0.003367 0.001483 0.004235 -In 8.75571 5.74596 0.13957 0.002582 0.002066 0.004105 -In 5.84184 0.01272 8.83009 -0.001068 0.001743 -0.002163 -In 5.80276 8.81685 0.07759 0.006306 0.0026 0.000776 -In 8.73765 5.73263 5.69201 0.002881 -0.000912 -0.00038 -In 5.78936 8.75886 5.78069 -0.001067 0.004833 0.003352 -In 5.89646 5.89861 8.7902 -0.0001 0.001538 0.001417 -In 2.92745 8.78284 8.77753 -0.002553 0.000376 0.001654 -In 8.77955 2.92673 8.77707 -0.000188 0.002255 0.003888 -In 8.79184 8.77002 2.92421 -0.000221 0.00064 -0.002594 -In 2.92559 0.02823 -0.00824 0.000122 0.004562 0.003148 -In 0.00809 2.9399 11.68155 0.000264 0.001105 0.00253 -In 0.01808 0.05173 2.9375 -0.003793 -0.001614 0.001317 -In 2.91869 0.0179 5.88289 -0.002647 0.001375 0.00281 -In 0.02149 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0.022619 -In 10.39843 7.2433 7.17686 -0.012636 0.000944 0.001182 -In 7.16444 10.3183 7.17594 0.016014 0.0044 0.003494 -In 7.17356 7.20948 10.42016 0.006879 -0.005447 -0.007911 -In 1.46484 10.2612 7.33198 -0.006424 0.003456 0.00728 -In 1.48143 7.32295 10.25455 -0.009912 0.004538 0.005521 -In 10.2524 1.43962 7.34957 0.006403 -0.008167 -0.002702 -In 10.24756 7.30759 1.51591 0.003167 -0.000829 -0.007013 -In 7.33525 1.46531 10.25044 0.000526 -0.008341 0.009265 -In 7.31689 10.25466 1.51545 0.000296 0.001044 -0.00618 -In 10.25115 10.24689 4.40134 -0.000562 0.004095 0.007066 -In 10.2291 4.38984 10.24918 0.004261 0.007033 0.009975 -In 4.37656 10.23907 10.25398 0.008797 -0.004734 0.002058 -In 7.31247 7.31476 4.40108 0.006368 -0.004312 0.007309 -In 7.31256 4.41492 7.34973 -0.000565 0.004041 -0.004243 -In 4.39208 7.30065 7.33201 0.005955 0.001658 0.008996 -In 1.51109 1.51638 10.25585 0.003352 -0.001145 0.001103 -In 1.46868 10.26836 1.47613 -0.005801 -0.000323 -0.005374 -In 10.25927 1.47741 1.47298 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7.2086 10.41949 0.004983 -0.003611 -0.007783 -In 1.46462 10.26091 7.33302 -0.007911 0.002956 0.006008 -In 1.48155 7.32323 10.25537 -0.010889 0.00393 0.001168 -In 10.25285 1.43959 7.34945 0.00258 -0.0009 -0.002465 -In 10.24786 7.30764 1.51705 0.003445 -0.000346 -0.008109 -In 7.33422 1.46533 10.25183 -0.000683 -0.002797 0.001971 -In 7.31675 10.25456 1.51672 -0.001347 0.001554 -0.008098 -In 10.25147 10.24722 4.40204 -0.001089 0.004852 0.005721 -In 10.23012 4.39011 10.25061 0.001639 0.000647 0.002884 -In 4.37674 10.23863 10.25439 0.00907 -0.002825 -0.00013 -In 7.31244 7.31453 4.40183 0.002406 -0.003545 0.005939 -In 7.31233 4.41542 7.34951 -0.001081 0.000462 -0.003519 -In 4.39283 7.30114 7.33296 0.007011 -0.000454 0.004373 -In 1.51142 1.51574 10.25571 0.003632 0.005705 -0.002998 -In 1.46772 10.26773 1.47507 0.000185 -0.001996 -0.00231 -In 10.25951 1.47688 1.47366 0.004033 0.000332 0.000578 -In 1.5244 7.30387 4.3363 -0.004127 0.001731 0.004419 -In 1.45578 4.38679 7.30784 -0.002974 0.003988 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0.00357 -In 7.32127 1.50233 4.36988 0.0008 0.000139 -0.005228 -In 4.40233 1.46484 7.30414 -0.002286 -0.002209 0.004388 -In 7.30262 4.37912 1.47447 0.001332 0.000875 -0.004168 -In 4.39143 7.29792 1.47159 -0.004471 -0.001737 0.000122 -In 10.24368 4.35301 4.36808 0.001857 -0.003321 -0.003127 -In 4.33493 10.25568 4.33886 0.001845 -0.00073 0.003509 -In 4.34428 4.33859 10.25151 -3.2e-5 0.000202 0.002692 -In 1.46616 1.47221 4.40434 0.001799 0.000487 0.000432 -In 1.46616 4.38884 1.47373 -0.002234 0.004474 -0.00199 -In 4.39211 1.46559 1.4735 0.002799 -0.000819 -0.001224 -In 4.39181 4.38296 4.40359 -0.002682 -0.000385 0.001193 -P 9.57228 9.52875 8.24804 0.00328 0.004432 0.004185 -P 7.99905 8.03939 8.24827 -0.006429 -0.005825 0.006709 -P 0.07932 0.06929 8.82354 -0.002191 0.005171 -0.00064 -P 0.02884 8.74995 0.06365 0.000528 0.002401 -0.000152 -P 8.76743 0.01886 0.05521 -0.001889 0.003505 -0.003165 -P 0.09374 8.78699 5.77767 -0.007297 0.000424 0.001494 -P 0.00864 5.85212 8.80487 -0.004424 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7.16242 7.21303 10.41814 0.001692 -0.008153 0.03108 -In 1.46292 10.26367 7.33384 0.002201 -0.000461 -0.013395 -In 1.4763 7.32831 10.25048 0.007007 -0.014486 0.012389 -In 10.25424 1.4346 7.34984 0.00185 0.00095 -0.004813 -In 10.24548 7.30878 1.50673 0.011387 -0.004695 0.015244 -In 7.3426 1.46 10.24614 -0.015686 0.006499 0.012694 -In 7.31811 10.25343 1.50666 -0.005823 0.007067 0.013977 -In 10.2489 10.24723 4.39851 0.008712 0.000126 0.012972 -In 10.22489 4.3921 10.24817 0.016255 -0.003136 0.010307 -In 4.37784 10.23692 10.25356 0.006893 0.007801 0.004279 -In 7.31556 7.31399 4.39968 -0.009152 0.001831 0.009383 -In 7.31052 4.41602 7.3479 -0.001245 -0.006559 0.001478 -In 4.39152 7.29907 7.33403 0.003008 0.003487 -0.006205 -In 1.51745 1.52105 10.25681 -0.009595 -0.008037 0.007342 -In 1.47687 10.27027 1.48352 -0.014602 -0.003887 -0.008203 -In 10.25872 1.47824 1.47508 -0.00183 -0.00299 -0.003888 -In 1.52399 7.29466 4.3356 -0.000673 0.008245 -0.000126 -In 1.45472 4.3851 7.31016 -0.003339 0.002575 -0.004545 -In 7.32757 1.49249 4.37851 -0.002208 -0.008335 -0.003786 -In 4.40241 1.47157 7.31085 0.000908 -0.008962 -0.00137 -In 7.30923 4.37743 1.47652 -0.004522 -0.004013 -0.010857 -In 4.38211 7.29371 1.48513 0.011266 -0.004195 -0.018084 -In 10.23815 4.36267 4.3817 0.016973 -0.00429 0.002124 -In 4.33437 10.26967 4.338 -0.012025 -0.00861 -0.001635 -In 4.35001 4.34245 10.26384 -0.012662 -0.015615 -0.000461 -In 1.46473 1.47955 4.39988 0.001848 -0.007938 0.015722 -In 1.45891 4.38659 1.46938 -0.003461 0.022779 -0.001082 -In 4.39583 1.46848 1.46977 0.021485 -0.003705 0.002467 -In 4.39143 4.37469 4.40116 0.003575 0.009832 0.008812 -P 9.59775 9.49305 8.26115 -0.048675 0.001054 -0.033791 -P 7.96852 8.07237 8.26129 0.060723 0.001191 -0.034842 -P 0.08602 0.07147 8.8244 -0.006799 0.000731 -0.007669 -P 0.04487 8.75083 0.07394 -0.005911 -0.002442 -0.000456 -P 8.77903 0.01056 0.04463 -0.017454 0.016311 0.013944 -P 0.10841 8.79352 5.75954 -0.005628 -0.010431 0.003198 -P 0.00757 5.85146 8.8039 0.009273 -0.007558 -0.000178 -P 8.77107 0.02357 5.83372 0.001243 0.012616 -0.010405 -P 8.78769 5.84379 0.04332 0.008915 -0.013334 0.013494 -P 5.84828 0.00249 8.80409 -0.007804 0.013229 -5.6e-5 -P 5.81267 8.8121 0.0725 0.004723 -0.001639 -0.00012 -P 8.79268 5.82896 5.83474 -0.00459 -0.00342 -0.016389 -P 5.74731 8.76796 5.7596 0.00756 0.003232 0.001269 -P 5.77542 5.78503 8.82121 0.00418 0.007552 -0.008067 -P 2.92828 8.78311 8.7796 0.000158 -0.007937 -0.001694 -P 8.78404 2.92714 8.7784 -0.008532 -0.001713 0.004961 -P 8.78188 8.78094 2.94847 -0.002916 -0.001381 -0.000336 -P 2.93572 0.0151 0.00753 -0.016965 -0.003134 -0.005117 -P 0.00185 2.93972 -0.00108 -0.006151 0.000464 -0.009908 -P 0.00276 0.01445 2.94096 -0.001741 -0.010515 -0.014476 -P 2.92439 0.01389 5.85619 0.020063 -0.01317 -0.006527 -P 11.69161 2.91259 5.86421 -0.008925 0.020604 -0.001748 -P 2.92039 5.84411 0.00739 0.013536 -0.003383 0.005984 -P 0.0046 5.83215 2.93948 0.00763 0.006617 0.008297 -P 5.86043 2.91219 0.00025 -0.004845 0.009584 -0.002122 -P 5.85091 0.0227 2.93852 0.003065 -0.000906 0.009538 -P 2.93183 5.84249 5.85474 -0.019943 0.009879 -0.003996 -P 5.87362 2.93847 5.86107 0.006559 -0.001058 0.009241 -P 5.85485 5.83915 2.94141 -0.000593 0.011537 -0.012758 -P 2.93275 2.93305 8.75635 0.007202 0.000939 0.002494 -P 2.92981 8.78212 2.88692 -0.002881 0.007039 -0.004479 -P 8.78478 2.92837 2.91253 -0.005081 -0.007381 -0.017811 -P 2.92766 2.92826 2.92743 0.002496 -0.002401 0.00537 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz deleted file mode 100644 index f80bbbb764..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz +++ /dev/null @@ -1,1105 +0,0 @@ -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.96386399 stress="-21.47199 -1.05513 -1.05513 -1.05513 -21.47199 -1.05513 -1.05513 -1.05513 -21.47199" pbc="T T T" -In 11.61181 11.61181 8.83345 -0.018541 -0.018541 -0.043501 -In 11.61181 8.83345 11.61181 -0.018541 -0.043501 -0.018541 -In 8.83345 11.61181 11.61181 -0.043501 -0.018541 -0.018541 -In 11.61181 8.72783 5.94946 -0.019435 0.047249 -0.03266 -In 11.61181 5.94946 8.72783 -0.019435 -0.03266 0.047249 -In 8.72783 11.61181 5.94946 0.047249 -0.019435 -0.03266 -In 8.72783 5.94946 11.61181 0.047249 -0.03266 -0.019435 -In 5.94946 11.61181 8.72783 -0.03266 -0.019435 0.047249 -In 5.94946 8.72783 11.61181 -0.03266 0.047249 -0.019435 -In 8.83345 5.94946 5.94946 -0.055317 -0.032252 -0.032252 -In 5.94946 8.83345 5.94946 -0.032252 -0.055317 -0.032252 -In 5.94946 5.94946 8.83345 -0.032252 -0.032252 -0.055317 -In 2.90218 8.78064 8.78064 0.244558 -0.005916 -0.005916 -In 8.78064 2.90218 8.78064 -0.005916 0.244558 -0.005916 -In 8.78064 8.78064 2.90218 -0.005916 -0.005916 0.244558 -In 2.90985 11.70077 11.70077 0.195288 -0.078869 -0.078869 -In 11.70077 2.90985 11.70077 -0.078869 0.195288 -0.078869 -In 11.70077 11.70077 2.90985 -0.078869 -0.078869 0.195288 -In 2.90653 11.69416 5.86712 0.190752 -0.037411 -0.015585 -In 11.69416 2.90653 5.86712 -0.037411 0.190752 -0.015585 -In 2.90653 5.86712 11.69416 0.190752 -0.015585 -0.037411 -In 11.69416 5.86712 2.90653 -0.037411 -0.015585 0.190752 -In 5.86712 2.90653 11.69416 -0.015585 0.190752 -0.037411 -In 5.86712 11.69416 2.90653 -0.015585 -0.037411 0.190752 -In 2.90985 5.86051 5.86051 0.180603 0.050789 0.050789 -In 5.86051 2.90985 5.86051 0.050789 0.180603 0.050789 -In 5.86051 5.86051 2.90985 0.050789 0.050789 0.180603 -In 2.90462 2.90462 8.7797 0.203763 0.203763 -0.003566 -In 2.90462 8.7797 2.90462 0.203763 -0.003566 0.203763 -In 8.7797 2.90462 2.90462 -0.003566 0.203763 0.203763 -In 2.92247 2.92247 2.92247 0.067966 0.067966 0.067966 -P 10.02424 10.02424 10.02424 0.066142 0.066142 0.066142 -P 10.02424 7.53704 7.53704 0.068766 -0.056419 -0.056419 -P 7.53704 10.02424 7.53704 -0.056419 0.068766 -0.056419 -P 7.53704 7.53704 10.02424 -0.056419 -0.056419 0.068766 -P 1.43359 10.23849 7.32278 -0.029306 0.000755 0.017765 -P 1.43359 7.32278 10.23849 -0.029306 0.017765 0.000755 -P 10.23849 1.43359 7.32278 0.000755 -0.029306 0.017765 -P 10.23849 7.32278 1.43359 0.000755 0.017765 -0.029306 -P 7.32278 1.43359 10.23849 0.017765 -0.029306 0.000755 -P 7.32278 10.23849 1.43359 0.017765 0.000755 -0.029306 -P 10.23849 10.23849 4.42017 0.003404 0.003404 -0.170384 -P 10.23849 4.42017 10.23849 0.003404 -0.170384 0.003404 -P 4.42017 10.23849 10.23849 -0.170384 0.003404 0.003404 -P 7.32278 7.32278 4.42017 0.010477 0.010477 -0.170695 -P 7.32278 4.42017 7.32278 0.010477 -0.170695 0.010477 -P 4.42017 7.32278 7.32278 -0.170695 0.010477 0.010477 -P 1.42887 1.42887 10.23107 0.001937 0.001937 0.001781 -P 1.42887 10.23107 1.42887 0.001937 0.001781 0.001937 -P 10.23107 1.42887 1.42887 0.001781 0.001937 0.001937 -P 1.42887 7.3302 4.42489 0.007077 0.012268 -0.168297 -P 1.42887 4.42489 7.3302 0.007077 -0.168297 0.012268 -P 7.3302 1.42887 4.42489 0.012268 0.007077 -0.168297 -P 4.42489 1.42887 7.3302 -0.168297 0.007077 0.012268 -P 7.3302 4.42489 1.42887 0.012268 -0.168297 0.007077 -P 4.42489 7.3302 1.42887 -0.168297 0.012268 0.007077 -P 10.23107 4.42489 4.42489 -0.000412 -0.166046 -0.166046 -P 4.42489 10.23107 4.42489 -0.166046 -0.000412 -0.166046 -P 4.42489 4.42489 10.23107 -0.166046 -0.166046 -0.000412 -P 1.45889 1.45889 4.39487 -0.010136 -0.010136 -0.086989 -P 1.45889 4.39487 1.45889 -0.010136 -0.086989 -0.010136 -P 4.39487 1.45889 1.45889 -0.086989 -0.010136 -0.010136 -P 4.39487 4.39487 4.39487 -0.044962 -0.044962 -0.044962 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06395462 stress="-19.27814 -0.01447 -0.01447 -0.01447 -19.27814 -0.01447 -0.01447 -0.01447 -19.27814" pbc="T T T" -In 11.63064 11.63064 8.81552 -0.002666 -0.002666 0.017084 -In 11.63064 8.81552 11.63064 -0.002666 0.017084 -0.002666 -In 8.81552 11.63064 11.63064 0.017084 -0.002666 -0.002666 -In 11.63034 8.73671 5.92627 -0.000836 0.010464 -0.006844 -In 11.63034 5.92627 8.73671 -0.000836 -0.006844 0.010464 -In 8.73671 11.63034 5.92627 0.010464 -0.000836 -0.006844 -In 8.73671 5.92627 11.63034 0.010464 -0.006844 -0.000836 -In 5.92627 11.63034 8.73671 -0.006844 -0.000836 0.010464 -In 5.92627 8.73671 11.63034 -0.006844 0.010464 -0.000836 -In 8.81419 5.92452 5.92452 0.016872 0.001738 0.001738 -In 5.92452 8.81419 5.92452 0.001738 0.016872 0.001738 -In 5.92452 5.92452 8.81419 0.001738 0.001738 0.016872 -In 2.92645 8.77599 8.77599 -0.007361 0.014588 0.014588 -In 8.77599 2.92645 8.77599 0.014588 -0.007361 0.014588 -In 8.77599 8.77599 2.92645 0.014588 0.014588 -0.007361 -In 2.92608 11.69517 11.69517 0.000343 0.000903 0.000903 -In 11.69517 2.92608 11.69517 0.000903 0.000343 0.000903 -In 11.69517 11.69517 2.92608 0.000903 0.000903 0.000343 -In 2.9276 11.69421 5.86199 -0.016537 0.003683 -0.0038 -In 11.69421 2.9276 5.86199 0.003683 -0.016537 -0.0038 -In 2.9276 5.86199 11.69421 -0.016537 -0.0038 0.003683 -In 11.69421 5.86199 2.9276 0.003683 -0.0038 -0.016537 -In 5.86199 2.9276 11.69421 -0.0038 -0.016537 0.003683 -In 5.86199 11.69421 2.9276 -0.0038 0.003683 -0.016537 -In 2.9259 5.86409 5.86409 -0.002194 -0.015477 -0.015477 -In 5.86409 2.9259 5.86409 -0.015477 -0.002194 -0.015477 -In 5.86409 5.86409 2.9259 -0.015477 -0.015477 -0.002194 -In 2.92644 2.92644 8.77489 -0.005015 -0.005015 0.017564 -In 2.92644 8.77489 2.92644 -0.005015 0.017564 -0.005015 -In 8.77489 2.92644 2.92644 0.017564 -0.005015 -0.005015 -In 2.92658 2.92658 2.92658 -0.002734 -0.002734 -0.002734 -P 10.06701 10.06701 10.06701 0.038692 0.038692 0.038692 -P 10.0702 7.48083 7.48083 0.024326 -0.001277 -0.001277 -P 7.48083 10.0702 7.48083 -0.001277 0.024326 -0.001277 -P 7.48083 7.48083 10.0702 -0.001277 -0.001277 0.024326 -P 1.44682 10.23591 7.3171 -0.012995 0.005613 0.007811 -P 1.44682 7.3171 10.23591 -0.012995 0.007811 0.005613 -P 10.23591 1.44682 7.3171 0.005613 -0.012995 0.007811 -P 10.23591 7.3171 1.44682 0.005613 0.007811 -0.012995 -P 7.3171 1.44682 10.23591 0.007811 -0.012995 0.005613 -P 7.3171 10.23591 1.44682 0.007811 0.005613 -0.012995 -P 10.23674 10.23674 4.40462 0.000948 0.000948 0.004955 -P 10.23674 4.40462 10.23674 0.000948 0.004955 0.000948 -P 4.40462 10.23674 10.23674 0.004955 0.000948 0.000948 -P 7.31835 7.31835 4.4064 0.001618 0.001618 -0.00949 -P 7.31835 4.4064 7.31835 0.001618 -0.00949 0.001618 -P 4.4064 7.31835 7.31835 -0.00949 0.001618 0.001618 -P 1.44464 1.44464 10.23182 -0.009192 -0.009192 -0.00286 -P 1.44464 10.23182 1.44464 -0.009192 -0.00286 -0.009192 -P 10.23182 1.44464 1.44464 -0.00286 -0.009192 -0.009192 -P 1.44283 7.3236 4.40812 0.003513 -0.000443 -0.002496 -P 1.44283 4.40812 7.3236 0.003513 -0.002496 -0.000443 -P 7.3236 1.44283 4.40812 -0.000443 0.003513 -0.002496 -P 4.40812 1.44283 7.3236 -0.002496 0.003513 -0.000443 -P 7.3236 4.40812 1.44283 -0.000443 -0.002496 0.003513 -P 4.40812 7.3236 1.44283 -0.002496 -0.000443 0.003513 -P 10.23018 4.40898 4.40898 0.004603 -0.018279 -0.018279 -P 4.40898 10.23018 4.40898 -0.018279 0.004603 -0.018279 -P 4.40898 4.40898 10.23018 -0.018279 -0.018279 0.004603 -P 1.459 1.459 4.39333 0.007537 0.007537 -0.01252 -P 1.459 4.39333 1.459 0.007537 -0.01252 0.007537 -P 4.39333 1.459 1.459 -0.01252 0.007537 0.007537 -P 4.39365 4.39365 4.39365 -0.012393 -0.012393 -0.012393 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06508083 stress="-19.04179 0.06574 0.06574 0.06574 -19.04179 0.06574 0.06574 0.06574 -19.04179" pbc="T T T" -In 11.63191 11.63191 8.81554 0.000509 0.000509 0.01146 -In 11.63191 8.81554 11.63191 0.000509 0.01146 0.000509 -In 8.81554 11.63191 11.63191 0.01146 0.000509 0.000509 -In 11.63169 8.73694 5.92568 0.00386 0.013126 -0.018409 -In 11.63169 5.92568 8.73694 0.00386 -0.018409 0.013126 -In 8.73694 11.63169 5.92568 0.013126 0.00386 -0.018409 -In 8.73694 5.92568 11.63169 0.013126 -0.018409 0.00386 -In 5.92568 11.63169 8.73694 -0.018409 0.00386 0.013126 -In 5.92568 8.73694 11.63169 -0.018409 0.013126 0.00386 -In 8.81394 5.92369 5.92369 0.0181 -0.005547 -0.005547 -In 5.92369 8.81394 5.92369 -0.005547 0.0181 -0.005547 -In 5.92369 5.92369 8.81394 -0.005547 -0.005547 0.0181 -In 2.92624 8.77722 8.77722 -0.00728 -0.002002 -0.002002 -In 8.77722 2.92624 8.77722 -0.002002 -0.00728 -0.002002 -In 8.77722 8.77722 2.92624 -0.002002 -0.002002 -0.00728 -In 2.92542 11.69553 11.69553 0.008879 -8.0e-5 -8.0e-5 -In 11.69553 2.92542 11.69553 -8.0e-5 0.008879 -8.0e-5 -In 11.69553 11.69553 2.92542 -8.0e-5 -8.0e-5 0.008879 -In 2.92706 11.69491 5.86204 -0.014785 0.001351 -0.007437 -In 11.69491 2.92706 5.86204 0.001351 -0.014785 -0.007437 -In 2.92706 5.86204 11.69491 -0.014785 -0.007437 0.001351 -In 11.69491 5.86204 2.92706 0.001351 -0.007437 -0.014785 -In 5.86204 2.92706 11.69491 -0.007437 -0.014785 0.001351 -In 5.86204 11.69491 2.92706 -0.007437 0.001351 -0.014785 -In 2.92667 5.86296 5.86296 -0.009136 -0.012362 -0.012362 -In 5.86296 2.92667 5.86296 -0.012362 -0.009136 -0.012362 -In 5.86296 5.86296 2.92667 -0.012362 -0.012362 -0.009136 -In 2.92748 2.92748 8.77482 -0.02321 -0.02321 0.019315 -In 2.92748 8.77482 2.92748 -0.02321 0.019315 -0.02321 -In 8.77482 2.92748 2.92748 0.019315 -0.02321 -0.02321 -In 2.92633 2.92633 2.92633 0.000865 0.000865 0.000865 -P 10.07316 10.07316 10.07316 0.022614 0.022614 0.022614 -P 10.07634 7.47628 7.47628 0.004072 0.006047 0.006047 -P 7.47628 10.07634 7.47628 0.006047 0.004072 0.006047 -P 7.47628 7.47628 10.07634 0.006047 0.006047 0.004072 -P 1.44606 10.23683 7.31656 -0.003793 0.000328 0.013485 -P 1.44606 7.31656 10.23683 -0.003793 0.013485 0.000328 -P 10.23683 1.44606 7.31656 0.000328 -0.003793 0.013485 -P 10.23683 7.31656 1.44606 0.000328 0.013485 -0.003793 -P 7.31656 1.44606 10.23683 0.013485 -0.003793 0.000328 -P 7.31656 10.23683 1.44606 0.013485 0.000328 -0.003793 -P 10.23676 10.23676 4.40431 0.00727 0.00727 0.009508 -P 10.23676 4.40431 10.23676 0.00727 0.009508 0.00727 -P 4.40431 10.23676 10.23676 0.009508 0.00727 0.00727 -P 7.31668 7.31668 4.40645 0.020593 0.020593 -0.018899 -P 7.31668 4.40645 7.31668 0.020593 -0.018899 0.020593 -P 4.40645 7.31668 7.31668 -0.018899 0.020593 0.020593 -P 1.44359 1.44359 10.23332 0.010207 0.010207 -0.021528 -P 1.44359 10.23332 1.44359 0.010207 -0.021528 0.010207 -P 10.23332 1.44359 1.44359 -0.021528 0.010207 0.010207 -P 1.44344 7.32271 4.40777 0.004168 0.004129 -0.003554 -P 1.44344 4.40777 7.32271 0.004168 -0.003554 0.004129 -P 7.32271 1.44344 4.40777 0.004129 0.004168 -0.003554 -P 4.40777 1.44344 7.32271 -0.003554 0.004168 0.004129 -P 7.32271 4.40777 1.44344 0.004129 -0.003554 0.004168 -P 4.40777 7.32271 1.44344 -0.003554 0.004129 0.004168 -P 10.23075 4.40724 4.40724 0.009247 -0.004125 -0.004125 -P 4.40724 10.23075 4.40724 -0.004125 0.009247 -0.004125 -P 4.40724 4.40724 10.23075 -0.004125 -0.004125 0.009247 -P 1.45995 1.45995 4.39233 -0.001941 -0.001941 -0.007282 -P 1.45995 4.39233 1.45995 -0.001941 -0.007282 -0.001941 -P 4.39233 1.45995 1.45995 -0.007282 -0.001941 -0.001941 -P 4.3931 4.3931 4.3931 -0.015589 -0.015589 -0.015589 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.0666063 stress="-18.91547 0.00774 0.00774 0.00774 -18.91547 0.00774 0.00774 0.00774 -18.91547" pbc="T T T" -In 11.63257 11.63257 8.81658 0.005494 0.005494 0.001915 -In 11.63257 8.81658 11.63257 0.005494 0.001915 0.005494 -In 8.81658 11.63257 11.63257 0.001915 0.005494 0.005494 -In 11.6327 8.73824 5.92373 0.007134 0.004135 -0.006969 -In 11.6327 5.92373 8.73824 0.007134 -0.006969 0.004135 -In 8.73824 11.6327 5.92373 0.004135 0.007134 -0.006969 -In 8.73824 5.92373 11.6327 0.004135 -0.006969 0.007134 -In 5.92373 11.6327 8.73824 -0.006969 0.007134 0.004135 -In 5.92373 8.73824 11.6327 -0.006969 0.004135 0.007134 -In 8.81545 5.92278 5.92278 0.00713 -0.004148 -0.004148 -In 5.92278 8.81545 5.92278 -0.004148 0.00713 -0.004148 -In 5.92278 5.92278 8.81545 -0.004148 -0.004148 0.00713 -In 2.92549 8.77763 8.77763 -0.005665 0.001646 0.001646 -In 8.77763 2.92549 8.77763 0.001646 -0.005665 0.001646 -In 8.77763 8.77763 2.92549 0.001646 0.001646 -0.005665 -In 2.9259 11.6957 11.6957 -0.000679 -0.001251 -0.001251 -In 11.6957 2.9259 11.6957 -0.001251 -0.000679 -0.001251 -In 11.6957 11.6957 2.9259 -0.001251 -0.001251 -0.000679 -In 2.92546 11.69536 5.86139 -0.006358 -0.001126 0.001248 -In 11.69536 2.92546 5.86139 -0.001126 -0.006358 0.001248 -In 2.92546 5.86139 11.69536 -0.006358 0.001248 -0.001126 -In 11.69536 5.86139 2.92546 -0.001126 0.001248 -0.006358 -In 5.86139 2.92546 11.69536 0.001248 -0.006358 -0.001126 -In 5.86139 11.69536 2.92546 0.001248 -0.001126 -0.006358 -In 2.92622 5.86129 5.86129 -0.002947 0.002093 0.002093 -In 5.86129 2.92622 5.86129 0.002093 -0.002947 0.002093 -In 5.86129 5.86129 2.92622 0.002093 0.002093 -0.002947 -In 2.92589 2.92589 8.77653 -0.008866 -0.008866 0.003572 -In 2.92589 8.77653 2.92589 -0.008866 0.003572 -0.008866 -In 8.77653 2.92589 2.92589 0.003572 -0.008866 -0.008866 -In 2.92628 2.92628 2.92628 -0.005487 -0.005487 -0.005487 -P 10.07819 10.07819 10.07819 0.007224 0.007224 0.007224 -P 10.07968 7.47462 7.47462 0.000145 0.004305 0.004305 -P 7.47462 10.07968 7.47462 0.004305 0.000145 0.004305 -P 7.47462 7.47462 10.07968 0.004305 0.004305 0.000145 -P 1.44535 10.23731 7.31752 0.000325 0.001948 0.006625 -P 1.44535 7.31752 10.23731 0.000325 0.006625 0.001948 -P 10.23731 1.44535 7.31752 0.001948 0.000325 0.006625 -P 10.23731 7.31752 1.44535 0.001948 0.006625 0.000325 -P 7.31752 1.44535 10.23731 0.006625 0.000325 0.001948 -P 7.31752 10.23731 1.44535 0.006625 0.001948 0.000325 -P 10.23742 10.23742 4.40502 0.003269 0.003269 -0.005836 -P 10.23742 4.40502 10.23742 0.003269 -0.005836 0.003269 -P 4.40502 10.23742 10.23742 -0.005836 0.003269 0.003269 -P 7.31772 7.31772 4.40476 0.005869 0.005869 -0.006202 -P 7.31772 4.40476 7.31772 0.005869 -0.006202 0.005869 -P 4.40476 7.31772 7.31772 -0.006202 0.005869 0.005869 -P 1.444 1.444 10.2321 0.002713 0.002713 0.003693 -P 1.444 10.2321 1.444 0.002713 0.003693 0.002713 -P 10.2321 1.444 1.444 0.003693 0.002713 0.002713 -P 1.4441 7.32265 4.40727 -0.000373 0.002644 -0.011097 -P 1.4441 4.40727 7.32265 -0.000373 -0.011097 0.002644 -P 7.32265 1.4441 4.40727 0.002644 -0.000373 -0.011097 -P 4.40727 1.4441 7.32265 -0.011097 -0.000373 0.002644 -P 7.32265 4.40727 1.4441 0.002644 -0.011097 -0.000373 -P 4.40727 7.32265 1.4441 -0.011097 0.002644 -0.000373 -P 10.23187 4.40602 4.40602 0.008071 -0.003065 -0.003065 -P 4.40602 10.23187 4.40602 -0.003065 0.008071 -0.003065 -P 4.40602 4.40602 10.23187 -0.003065 -0.003065 0.008071 -P 1.46024 1.46024 4.39118 -0.004157 -0.004157 -0.004406 -P 1.46024 4.39118 1.46024 -0.004157 -0.004406 -0.004157 -P 4.39118 1.46024 1.46024 -0.004406 -0.004157 -0.004157 -P 4.39143 4.39143 4.39143 -0.004602 -0.004602 -0.004602 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06681496 stress="-18.84934 -0.01851 -0.01851 -0.01851 -18.84934 -0.01851 -0.01851 -0.01851 -18.84934" pbc="T T T" -In 11.63287 11.63287 8.81706 0.008106 0.008106 -0.002143 -In 11.63287 8.81706 11.63287 0.008106 -0.002143 0.008106 -In 8.81706 11.63287 11.63287 -0.002143 0.008106 0.008106 -In 11.63316 8.73882 5.92285 0.008953 0.000385 -0.00228 -In 11.63316 5.92285 8.73882 0.008953 -0.00228 0.000385 -In 8.73882 11.63316 5.92285 0.000385 0.008953 -0.00228 -In 8.73882 5.92285 11.63316 0.000385 -0.00228 0.008953 -In 5.92285 11.63316 8.73882 -0.00228 0.008953 0.000385 -In 5.92285 8.73882 11.63316 -0.00228 0.000385 0.008953 -In 8.81613 5.92237 5.92237 0.002826 -0.003856 -0.003856 -In 5.92237 8.81613 5.92237 -0.003856 0.002826 -0.003856 -In 5.92237 5.92237 8.81613 -0.003856 -0.003856 0.002826 -In 2.92514 8.77782 8.77782 -0.005246 0.003481 0.003481 -In 8.77782 2.92514 8.77782 0.003481 -0.005246 0.003481 -In 8.77782 8.77782 2.92514 0.003481 0.003481 -0.005246 -In 2.92612 11.69578 11.69578 -0.004702 -0.001669 -0.001669 -In 11.69578 2.92612 11.69578 -0.001669 -0.004702 -0.001669 -In 11.69578 11.69578 2.92612 -0.001669 -0.001669 -0.004702 -In 2.92474 11.69557 5.8611 -0.003062 -0.002066 0.004943 -In 11.69557 2.92474 5.8611 -0.002066 -0.003062 0.004943 -In 2.92474 5.8611 11.69557 -0.003062 0.004943 -0.002066 -In 11.69557 5.8611 2.92474 -0.002066 0.004943 -0.003062 -In 5.8611 2.92474 11.69557 0.004943 -0.003062 -0.002066 -In 5.8611 11.69557 2.92474 0.004943 -0.002066 -0.003062 -In 2.92601 5.86054 5.86054 -0.000343 0.008132 0.008132 -In 5.86054 2.92601 5.86054 0.008132 -0.000343 0.008132 -In 5.86054 5.86054 2.92601 0.008132 0.008132 -0.000343 -In 2.92517 2.92517 8.7773 -0.002722 -0.002722 -0.003113 -In 2.92517 8.7773 2.92517 -0.002722 -0.003113 -0.002722 -In 8.7773 2.92517 2.92517 -0.003113 -0.002722 -0.002722 -In 2.92626 2.92626 2.92626 -0.008431 -0.008431 -0.008431 -P 10.08047 10.08047 10.08047 0.000348 0.000348 0.000348 -P 10.0812 7.47387 7.47387 -0.00153 0.003477 0.003477 -P 7.47387 10.0812 7.47387 0.003477 -0.00153 0.003477 -P 7.47387 7.47387 10.0812 0.003477 0.003477 -0.00153 -P 1.44503 10.23752 7.31795 0.002187 0.002676 0.003581 -P 1.44503 7.31795 10.23752 0.002187 0.003581 0.002676 -P 10.23752 1.44503 7.31795 0.002676 0.002187 0.003581 -P 10.23752 7.31795 1.44503 0.002676 0.003581 0.002187 -P 7.31795 1.44503 10.23752 0.003581 0.002187 0.002676 -P 7.31795 10.23752 1.44503 0.003581 0.002676 0.002187 -P 10.23772 10.23772 4.40534 0.001441 0.001441 -0.012765 -P 10.23772 4.40534 10.23772 0.001441 -0.012765 0.001441 -P 4.40534 10.23772 10.23772 -0.012765 0.001441 0.001441 -P 7.3182 7.3182 4.404 -0.000759 -0.000759 -0.000439 -P 7.3182 4.404 7.3182 -0.000759 -0.000439 -0.000759 -P 4.404 7.3182 7.3182 -0.000439 -0.000759 -0.000759 -P 1.44419 1.44419 10.23155 -0.000712 -0.000712 0.015198 -P 1.44419 10.23155 1.44419 -0.000712 0.015198 -0.000712 -P 10.23155 1.44419 1.44419 0.015198 -0.000712 -0.000712 -P 1.44441 7.32262 4.40705 -0.002357 0.001998 -0.014478 -P 1.44441 4.40705 7.32262 -0.002357 -0.014478 0.001998 -P 7.32262 1.44441 4.40705 0.001998 -0.002357 -0.014478 -P 4.40705 1.44441 7.32262 -0.014478 -0.002357 0.001998 -P 7.32262 4.40705 1.44441 0.001998 -0.014478 -0.002357 -P 4.40705 7.32262 1.44441 -0.014478 0.001998 -0.002357 -P 10.23237 4.40547 4.40547 0.00756 -0.00255 -0.00255 -P 4.40547 10.23237 4.40547 -0.00255 0.00756 -0.00255 -P 4.40547 4.40547 10.23237 -0.00255 -0.00255 0.00756 -P 1.46037 1.46037 4.39067 -0.00514 -0.00514 -0.003105 -P 1.46037 4.39067 1.46037 -0.00514 -0.003105 -0.00514 -P 4.39067 1.46037 1.46037 -0.003105 -0.00514 -0.00514 -P 4.39067 4.39067 4.39067 0.000467 0.000467 0.000467 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06724341 stress="-18.83532 -0.00898 -0.00898 -0.00898 -18.83532 -0.00898 -0.00898 -0.00898 -18.83532" pbc="T T T" -In 11.63383 11.63383 8.81711 0.004352 0.004352 0.001504 -In 11.63383 8.81711 11.63383 0.004352 0.001504 0.004352 -In 8.81711 11.63383 11.63383 0.001504 0.004352 0.004352 -In 11.63429 8.73919 5.92213 0.002043 -0.000807 -0.000342 -In 11.63429 5.92213 8.73919 0.002043 -0.000342 -0.000807 -In 8.73919 11.63429 5.92213 -0.000807 0.002043 -0.000342 -In 8.73919 5.92213 11.63429 -0.000807 -0.000342 0.002043 -In 5.92213 11.63429 8.73919 -0.000342 0.002043 -0.000807 -In 5.92213 8.73919 11.63429 -0.000342 -0.000807 0.002043 -In 8.81679 5.92176 5.92176 0.001285 -0.001328 -0.001328 -In 5.92176 8.81679 5.92176 -0.001328 0.001285 -0.001328 -In 5.92176 5.92176 8.81679 -0.001328 -0.001328 0.001285 -In 2.92443 8.77827 8.77827 0.000288 0.000897 0.000897 -In 8.77827 2.92443 8.77827 0.000897 0.000288 0.000897 -In 8.77827 8.77827 2.92443 0.000897 0.000897 0.000288 -In 2.92578 11.69566 11.69566 -0.002813 -0.000504 -0.000504 -In 11.69566 2.92578 11.69566 -0.000504 -0.002813 -0.000504 -In 11.69566 11.69566 2.92578 -0.000504 -0.000504 -0.002813 -In 2.92403 11.69549 5.86142 -0.002387 -0.001432 0.000301 -In 11.69549 2.92403 5.86142 -0.001432 -0.002387 0.000301 -In 2.92403 5.86142 11.69549 -0.002387 0.000301 -0.001432 -In 11.69549 5.86142 2.92403 -0.001432 0.000301 -0.002387 -In 5.86142 2.92403 11.69549 0.000301 -0.002387 -0.001432 -In 5.86142 11.69549 2.92403 0.000301 -0.001432 -0.002387 -In 2.92586 5.86092 5.86092 -0.002817 0.003663 0.003663 -In 5.86092 2.92586 5.86092 0.003663 -0.002817 0.003663 -In 5.86092 5.86092 2.92586 0.003663 0.003663 -0.002817 -In 2.9245 2.9245 8.77743 0.000902 0.000902 0.003035 -In 2.9245 8.77743 2.9245 0.000902 0.003035 0.000902 -In 8.77743 2.9245 2.9245 0.003035 0.000902 0.000902 -In 2.92542 2.92542 2.92542 -0.003452 -0.003452 -0.003452 -P 10.08178 10.08178 10.08178 0.000305 0.000305 0.000305 -P 10.0819 7.47379 7.47379 0.002223 6.7e-5 6.7e-5 -P 7.47379 10.0819 7.47379 6.7e-5 0.002223 6.7e-5 -P 7.47379 7.47379 10.0819 6.7e-5 6.7e-5 0.002223 -P 1.44507 10.23791 7.31854 6.3e-5 0.000596 -0.000651 -P 1.44507 7.31854 10.23791 6.3e-5 -0.000651 0.000596 -P 10.23791 1.44507 7.31854 0.000596 6.3e-5 -0.000651 -P 10.23791 7.31854 1.44507 0.000596 -0.000651 6.3e-5 -P 7.31854 1.44507 10.23791 -0.000651 6.3e-5 0.000596 -P 7.31854 10.23791 1.44507 -0.000651 0.000596 6.3e-5 -P 10.23803 10.23803 4.40427 -0.000212 -0.000212 -0.002836 -P 10.23803 4.40427 10.23803 -0.000212 -0.002836 -0.000212 -P 4.40427 10.23803 10.23803 -0.002836 -0.000212 -0.000212 -P 7.31839 7.31839 4.40353 0.001402 0.001402 0.002713 -P 7.31839 4.40353 7.31839 0.001402 0.002713 0.001402 -P 4.40353 7.31839 7.31839 0.002713 0.001402 0.001402 -P 1.44422 1.44422 10.23274 -0.000455 -0.000455 0.008279 -P 1.44422 10.23274 1.44422 -0.000455 0.008279 -0.000455 -P 10.23274 1.44422 1.44422 0.008279 -0.000455 -0.000455 -P 1.44435 7.32281 4.4055 -9.1e-5 -0.001682 -0.00343 -P 1.44435 4.4055 7.32281 -9.1e-5 -0.00343 -0.001682 -P 7.32281 1.44435 4.4055 -0.001682 -9.1e-5 -0.00343 -P 4.4055 1.44435 7.32281 -0.00343 -9.1e-5 -0.001682 -P 7.32281 4.4055 1.44435 -0.001682 -0.00343 -9.1e-5 -P 4.4055 7.32281 1.44435 -0.00343 -0.001682 -9.1e-5 -P 10.2334 4.40491 4.40491 0.002125 -0.002799 -0.002799 -P 4.40491 10.2334 4.40491 -0.002799 0.002125 -0.002799 -P 4.40491 4.40491 10.2334 -0.002799 -0.002799 0.002125 -P 1.45993 1.45993 4.39007 -0.004631 -0.004631 0.002218 -P 1.45993 4.39007 1.45993 -0.004631 0.002218 -0.004631 -P 4.39007 1.45993 1.45993 0.002218 -0.004631 -0.004631 -P 4.39029 4.39029 4.39029 0.000871 0.000871 0.000871 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06732022 stress="-18.81887 -0.0047 -0.0047 -0.0047 -18.81887 -0.0047 -0.0047 -0.0047 -18.81887" pbc="T T T" -In 11.63429 11.63429 8.81714 0.002516 0.002516 0.003326 -In 11.63429 8.81714 11.63429 0.002516 0.003326 0.002516 -In 8.81714 11.63429 11.63429 0.003326 0.002516 0.002516 -In 11.63483 8.73936 5.92179 -0.00129 -0.001267 0.000488 -In 11.63483 5.92179 8.73936 -0.00129 0.000488 -0.001267 -In 8.73936 11.63483 5.92179 -0.001267 -0.00129 0.000488 -In 8.73936 5.92179 11.63483 -0.001267 0.000488 -0.00129 -In 5.92179 11.63483 8.73936 0.000488 -0.00129 -0.001267 -In 5.92179 8.73936 11.63483 0.000488 -0.001267 -0.00129 -In 8.81711 5.92148 5.92148 0.000639 -0.000156 -0.000156 -In 5.92148 8.81711 5.92148 -0.000156 0.000639 -0.000156 -In 5.92148 5.92148 8.81711 -0.000156 -0.000156 0.000639 -In 2.9241 8.77848 8.77848 0.002934 -0.000339 -0.000339 -In 8.77848 2.9241 8.77848 -0.000339 0.002934 -0.000339 -In 8.77848 8.77848 2.9241 -0.000339 -0.000339 0.002934 -In 2.92562 11.6956 11.6956 -0.001724 8.5e-5 8.5e-5 -In 11.6956 2.92562 11.6956 8.5e-5 -0.001724 8.5e-5 -In 11.6956 11.6956 2.92562 8.5e-5 8.5e-5 -0.001724 -In 2.9237 11.69544 5.86157 -0.002138 -0.001082 -0.002008 -In 11.69544 2.9237 5.86157 -0.001082 -0.002138 -0.002008 -In 2.9237 5.86157 11.69544 -0.002138 -0.002008 -0.001082 -In 11.69544 5.86157 2.9237 -0.001082 -0.002008 -0.002138 -In 5.86157 2.9237 11.69544 -0.002008 -0.002138 -0.001082 -In 5.86157 11.69544 2.9237 -0.002008 -0.001082 -0.002138 -In 2.92579 5.86109 5.86109 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04224787 stress="-20.69071 0.09306 0.09306 0.09306 -20.69071 0.09306 0.09306 0.09306 -20.69071" pbc="T T T" -In 11.61648 11.61648 8.82621 0.032195 0.032195 -0.033585 -In 11.61648 8.82621 11.61648 0.032195 -0.033585 0.032195 -In 8.82621 11.61648 11.61648 -0.033585 0.032195 0.032195 -In 11.61534 8.73787 5.93514 0.040597 -0.037053 0.015825 -In 11.61534 5.93514 8.73787 0.040597 0.015825 -0.037053 -In 8.73787 11.61534 5.93514 -0.037053 0.040597 0.015825 -In 8.73787 5.93514 11.61534 -0.037053 0.015825 0.040597 -In 5.93514 11.61534 8.73787 0.015825 0.040597 -0.037053 -In 5.93514 8.73787 11.61534 0.015825 -0.037053 0.040597 -In 8.82326 5.93694 5.93694 -0.014443 -0.008009 -0.008009 -In 5.93694 8.82326 5.93694 -0.008009 -0.014443 -0.008009 -In 5.93694 5.93694 8.82326 -0.008009 -0.008009 -0.014443 -In 2.92476 8.78178 8.78178 -0.009076 -0.043103 -0.043103 -In 8.78178 2.92476 8.78178 -0.043103 -0.009076 -0.043103 -In 8.78178 8.78178 2.92476 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10.03881 7.516 7.516 0.069423 -0.063373 -0.063373 -P 7.516 10.03881 7.516 -0.063373 0.069423 -0.063373 -P 7.516 7.516 10.03881 -0.063373 -0.063373 0.069423 -P 1.44222 10.23341 7.32204 -0.023334 0.030102 -0.010715 -P 1.44222 7.32204 10.23341 -0.023334 -0.010715 0.030102 -P 10.23341 1.44222 7.32204 0.030102 -0.023334 -0.010715 -P 10.23341 7.32204 1.44222 0.030102 -0.010715 -0.023334 -P 7.32204 1.44222 10.23341 -0.010715 -0.023334 0.030102 -P 7.32204 10.23341 1.44222 -0.010715 0.030102 -0.023334 -P 10.23333 10.23333 4.40693 0.041549 0.041549 -0.007856 -P 10.23333 4.40693 10.23333 0.041549 -0.007856 0.041549 -P 4.40693 10.23333 10.23333 -0.007856 0.041549 0.041549 -P 7.32262 7.32262 4.40744 -0.005539 -0.005539 -0.006456 -P 7.32262 4.40744 7.32262 -0.005539 -0.006456 -0.005539 -P 4.40744 7.32262 7.32262 -0.006456 -0.005539 -0.005539 -P 1.43826 1.43826 10.22842 -0.005374 -0.005374 0.019892 -P 1.43826 10.22842 1.43826 -0.005374 0.019892 -0.005374 -P 10.22842 1.43826 1.43826 0.019892 -0.005374 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8.82382 0.023626 0.023626 -0.020737 -In 11.61926 8.82382 11.61926 0.023626 -0.020737 0.023626 -In 8.82382 11.61926 11.61926 -0.020737 0.023626 0.023626 -In 11.61829 8.73755 5.93333 0.030212 -0.027289 0.013826 -In 11.61829 5.93333 8.73755 0.030212 0.013826 -0.027289 -In 8.73755 11.61829 5.93333 -0.027289 0.030212 0.013826 -In 8.73755 5.93333 11.61829 -0.027289 0.013826 0.030212 -In 5.93333 11.61829 8.73755 0.013826 0.030212 -0.027289 -In 5.93333 8.73755 11.61829 0.013826 -0.027289 0.030212 -In 8.82132 5.93442 5.93442 -0.007801 -0.004027 -0.004027 -In 5.93442 8.82132 5.93442 -0.004027 -0.007801 -0.004027 -In 5.93442 5.93442 8.82132 -0.004027 -0.004027 -0.007801 -In 2.9252 8.78013 8.78013 -0.008411 -0.025282 -0.025282 -In 8.78013 2.9252 8.78013 -0.025282 -0.008411 -0.025282 -In 8.78013 8.78013 2.9252 -0.025282 -0.025282 -0.008411 -In 2.92691 11.69334 11.69334 -0.010223 0.013536 0.013536 -In 11.69334 2.92691 11.69334 0.013536 -0.010223 0.013536 -In 11.69334 11.69334 2.92691 0.013536 0.013536 -0.010223 -In 2.92483 11.69167 5.86196 0.002655 0.009925 0.014251 -In 11.69167 2.92483 5.86196 0.009925 0.002655 0.014251 -In 2.92483 5.86196 11.69167 0.002655 0.014251 0.009925 -In 11.69167 5.86196 2.92483 0.009925 0.014251 0.002655 -In 5.86196 2.92483 11.69167 0.014251 0.002655 0.009925 -In 5.86196 11.69167 2.92483 0.014251 0.009925 0.002655 -In 2.92287 5.86526 5.86526 0.016039 -0.005685 -0.005685 -In 5.86526 2.92287 5.86526 -0.005685 0.016039 -0.005685 -In 5.86526 5.86526 2.92287 -0.005685 -0.005685 0.016039 -In 2.9257 2.9257 8.78059 -0.019255 -0.019255 -0.033613 -In 2.9257 8.78059 2.9257 -0.019255 -0.033613 -0.019255 -In 8.78059 2.9257 2.9257 -0.033613 -0.019255 -0.019255 -In 2.92575 2.92575 2.92575 0.011975 0.011975 0.011975 -P 10.04385 10.04385 10.04385 0.049118 0.049118 0.049118 -P 10.04401 7.50949 7.50949 0.065032 -0.05153 -0.05153 -P 7.50949 10.04401 7.50949 -0.05153 0.065032 -0.05153 -P 7.50949 7.50949 10.04401 -0.05153 -0.05153 0.065032 -P 1.44346 10.2337 7.3211 -0.023721 0.026253 -0.008287 -P 1.44346 7.3211 10.2337 -0.023721 -0.008287 0.026253 -P 10.2337 1.44346 7.3211 0.026253 -0.023721 -0.008287 -P 10.2337 7.3211 1.44346 0.026253 -0.008287 -0.023721 -P 7.3211 1.44346 10.2337 -0.008287 -0.023721 0.026253 -P 7.3211 10.2337 1.44346 -0.008287 0.026253 -0.023721 -P 10.23409 10.23409 4.40651 0.030609 0.030609 -0.006442 -P 10.23409 4.40651 10.23409 0.030609 -0.006442 0.030609 -P 4.40651 10.23409 10.23409 -0.006442 0.030609 0.030609 -P 7.32216 7.32216 4.4072 -0.009531 -0.009531 -0.004455 -P 7.32216 4.4072 7.32216 -0.009531 -0.004455 -0.009531 -P 4.4072 7.32216 7.32216 -0.004455 -0.009531 -0.009531 -P 1.43999 1.43999 10.22874 -0.011883 -0.011883 0.0203 -P 1.43999 10.22874 1.43999 -0.011883 0.0203 -0.011883 -P 10.22874 1.43999 1.43999 0.0203 -0.011883 -0.011883 -P 1.43944 7.32771 4.41026 -0.020356 -0.006317 -0.003456 -P 1.43944 4.41026 7.32771 -0.020356 -0.003456 -0.006317 -P 7.32771 1.43944 4.41026 -0.006317 -0.020356 -0.003456 -P 4.41026 1.43944 7.32771 -0.003456 -0.020356 -0.006317 -P 7.32771 4.41026 1.43944 -0.006317 -0.003456 -0.020356 -P 4.41026 7.32771 1.43944 -0.003456 -0.006317 -0.020356 -P 10.22561 4.40863 4.40863 0.041438 0.020277 0.020277 -P 4.40863 10.22561 4.40863 0.020277 0.041438 0.020277 -P 4.40863 4.40863 10.22561 0.020277 0.020277 0.041438 -P 1.45913 1.45913 4.39378 -0.007303 -0.007303 -0.019176 -P 1.45913 4.39378 1.45913 -0.007303 -0.019176 -0.007303 -P 4.39378 1.45913 1.45913 -0.019176 -0.007303 -0.007303 -P 4.3947 4.3947 4.3947 -0.01554 -0.01554 -0.01554 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05923987 stress="-19.74639 -0.09177 -0.09177 -0.09177 -19.74639 -0.09177 -0.09177 -0.09177 -19.74639" pbc="T T T" -In 11.6272 11.6272 8.81702 -0.0011 -0.0011 0.015951 -In 11.6272 8.81702 11.6272 -0.0011 0.015951 -0.0011 -In 8.81702 11.6272 11.6272 0.015951 -0.0011 -0.0011 -In 11.62668 8.73662 5.92819 8.4e-5 0.000799 0.009193 -In 11.62668 5.92819 8.73662 8.4e-5 0.009193 0.000799 -In 8.73662 11.62668 5.92819 0.000799 8.4e-5 0.009193 -In 8.73662 5.92819 11.62668 0.000799 0.009193 8.4e-5 -In 5.92819 11.62668 8.73662 0.009193 8.4e-5 0.000799 -In 5.92819 8.73662 11.62668 0.009193 0.000799 8.4e-5 -In 8.81577 5.92723 5.92723 0.010978 0.008384 0.008384 -In 5.92723 8.81577 5.92723 0.008384 0.010978 0.008384 -In 5.92723 5.92723 8.81577 0.008384 0.008384 0.010978 -In 2.92645 8.77544 8.77544 -0.007833 0.025537 0.025537 -In 8.77544 2.92645 8.77544 0.025537 -0.007833 0.025537 -In 8.77544 8.77544 2.92645 0.025537 0.025537 -0.007833 -In 2.92693 11.69444 11.69444 -0.010944 0.004271 0.004271 -In 11.69444 2.92693 11.69444 0.004271 -0.010944 0.004271 -In 11.69444 11.69444 2.92693 0.004271 0.004271 -0.010944 -In 2.92768 11.693 5.86193 -0.015133 0.007427 0.003398 -In 11.693 2.92768 5.86193 0.007427 -0.015133 0.003398 -In 2.92768 5.86193 11.693 -0.015133 0.003398 0.007427 -In 11.693 5.86193 2.92768 0.007427 0.003398 -0.015133 -In 5.86193 2.92768 11.693 0.003398 -0.015133 0.007427 -In 5.86193 11.693 2.92768 0.003398 0.007427 -0.015133 -In 2.92453 5.86551 5.86551 0.008578 -0.017176 -0.017176 -In 5.86551 2.92453 5.86551 -0.017176 0.008578 -0.017176 -In 5.86551 5.86551 2.92453 -0.017176 -0.017176 0.008578 -In 2.92519 2.92519 8.77601 0.012265 0.012265 0.006085 -In 2.92519 8.77601 2.92519 0.012265 0.006085 0.012265 -In 8.77601 2.92519 2.92519 0.006085 0.012265 0.012265 -In 2.9267 2.9267 2.9267 -0.004022 -0.004022 -0.004022 -P 10.05617 10.05617 10.05617 0.057827 0.057827 0.057827 -P 10.05884 7.49095 7.49095 0.053191 -0.018347 -0.018347 -P 7.49095 10.05884 7.49095 -0.018347 0.053191 -0.018347 -P 7.49095 7.49095 10.05884 -0.018347 -0.018347 0.053191 -P 1.44702 10.23452 7.31841 -0.024868 0.015108 -0.001239 -P 1.44702 7.31841 10.23452 -0.024868 -0.001239 0.015108 -P 10.23452 1.44702 7.31841 0.015108 -0.024868 -0.001239 -P 10.23452 7.31841 1.44702 0.015108 -0.001239 -0.024868 -P 7.31841 1.44702 10.23452 -0.001239 -0.024868 0.015108 -P 7.31841 10.23452 1.44702 -0.001239 0.015108 -0.024868 -P 10.23624 10.23624 4.4053 -0.000414 -0.000414 -0.002024 -P 10.23624 4.4053 10.23624 -0.000414 -0.002024 -0.000414 -P 4.4053 10.23624 10.23624 -0.002024 -0.000414 -0.000414 -P 7.32084 7.32084 4.4065 -0.02088 -0.02088 0.001704 -P 7.32084 4.4065 7.32084 -0.02088 0.001704 -0.02088 -P 4.4065 7.32084 7.32084 0.001704 -0.02088 -0.02088 -P 1.44491 1.44491 10.22965 -0.030615 -0.030615 0.021574 -P 1.44491 10.22965 1.44491 -0.030615 0.021574 -0.030615 -P 10.22965 1.44491 1.44491 0.021574 -0.030615 -0.030615 -P 1.44156 7.3253 4.40889 -0.001595 -0.006382 -0.001552 -P 1.44156 4.40889 7.3253 -0.001595 -0.001552 -0.006382 -P 7.3253 1.44156 4.40889 -0.006382 -0.001595 -0.001552 -P 4.40889 1.44156 7.3253 -0.001552 -0.001595 -0.006382 -P 7.3253 4.40889 1.44156 -0.006382 -0.001552 -0.001595 -P 4.40889 7.3253 1.44156 -0.001552 -0.006382 -0.001595 -P 10.22872 4.41079 4.41079 0.006453 -0.026368 -0.026368 -P 4.41079 10.22872 4.41079 -0.026368 0.006453 -0.026368 -P 4.41079 4.41079 10.22872 -0.026368 -0.026368 0.006453 -P 1.45801 1.45801 4.39449 0.014905 0.014905 -0.019309 -P 1.45801 4.39449 1.45801 0.014905 -0.019309 0.014905 -P 4.39449 1.45801 1.45801 -0.019309 0.014905 0.014905 -P 4.39444 4.39444 4.39444 -0.009611 -0.009611 -0.009611 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05980056 stress="-19.5793 -0.12205 -0.12205 -0.12205 -19.5793 -0.12205 -0.12205 -0.12205 -19.5793" pbc="T T T" -In 11.62898 11.62898 8.81549 -0.006612 -0.006612 0.024231 -In 11.62898 8.81549 11.62898 -0.006612 0.024231 -0.006612 -In 8.81549 11.62898 11.62898 0.024231 -0.006612 -0.006612 -In 11.62856 8.73641 5.92704 -0.006704 0.007128 0.008164 -In 11.62856 5.92704 8.73641 -0.006704 0.008164 0.007128 -In 8.73641 11.62856 5.92704 0.007128 -0.006704 0.008164 -In 8.73641 5.92704 11.62856 0.007128 0.008164 -0.006704 -In 5.92704 11.62856 8.73641 0.008164 -0.006704 0.007128 -In 5.92704 8.73641 11.62856 0.008164 0.007128 -0.006704 -In 8.81453 5.92561 5.92561 0.015158 0.011265 0.011265 -In 5.92561 8.81453 5.92561 0.011265 0.015158 0.011265 -In 5.92561 5.92561 8.81453 0.011265 0.011265 0.015158 -In 2.92673 8.77439 8.77439 -0.007868 0.036958 0.036958 -In 8.77439 2.92673 8.77439 0.036958 -0.007868 0.036958 -In 8.77439 8.77439 2.92673 0.036958 0.036958 -0.007868 -In 2.92694 11.69469 11.69469 -0.011098 0.00226 0.00226 -In 11.69469 2.92694 11.69469 0.00226 -0.011098 0.00226 -In 11.69469 11.69469 2.92694 0.00226 0.00226 -0.011098 -In 2.92832 11.69331 5.86193 -0.019094 0.006901 0.000911 -In 11.69331 2.92832 5.86193 0.006901 -0.019094 0.000911 -In 2.92832 5.86193 11.69331 -0.019094 0.000911 0.006901 -In 11.69331 5.86193 2.92832 0.006901 0.000911 -0.019094 -In 5.86193 2.92832 11.69331 0.000911 -0.019094 0.006901 -In 5.86193 11.69331 2.92832 0.000911 0.006901 -0.019094 -In 2.9249 5.86557 5.86557 0.006998 -0.019828 -0.019828 -In 5.86557 2.9249 5.86557 -0.019828 0.006998 -0.019828 -In 5.86557 5.86557 2.9249 -0.019828 -0.019828 0.006998 -In 2.92508 2.92508 8.77498 0.019207 0.019207 0.014888 -In 2.92508 8.77498 2.92508 0.019207 0.014888 0.019207 -In 8.77498 2.92508 2.92508 0.014888 0.019207 0.019207 -In 2.92692 2.92692 2.92692 -0.007627 -0.007627 -0.007627 -P 10.05894 10.05894 10.05894 0.059861 0.059861 0.059861 -P 10.06216 7.48679 7.48679 0.050753 -0.011141 -0.011141 -P 7.48679 10.06216 7.48679 -0.011141 0.050753 -0.011141 -P 7.48679 7.48679 10.06216 -0.011141 -0.011141 0.050753 -P 1.44781 10.2347 7.31781 -0.025128 0.012553 0.00035 -P 1.44781 7.31781 10.2347 -0.025128 0.00035 0.012553 -P 10.2347 1.44781 7.31781 0.012553 -0.025128 0.00035 -P 10.2347 7.31781 1.44781 0.012553 0.00035 -0.025128 -P 7.31781 1.44781 10.2347 0.00035 -0.025128 0.012553 -P 7.31781 10.2347 1.44781 0.00035 0.012553 -0.025128 -P 10.23673 10.23673 4.40503 -0.007364 -0.007364 -0.000956 -P 10.23673 4.40503 10.23673 -0.007364 -0.000956 -0.007364 -P 4.40503 10.23673 10.23673 -0.000956 -0.007364 -0.007364 -P 7.32055 7.32055 4.40635 -0.023438 -0.023438 0.003185 -P 7.32055 4.40635 7.32055 -0.023438 0.003185 -0.023438 -P 4.40635 7.32055 7.32055 0.003185 -0.023438 -0.023438 -P 1.44602 1.44602 10.22985 -0.034845 -0.034845 0.021879 -P 1.44602 10.22985 1.44602 -0.034845 0.021879 -0.034845 -P 10.22985 1.44602 1.44602 0.021879 -0.034845 -0.034845 -P 1.44204 7.32476 4.40858 0.002664 -0.006444 -0.001133 -P 1.44204 4.40858 7.32476 0.002664 -0.001133 -0.006444 -P 7.32476 1.44204 4.40858 -0.006444 0.002664 -0.001133 -P 4.40858 1.44204 7.32476 -0.001133 0.002664 -0.006444 -P 7.32476 4.40858 1.44204 -0.006444 -0.001133 0.002664 -P 4.40858 7.32476 1.44204 -0.001133 -0.006444 0.002664 -P 10.22942 4.41127 4.41127 -0.001269 -0.036779 -0.036779 -P 4.41127 10.22942 4.41127 -0.036779 -0.001269 -0.036779 -P 4.41127 4.41127 10.22942 -0.036779 -0.036779 -0.001269 -P 1.45775 1.45775 4.39465 0.019871 0.019871 -0.019309 -P 1.45775 4.39465 1.45775 0.019871 -0.019309 0.019871 -P 4.39465 1.45775 1.45775 -0.019309 0.019871 0.019871 -P 4.39438 4.39438 4.39438 -0.00827 -0.00827 -0.00827 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz deleted file mode 100644 index a6a31768df..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz +++ /dev/null @@ -1,5005 +0,0 @@ -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.84190038 stress="-16.75513 -1.00427 -1.00427 -1.00427 -16.75513 -1.00427 -1.00427 -1.00427 -16.75513" pbc="T T T" -In 10.04183 10.04183 10.04183 0.041877 0.041877 0.041877 -In 10.10104 7.47632 7.47632 0.034284 -0.022289 -0.022289 -In 7.47632 10.10104 7.47632 -0.022289 0.034284 -0.022289 -In 7.47632 7.47632 10.10104 -0.022289 -0.022289 0.034284 -In 1.45055 10.24891 7.31198 0.021423 -0.032421 0.036984 -In 1.45055 7.31198 10.24891 0.021423 0.036984 -0.032421 -In 10.24891 1.45055 7.31198 -0.032421 0.021423 0.036984 -In 10.24891 7.31198 1.45055 -0.032421 0.036984 0.021423 -In 7.31198 1.45055 10.24891 0.036984 0.021423 -0.032421 -In 7.31198 10.24891 1.45055 0.036984 -0.032421 0.021423 -In 10.24668 10.24668 4.39645 -0.085221 -0.085221 -0.070431 -In 10.24668 4.39645 10.24668 -0.085221 -0.070431 -0.085221 -In 4.39645 10.24668 10.24668 -0.070431 -0.085221 -0.085221 -In 7.31657 7.31657 4.40379 0.046458 0.046458 -0.089546 -In 7.31657 4.40379 7.31657 0.046458 -0.089546 0.046458 -In 4.40379 7.31657 7.31657 -0.089546 0.046458 0.046458 -In 1.41561 1.41561 10.23697 0.036937 0.036937 -0.023521 -In 1.41561 10.23697 1.41561 0.036937 -0.023521 0.036937 -In 10.23697 1.41561 1.41561 -0.023521 0.036937 0.036937 -In 1.4307 7.31463 4.42024 0.086807 0.09445 -0.143523 -In 1.4307 4.42024 7.31463 0.086807 -0.143523 0.09445 -In 7.31463 1.4307 4.42024 0.09445 0.086807 -0.143523 -In 4.42024 1.4307 7.31463 -0.143523 0.086807 0.09445 -In 7.31463 4.42024 1.4307 0.09445 -0.143523 0.086807 -In 4.42024 7.31463 1.4307 -0.143523 0.09445 0.086807 -In 10.24391 4.42578 4.42578 -0.131195 -0.203584 -0.203584 -In 4.42578 10.24391 4.42578 -0.203584 -0.131195 -0.203584 -In 4.42578 4.42578 10.24391 -0.203584 -0.203584 -0.131195 -In 1.46268 1.46268 4.3879 -0.050667 -0.050667 -0.086918 -In 1.46268 4.3879 1.46268 -0.050667 -0.086918 -0.050667 -In 4.3879 1.46268 1.46268 -0.086918 -0.050667 -0.050667 -In 4.39172 4.39172 4.39172 -0.04667 -0.04667 -0.04667 -P 11.63579 11.63579 8.78316 0.003665 0.003665 -0.000326 -P 11.63579 8.78316 11.63579 0.003665 -0.000326 0.003665 -P 8.78316 11.63579 11.63579 -0.000326 0.003665 0.003665 -P 11.65687 8.77813 5.90054 0.002629 -0.011939 -0.0133 -P 11.65687 5.90054 8.77813 0.002629 -0.0133 -0.011939 -P 8.77813 11.65687 5.90054 -0.011939 0.002629 -0.0133 -P 8.77813 5.90054 11.65687 -0.011939 -0.0133 0.002629 -P 5.90054 11.65687 8.77813 -0.0133 0.002629 -0.011939 -P 5.90054 8.77813 11.65687 -0.0133 -0.011939 0.002629 -P 8.78749 5.91274 5.91274 -0.002351 -0.029403 -0.029403 -P 5.91274 8.78749 5.91274 -0.029403 -0.002351 -0.029403 -P 5.91274 5.91274 8.78749 -0.029403 -0.029403 -0.002351 -P 2.91323 8.77778 8.77778 0.103792 0.010989 0.010989 -P 8.77778 2.91323 8.77778 0.010989 0.103792 0.010989 -P 8.77778 8.77778 2.91323 0.010989 0.010989 0.103792 -P 2.91347 11.69526 11.69526 0.049784 0.067148 0.067148 -P 11.69526 2.91347 11.69526 0.067148 0.049784 0.067148 -P 11.69526 11.69526 2.91347 0.067148 0.067148 0.049784 -P 2.92287 11.70578 5.8528 0.047246 -0.03667 0.013318 -P 11.70578 2.92287 5.8528 -0.03667 0.047246 0.013318 -P 2.92287 5.8528 11.70578 0.047246 0.013318 -0.03667 -P 11.70578 5.8528 2.92287 -0.03667 0.013318 0.047246 -P 5.8528 2.92287 11.70578 0.013318 0.047246 -0.03667 -P 5.8528 11.70578 2.92287 0.013318 -0.03667 0.047246 -P 2.92039 5.85841 5.85841 0.071646 -0.000722 -0.000722 -P 5.85841 2.92039 5.85841 -0.000722 0.071646 -0.000722 -P 5.85841 5.85841 2.92039 -0.000722 -0.000722 0.071646 -P 2.89794 2.89794 8.78318 0.214974 0.214974 -0.020325 -P 2.89794 8.78318 2.89794 0.214974 -0.020325 0.214974 -P 8.78318 2.89794 2.89794 -0.020325 0.214974 0.214974 -P 2.92046 2.92046 2.92046 0.063319 0.063319 0.063319 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428286 stress="-15.61522 -0.19397 -0.19397 -0.19397 -15.61522 -0.19397 -0.19397 -0.19397 -15.61522" pbc="T T T" -In 10.07241 10.07241 10.07241 0.008463 0.008463 0.008463 -In 10.12341 7.44476 7.44476 -0.003565 0.00243 0.00243 -In 7.44476 10.12341 7.44476 0.00243 -0.003565 0.00243 -In 7.44476 7.44476 10.12341 0.00243 0.00243 -0.003565 -In 1.45313 10.24242 7.31607 -0.001803 0.003807 -0.001861 -In 1.45313 7.31607 10.24242 -0.001803 -0.001861 0.003807 -In 10.24242 1.45313 7.31607 0.003807 -0.001803 -0.001861 -In 10.24242 7.31607 1.45313 0.003807 -0.001861 -0.001803 -In 7.31607 1.45313 10.24242 -0.001861 -0.001803 0.003807 -In 7.31607 10.24242 1.45313 -0.001861 0.003807 -0.001803 -In 10.23958 10.23958 4.39221 1.6e-5 1.6e-5 0.001382 -In 10.23958 4.39221 10.23958 1.6e-5 0.001382 1.6e-5 -In 4.39221 10.23958 10.23958 0.001382 1.6e-5 1.6e-5 -In 7.31815 7.31815 4.39793 -0.002272 -0.002272 -0.002074 -In 7.31815 4.39793 7.31815 -0.002272 -0.002074 -0.002272 -In 4.39793 7.31815 7.31815 -0.002074 -0.002272 -0.002272 -In 1.43558 1.43558 10.23438 -0.000145 -0.000145 0.00265 -In 1.43558 10.23438 1.43558 -0.000145 0.00265 -0.000145 -In 10.23438 1.43558 1.43558 0.00265 -0.000145 -0.000145 -In 1.44648 7.31457 4.40373 -0.002975 0.003589 -0.004047 -In 1.44648 4.40373 7.31457 -0.002975 -0.004047 0.003589 -In 7.31457 1.44648 4.40373 0.003589 -0.002975 -0.004047 -In 4.40373 1.44648 7.31457 -0.004047 -0.002975 0.003589 -In 7.31457 4.40373 1.44648 0.003589 -0.004047 -0.002975 -In 4.40373 7.31457 1.44648 -0.004047 0.003589 -0.002975 -In 10.23832 4.4038 4.4038 0.00162 -0.0007 -0.0007 -In 4.4038 10.23832 4.4038 -0.0007 0.00162 -0.0007 -In 4.4038 4.4038 10.23832 -0.0007 -0.0007 0.00162 -In 1.45922 1.45922 4.38527 -0.0008 -0.0008 -0.000535 -In 1.45922 4.38527 1.45922 -0.0008 -0.000535 -0.0008 -In 4.38527 1.45922 1.45922 -0.000535 -0.0008 -0.0008 -In 4.38948 4.38948 4.38948 -0.002736 -0.002736 -0.002736 -P 11.65214 11.65214 8.78407 0.002709 0.002709 0.004017 -P 11.65214 8.78407 11.65214 0.002709 0.004017 0.002709 -P 8.78407 11.65214 11.65214 0.004017 0.002709 0.002709 -P 11.66812 8.77452 5.88764 -0.000513 0.00258 -0.000171 -P 11.66812 5.88764 8.77452 -0.000513 -0.000171 0.00258 -P 8.77452 11.66812 5.88764 0.00258 -0.000513 -0.000171 -P 8.77452 5.88764 11.66812 0.00258 -0.000171 -0.000513 -P 5.88764 11.66812 8.77452 -0.000171 -0.000513 0.00258 -P 5.88764 8.77452 11.66812 -0.000171 0.00258 -0.000513 -P 8.78583 5.89456 5.89456 -0.000541 -0.002548 -0.002548 -P 5.89456 8.78583 5.89456 -0.002548 -0.000541 -0.002548 -P 5.89456 5.89456 8.78583 -0.002548 -0.002548 -0.000541 -P 2.92288 8.77711 8.77711 -0.001422 0.003875 0.003875 -P 8.77711 2.92288 8.77711 0.003875 -0.001422 0.003875 -P 8.77711 8.77711 2.92288 0.003875 0.003875 -0.001422 -P 2.92025 11.6995 11.6995 -0.005062 0.001915 0.001915 -P 11.6995 2.92025 11.6995 0.001915 -0.005062 0.001915 -P 11.6995 11.6995 2.92025 0.001915 0.001915 -0.005062 -P 2.92468 11.70181 5.85368 0.002096 -0.001643 0.00044 -P 11.70181 2.92468 5.85368 -0.001643 0.002096 0.00044 -P 2.92468 5.85368 11.70181 0.002096 0.00044 -0.001643 -P 11.70181 5.85368 2.92468 -0.001643 0.00044 0.002096 -P 5.85368 2.92468 11.70181 0.00044 0.002096 -0.001643 -P 5.85368 11.70181 2.92468 0.00044 -0.001643 0.002096 -P 2.9268 5.85684 5.85684 -0.001892 -0.001839 -0.001839 -P 5.85684 2.9268 5.85684 -0.001839 -0.001892 -0.001839 -P 5.85684 5.85684 2.9268 -0.001839 -0.001839 -0.001892 -P 2.92147 2.92147 8.77858 -0.001868 -0.001868 0.001581 -P 2.92147 8.77858 2.92147 -0.001868 0.001581 -0.001868 -P 8.77858 2.92147 2.92147 0.001581 -0.001868 -0.001868 -P 2.92515 2.92515 2.92515 -0.002432 -0.002432 -0.002432 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428345 stress="-15.60793 -0.19625 -0.19625 -0.19625 -15.60793 -0.19625 -0.19625 -0.19625 -15.60793" pbc="T T T" -In 10.07262 10.07262 10.07262 0.008566 0.008566 0.008566 -In 10.12349 7.44468 7.44468 -0.003463 0.00199 0.00199 -In 7.44468 10.12349 7.44468 0.00199 -0.003463 0.00199 -In 7.44468 7.44468 10.12349 0.00199 0.00199 -0.003463 -In 1.45308 10.24243 7.31615 -0.001663 0.003847 -0.002452 -In 1.45308 7.31615 10.24243 -0.001663 -0.002452 0.003847 -In 10.24243 1.45308 7.31615 0.003847 -0.001663 -0.002452 -In 10.24243 7.31615 1.45308 0.003847 -0.002452 -0.001663 -In 7.31615 1.45308 10.24243 -0.002452 -0.001663 0.003847 -In 7.31615 10.24243 1.45308 -0.002452 0.003847 -0.001663 -In 10.23964 10.23964 4.39218 -0.0004 -0.0004 0.001495 -In 10.23964 4.39218 10.23964 -0.0004 0.001495 -0.0004 -In 4.39218 10.23964 10.23964 0.001495 -0.0004 -0.0004 -In 7.31817 7.31817 4.39784 -0.002642 -0.002642 -0.002036 -In 7.31817 4.39784 7.31817 -0.002642 -0.002036 -0.002642 -In 4.39784 7.31817 7.31817 -0.002036 -0.002642 -0.002642 -In 1.43562 1.43562 10.2344 -0.000188 -0.000188 0.003161 -In 1.43562 10.2344 1.43562 -0.000188 0.003161 -0.000188 -In 10.2344 1.43562 1.43562 0.003161 -0.000188 -0.000188 -In 1.44648 7.3146 4.40374 -0.003234 0.003551 -0.0044 -In 1.44648 4.40374 7.3146 -0.003234 -0.0044 0.003551 -In 7.3146 1.44648 4.40374 0.003551 -0.003234 -0.0044 -In 4.40374 1.44648 7.3146 -0.0044 -0.003234 0.003551 -In 7.3146 4.40374 1.44648 0.003551 -0.0044 -0.003234 -In 4.40374 7.3146 1.44648 -0.0044 0.003551 -0.003234 -In 10.23829 4.40381 4.40381 0.002207 -0.000985 -0.000985 -In 4.40381 10.23829 4.40381 -0.000985 0.002207 -0.000985 -In 4.40381 4.40381 10.23829 -0.000985 -0.000985 0.002207 -In 1.45928 1.45928 4.38519 -0.001178 -0.001178 -0.000309 -In 1.45928 4.38519 1.45928 -0.001178 -0.000309 -0.001178 -In 4.38519 1.45928 1.45928 -0.000309 -0.001178 -0.001178 -In 4.38939 4.38939 4.38939 -0.002805 -0.002805 -0.002805 -P 11.65217 11.65217 8.78405 0.002882 0.002882 0.004779 -P 11.65217 8.78405 11.65217 0.002882 0.004779 0.002882 -P 8.78405 11.65217 11.65217 0.004779 0.002882 0.002882 -P 11.6681 8.77455 5.88763 -0.000267 0.002365 -0.000126 -P 11.6681 5.88763 8.77455 -0.000267 -0.000126 0.002365 -P 8.77455 11.6681 5.88763 0.002365 -0.000267 -0.000126 -P 8.77455 5.88763 11.6681 0.002365 -0.000126 -0.000267 -P 5.88763 11.6681 8.77455 -0.000126 -0.000267 0.002365 -P 5.88763 8.77455 11.6681 -0.000126 0.002365 -0.000267 -P 8.78586 5.89451 5.89451 -0.001194 -0.002349 -0.002349 -P 5.89451 8.78586 5.89451 -0.002349 -0.001194 -0.002349 -P 5.89451 5.89451 8.78586 -0.002349 -0.002349 -0.001194 -P 2.92284 8.77712 8.77712 -0.001262 0.004235 0.004235 -P 8.77712 2.92284 8.77712 0.004235 -0.001262 0.004235 -P 8.77712 8.77712 2.92284 0.004235 0.004235 -0.001262 -P 2.92034 11.69948 11.69948 -0.006424 0.002472 0.002472 -P 11.69948 2.92034 11.69948 0.002472 -0.006424 0.002472 -P 11.69948 11.69948 2.92034 0.002472 0.002472 -0.006424 -P 2.92459 11.70185 5.85362 0.002683 -0.002054 0.000995 -P 11.70185 2.92459 5.85362 -0.002054 0.002683 0.000995 -P 2.92459 5.85362 11.70185 0.002683 0.000995 -0.002054 -P 11.70185 5.85362 2.92459 -0.002054 0.000995 0.002683 -P 5.85362 2.92459 11.70185 0.000995 0.002683 -0.002054 -P 5.85362 11.70185 2.92459 0.000995 -0.002054 0.002683 -P 2.92678 5.85677 5.85677 -0.001784 -0.001433 -0.001433 -P 5.85677 2.92678 5.85677 -0.001433 -0.001784 -0.001433 -P 5.85677 5.85677 2.92678 -0.001433 -0.001433 -0.001784 -P 2.92143 2.92143 8.77864 -0.00145 -0.00145 0.000936 -P 2.92143 8.77864 2.92143 -0.00145 0.000936 -0.00145 -P 8.77864 2.92143 2.92143 0.000936 -0.00145 -0.00145 -P 2.9251 2.9251 2.9251 -0.002264 -0.002264 -0.002264 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90438707 stress="-15.59915 -0.18403 -0.18403 -0.18403 -15.59915 -0.18403 -0.18403 -0.18403 -15.59915" pbc="T T T" -In 10.07396 10.07396 10.07396 0.005695 0.005695 0.005695 -In 10.12332 7.44471 7.44471 -0.004591 0.001139 0.001139 -In 7.44471 10.12332 7.44471 0.001139 -0.004591 0.001139 -In 7.44471 7.44471 10.12332 0.001139 0.001139 -0.004591 -In 1.45281 10.24284 7.3161 0.000685 0.001149 -0.001103 -In 1.45281 7.3161 10.24284 0.000685 -0.001103 0.001149 -In 10.24284 1.45281 7.3161 0.001149 0.000685 -0.001103 -In 10.24284 7.3161 1.45281 0.001149 -0.001103 0.000685 -In 7.3161 1.45281 10.24284 -0.001103 0.000685 0.001149 -In 7.3161 10.24284 1.45281 -0.001103 0.001149 0.000685 -In 10.23975 10.23975 4.39226 0.000717 0.000717 -0.001156 -In 10.23975 4.39226 10.23975 0.000717 -0.001156 0.000717 -In 4.39226 10.23975 10.23975 -0.001156 0.000717 0.000717 -In 7.31797 7.31797 4.39744 -0.000832 -0.000832 -0.002289 -In 7.31797 4.39744 7.31797 -0.000832 -0.002289 -0.000832 -In 4.39744 7.31797 7.31797 -0.002289 -0.000832 -0.000832 -In 1.43569 1.43569 10.23474 0.00033 0.00033 0.002326 -In 1.43569 10.23474 1.43569 0.00033 0.002326 0.00033 -In 10.23474 1.43569 1.43569 0.002326 0.00033 0.00033 -In 1.44618 7.315 4.40334 -0.001204 0.001142 -0.000949 -In 1.44618 4.40334 7.315 -0.001204 -0.000949 0.001142 -In 7.315 1.44618 4.40334 0.001142 -0.001204 -0.000949 -In 4.40334 1.44618 7.315 -0.000949 -0.001204 0.001142 -In 7.315 4.40334 1.44618 0.001142 -0.000949 -0.001204 -In 4.40334 7.315 1.44618 -0.000949 0.001142 -0.001204 -In 10.23844 4.40371 4.40371 0.00022 -0.001114 -0.001114 -In 4.40371 10.23844 4.40371 -0.001114 0.00022 -0.001114 -In 4.40371 4.40371 10.23844 -0.001114 -0.001114 0.00022 -In 1.45932 1.45932 4.38496 -0.002212 -0.002212 0.002718 -In 1.45932 4.38496 1.45932 -0.002212 0.002718 -0.002212 -In 4.38496 1.45932 1.45932 0.002718 -0.002212 -0.002212 -In 4.38892 4.38892 4.38892 -0.000758 -0.000758 -0.000758 -P 11.65252 11.65252 8.78448 0.00313 0.00313 0.00208 -P 11.65252 8.78448 11.65252 0.00313 0.00208 0.00313 -P 8.78448 11.65252 11.65252 0.00208 0.00313 0.00313 -P 11.66804 8.77487 5.88758 6.5e-5 0.000262 0.001403 -P 11.66804 5.88758 8.77487 6.5e-5 0.001403 0.000262 -P 8.77487 11.66804 5.88758 0.000262 6.5e-5 0.001403 -P 8.77487 5.88758 11.66804 0.000262 0.001403 6.5e-5 -P 5.88758 11.66804 8.77487 0.001403 6.5e-5 0.000262 -P 5.88758 8.77487 11.66804 0.001403 0.000262 6.5e-5 -P 8.78582 5.89417 5.89417 -0.002009 -0.000427 -0.000427 -P 5.89417 8.78582 5.89417 -0.000427 -0.002009 -0.000427 -P 5.89417 5.89417 8.78582 -0.000427 -0.000427 -0.002009 -P 2.92262 8.77754 8.77754 -0.001549 0.000577 0.000577 -P 8.77754 2.92262 8.77754 0.000577 -0.001549 0.000577 -P 8.77754 8.77754 2.92262 0.000577 0.000577 -0.001549 -P 2.91994 11.69968 11.69968 -0.001287 0.000712 0.000712 -P 11.69968 2.91994 11.69968 0.000712 -0.001287 0.000712 -P 11.69968 11.69968 2.91994 0.000712 0.000712 -0.001287 -P 2.92467 11.70175 5.8536 0.00036 -0.000363 0.000297 -P 11.70175 2.92467 5.8536 -0.000363 0.00036 0.000297 -P 2.92467 5.8536 11.70175 0.00036 0.000297 -0.000363 -P 11.70175 5.8536 2.92467 -0.000363 0.000297 0.00036 -P 5.8536 2.92467 11.70175 0.000297 0.00036 -0.000363 -P 5.8536 11.70175 2.92467 0.000297 -0.000363 0.00036 -P 2.92656 5.85648 5.85648 -0.005063 -0.000909 -0.000909 -P 5.85648 2.92656 5.85648 -0.000909 -0.005063 -0.000909 -P 5.85648 5.85648 2.92656 -0.000909 -0.000909 -0.005063 -P 2.92119 2.92119 8.77888 -0.000223 -0.000223 0.001334 -P 2.92119 8.77888 2.92119 -0.000223 0.001334 -0.000223 -P 8.77888 2.92119 2.92119 0.001334 -0.000223 -0.000223 -P 2.92477 2.92477 2.92477 -0.000936 -0.000936 -0.000936 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90441263 stress="-15.58882 -0.17365 -0.17365 -0.17365 -15.58882 -0.17365 -0.17365 -0.17365 -15.58882" pbc="T T T" -In 10.07502 10.07502 10.07502 0.003627 0.003627 0.003627 -In 10.1232 7.44473 7.44473 -0.005333 0.000319 0.000319 -In 7.44473 10.1232 7.44473 0.000319 -0.005333 0.000319 -In 7.44473 7.44473 10.1232 0.000319 0.000319 -0.005333 -In 1.45259 10.24315 7.31606 0.002476 -0.001027 8.3e-5 -In 1.45259 7.31606 10.24315 0.002476 8.3e-5 -0.001027 -In 10.24315 1.45259 7.31606 -0.001027 0.002476 8.3e-5 -In 10.24315 7.31606 1.45259 -0.001027 8.3e-5 0.002476 -In 7.31606 1.45259 10.24315 8.3e-5 0.002476 -0.001027 -In 7.31606 10.24315 1.45259 8.3e-5 -0.001027 0.002476 -In 10.23984 10.23984 4.39232 0.001648 0.001648 -0.003284 -In 10.23984 4.39232 10.23984 0.001648 -0.003284 0.001648 -In 4.39232 10.23984 10.23984 -0.003284 0.001648 0.001648 -In 7.31781 7.31781 4.39713 0.00062 0.00062 -0.002647 -In 7.31781 4.39713 7.31781 0.00062 -0.002647 0.00062 -In 4.39713 7.31781 7.31781 -0.002647 0.00062 0.00062 -In 1.43575 1.43575 10.23501 0.000812 0.000812 0.00165 -In 1.43575 10.23501 1.43575 0.000812 0.00165 0.000812 -In 10.23501 1.43575 1.43575 0.00165 0.000812 0.000812 -In 1.44594 7.31532 4.40303 0.000399 -0.000727 0.001834 -In 1.44594 4.40303 7.31532 0.000399 0.001834 -0.000727 -In 7.31532 1.44594 4.40303 -0.000727 0.000399 0.001834 -In 4.40303 1.44594 7.31532 0.001834 0.000399 -0.000727 -In 7.31532 4.40303 1.44594 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2.92101 2.92101 8.77906 0.000696 0.000696 0.001672 -P 2.92101 8.77906 2.92101 0.000696 0.001672 0.000696 -P 8.77906 2.92101 2.92101 0.001672 0.000696 0.000696 -P 2.92451 2.92451 2.92451 8.3e-5 8.3e-5 8.3e-5 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90447773 stress="-15.5831 -0.16357 -0.16357 -0.16357 -15.5831 -0.16357 -0.16357 -0.16357 -15.5831" pbc="T T T" -In 10.07639 10.07639 10.07639 0.002756 0.002756 0.002756 -In 10.12248 7.44478 7.44478 -0.004342 0.000394 0.000394 -In 7.44478 10.12248 7.44478 0.000394 -0.004342 0.000394 -In 7.44478 7.44478 10.12248 0.000394 0.000394 -0.004342 -In 1.45267 10.24332 7.31604 0.001366 -0.001452 0.000814 -In 1.45267 7.31604 10.24332 0.001366 0.000814 -0.001452 -In 10.24332 1.45267 7.31604 -0.001452 0.001366 0.000814 -In 10.24332 7.31604 1.45267 -0.001452 0.000814 0.001366 -In 7.31604 1.45267 10.24332 0.000814 0.001366 -0.001452 -In 7.31604 10.24332 1.45267 0.000814 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0.001003 0.001003 -0.000878 -In 1.45903 1.45903 4.38518 0.000231 0.000231 0.00142 -In 1.45903 4.38518 1.45903 0.000231 0.00142 0.000231 -In 4.38518 1.45903 1.45903 0.00142 0.000231 0.000231 -In 4.38829 4.38829 4.38829 0.001605 0.001605 0.001605 -P 11.65342 11.65342 8.78512 0.00181 0.00181 -0.002899 -P 11.65342 8.78512 11.65342 0.00181 -0.002899 0.00181 -P 8.78512 11.65342 11.65342 -0.002899 0.00181 0.00181 -P 11.66797 8.77518 5.8878 -0.002082 -0.000945 0.001304 -P 11.66797 5.8878 8.77518 -0.002082 0.001304 -0.000945 -P 8.77518 11.66797 5.8878 -0.000945 -0.002082 0.001304 -P 8.77518 5.8878 11.66797 -0.000945 0.001304 -0.002082 -P 5.8878 11.66797 8.77518 0.001304 -0.002082 -0.000945 -P 5.8878 8.77518 11.66797 0.001304 -0.000945 -0.002082 -P 8.78547 5.89376 5.89376 -0.002074 -0.000436 -0.000436 -P 5.89376 8.78547 5.89376 -0.000436 -0.002074 -0.000436 -P 5.89376 5.89376 8.78547 -0.000436 -0.000436 -0.002074 -P 2.92208 8.77792 8.77792 0.000991 -0.001347 -0.001347 -P 8.77792 2.92208 8.77792 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90448562 stress="-15.57793 -0.15872 -0.15872 -0.15872 -15.57793 -0.15872 -0.15872 -0.15872 -15.57793" pbc="T T T" -In 10.07702 10.07702 10.07702 0.003031 0.003031 0.003031 -In 10.12215 7.44481 7.44481 -0.004543 0.000475 0.000475 -In 7.44481 10.12215 7.44481 0.000475 -0.004543 0.000475 -In 7.44481 7.44481 10.12215 0.000475 0.000475 -0.004543 -In 1.45271 10.2434 7.31603 0.00097 -0.001479 0.001097 -In 1.45271 7.31603 10.2434 0.00097 0.001097 -0.001479 -In 10.2434 1.45271 7.31603 -0.001479 0.00097 0.001097 -In 10.2434 7.31603 1.45271 -0.001479 0.001097 0.00097 -In 7.31603 1.45271 10.2434 0.001097 0.00097 -0.001479 -In 7.31603 10.2434 1.45271 0.001097 -0.001479 0.00097 -In 10.24022 10.24022 4.39186 -0.002274 -0.002274 0.00135 -In 10.24022 4.39186 10.24022 -0.002274 0.00135 -0.002274 -In 4.39186 10.24022 10.24022 0.00135 -0.002274 -0.002274 -In 7.3177 7.3177 4.39627 -0.00187 -0.00187 -0.003018 -In 7.3177 4.39627 7.3177 -0.00187 -0.003018 -0.00187 -In 4.39627 7.3177 7.3177 -0.003018 -0.00187 -0.00187 -In 1.43596 1.43596 10.23564 0.002254 0.002254 0.001293 -In 1.43596 10.23564 1.43596 0.002254 0.001293 0.002254 -In 10.23564 1.43596 1.43596 0.001293 0.002254 0.002254 -In 1.44569 7.31563 4.40291 -0.001349 0.000734 0.000639 -In 1.44569 4.40291 7.31563 -0.001349 0.000639 0.000734 -In 7.31563 1.44569 4.40291 0.000734 -0.001349 0.000639 -In 4.40291 1.44569 7.31563 0.000639 -0.001349 0.000734 -In 7.31563 4.40291 1.44569 0.000734 0.000639 -0.001349 -In 4.40291 7.31563 1.44569 0.000639 0.000734 -0.001349 -In 10.23848 4.40334 4.40334 -0.00071 0.001826 0.001826 -In 4.40334 10.23848 4.40334 0.001826 -0.00071 0.001826 -In 4.40334 4.40334 10.23848 0.001826 0.001826 -0.00071 -In 1.45889 1.45889 4.38536 0.001435 0.001435 0.000121 -In 1.45889 4.38536 1.45889 0.001435 0.000121 0.001435 -In 4.38536 1.45889 1.45889 0.000121 0.001435 0.001435 -In 4.38818 4.38818 4.38818 0.001747 0.001747 0.001747 -P 11.65371 11.65371 8.78525 0.001104 0.001104 -0.004112 -P 11.65371 8.78525 11.65371 0.001104 -0.004112 0.001104 -P 8.78525 11.65371 11.65371 -0.004112 0.001104 0.001104 -P 11.66797 8.77522 5.88792 -0.003112 -0.000719 0.00067 -P 11.66797 5.88792 8.77522 -0.003112 0.00067 -0.000719 -P 8.77522 11.66797 5.88792 -0.000719 -0.003112 0.00067 -P 8.77522 5.88792 11.66797 -0.000719 0.00067 -0.003112 -P 5.88792 11.66797 8.77522 0.00067 -0.003112 -0.000719 -P 5.88792 8.77522 11.66797 0.00067 -0.000719 -0.003112 -P 8.78533 5.8937 5.8937 -0.001813 -0.001123 -0.001123 -P 5.8937 8.78533 5.8937 -0.001123 -0.001813 -0.001123 -P 5.8937 5.8937 8.78533 -0.001123 -0.001123 -0.001813 -P 2.92191 8.77794 8.77794 0.002218 -0.000935 -0.000935 -P 8.77794 2.92191 8.77794 -0.000935 0.002218 -0.000935 -P 8.77794 8.77794 2.92191 -0.000935 -0.000935 0.002218 -P 2.91964 11.69993 11.69993 0.002237 0.000423 0.000423 -P 11.69993 2.91964 11.69993 0.000423 0.002237 0.000423 -P 11.69993 11.69993 2.91964 0.000423 0.000423 0.002237 -P 2.92456 11.70171 5.85351 0.001032 -0.00066 0.001201 -P 11.70171 2.92456 5.85351 -0.00066 0.001032 0.001201 -P 2.92456 5.85351 11.70171 0.001032 0.001201 -0.00066 -P 11.70171 5.85351 2.92456 -0.00066 0.001201 0.001032 -P 5.85351 2.92456 11.70171 0.001201 0.001032 -0.00066 -P 5.85351 11.70171 2.92456 0.001201 -0.00066 0.001032 -P 2.92489 5.85585 5.85585 0.003707 0.000501 0.000501 -P 5.85585 2.92489 5.85585 0.000501 0.003707 0.000501 -P 5.85585 5.85585 2.92489 0.000501 0.000501 0.003707 -P 2.92087 2.92087 8.77958 0.000701 0.000701 -0.002695 -P 2.92087 8.77958 2.92087 0.000701 -0.002695 0.000701 -P 8.77958 2.92087 2.92087 -0.002695 0.000701 0.000701 -P 2.92418 2.92418 2.92418 -0.001896 -0.001896 -0.001896 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87980805 stress="-16.77387 -0.48864 -0.48864 -0.48864 -16.77387 -0.48864 -0.48864 -0.48864 -16.77387" pbc="T T T" -In 10.04385 10.04385 10.04385 0.035004 0.035004 0.035004 -In 10.10269 7.47524 7.47524 0.02558 -0.03937 -0.03937 -In 7.47524 10.10269 7.47524 -0.03937 0.02558 -0.03937 -In 7.47524 7.47524 10.10269 -0.03937 -0.03937 0.02558 -In 1.45158 10.24734 7.31376 0.015896 -0.024335 0.013332 -In 1.45158 7.31376 10.24734 0.015896 0.013332 -0.024335 -In 10.24734 1.45158 7.31376 -0.024335 0.015896 0.013332 -In 10.24734 7.31376 1.45158 -0.024335 0.013332 0.015896 -In 7.31376 1.45158 10.24734 0.013332 0.015896 -0.024335 -In 7.31376 10.24734 1.45158 0.013332 -0.024335 0.015896 -In 10.24257 10.24257 4.39305 -0.03134 -0.03134 -0.020872 -In 10.24257 4.39305 10.24257 -0.03134 -0.020872 -0.03134 -In 4.39305 10.24257 10.24257 -0.020872 -0.03134 -0.03134 -In 7.31881 7.31881 4.39947 0.011513 0.011513 -0.017855 -In 7.31881 4.39947 7.31881 0.011513 -0.017855 0.011513 -In 4.39947 7.31881 7.31881 -0.017855 0.011513 0.011513 -In 1.41739 1.41739 10.23584 0.047142 0.047142 -0.027106 -In 1.41739 10.23584 1.41739 0.047142 -0.027106 0.047142 -In 10.23584 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0.038827 0.002033 -In 4.40863 1.43772 7.32227 0.002033 0.038827 -0.017523 -In 7.32227 4.40863 1.43772 -0.017523 0.002033 0.038827 -In 4.40863 7.32227 1.43772 0.002033 -0.017523 0.038827 -In 10.2333 4.40931 4.40931 -0.014986 -0.00617 -0.00617 -In 4.40931 10.2333 4.40931 -0.00617 -0.014986 -0.00617 -In 4.40931 4.40931 10.2333 -0.00617 -0.00617 -0.014986 -In 1.45859 1.45859 4.38087 0.013873 0.013873 0.038989 -In 1.45859 4.38087 1.45859 0.013873 0.038989 0.013873 -In 4.38087 1.45859 1.45859 0.038989 0.013873 0.013873 -In 4.38795 4.38795 4.38795 0.024666 0.024666 0.024666 -P 11.63608 11.63608 8.78313 0.031538 0.031538 0.010658 -P 11.63608 8.78313 11.63608 0.031538 0.010658 0.031538 -P 8.78313 11.63608 11.63608 0.010658 0.031538 0.031538 -P 11.65708 8.77716 5.89947 0.027596 0.002362 -0.030992 -P 11.65708 5.89947 8.77716 0.027596 -0.030992 0.002362 -P 8.77716 11.65708 5.89947 0.002362 0.027596 -0.030992 -P 8.77716 5.89947 11.65708 0.002362 -0.030992 0.027596 -P 5.89947 11.65708 8.77716 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10.23947 4.39174 10.23947 0.004747 0.002124 0.004747 -In 4.39174 10.23947 10.23947 0.002124 0.004747 0.004747 -In 7.31916 7.31916 4.39976 0.000225 0.000225 -0.016008 -In 7.31916 4.39976 7.31916 0.000225 -0.016008 0.000225 -In 4.39976 7.31916 7.31916 -0.016008 0.000225 0.000225 -In 1.42676 1.42676 10.23061 0.001688 0.001688 0.027696 -In 1.42676 10.23061 1.42676 0.001688 0.027696 0.001688 -In 10.23061 1.42676 1.42676 0.027696 0.001688 0.001688 -In 1.44445 7.32102 4.407 -0.023899 -0.018139 -0.011506 -In 1.44445 4.407 7.32102 -0.023899 -0.011506 -0.018139 -In 7.32102 1.44445 4.407 -0.018139 -0.023899 -0.011506 -In 4.407 1.44445 7.32102 -0.011506 -0.023899 -0.018139 -In 7.32102 4.407 1.44445 -0.018139 -0.011506 -0.023899 -In 4.407 7.32102 1.44445 -0.011506 -0.018139 -0.023899 -In 10.22939 4.4057 4.4057 0.05663 0.015409 0.015409 -In 4.4057 10.22939 4.4057 0.015409 0.05663 0.015409 -In 4.4057 4.4057 10.22939 0.015409 0.015409 0.05663 -In 1.4599 1.4599 4.3853 -0.016206 -0.016206 -0.010212 -In 1.4599 4.3853 1.4599 -0.016206 -0.010212 -0.016206 -In 4.3853 1.4599 1.4599 -0.010212 -0.016206 -0.016206 -In 4.39086 4.39086 4.39086 -0.008167 -0.008167 -0.008167 -P 11.64066 11.64066 8.78466 0.023238 0.023238 -0.019917 -P 11.64066 8.78466 11.64066 0.023238 -0.019917 0.023238 -P 8.78466 11.64066 11.64066 -0.019917 0.023238 0.023238 -P 11.66107 8.77734 5.89484 0.012921 -0.017478 -0.012268 -P 11.66107 5.89484 8.77734 0.012921 -0.012268 -0.017478 -P 8.77734 11.66107 5.89484 -0.017478 0.012921 -0.012268 -P 8.77734 5.89484 11.66107 -0.017478 -0.012268 0.012921 -P 5.89484 11.66107 8.77734 -0.012268 0.012921 -0.017478 -P 5.89484 8.77734 11.66107 -0.012268 -0.017478 0.012921 -P 8.78886 5.90375 5.90375 -0.011648 -0.012822 -0.012822 -P 5.90375 8.78886 5.90375 -0.012822 -0.011648 -0.012822 -P 5.90375 5.90375 8.78886 -0.012822 -0.012822 -0.011648 -P 2.91952 8.77925 8.77925 0.031551 -0.018678 -0.018678 -P 8.77925 2.91952 8.77925 -0.018678 0.031551 -0.018678 -P 8.77925 8.77925 2.91952 -0.018678 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89912507 stress="-16.30257 -0.26609 -0.26609 -0.26609 -16.30257 -0.26609 -0.26609 -0.26609 -16.30257" pbc="T T T" -In 10.05446 10.05446 10.05446 0.039 0.039 0.039 -In 10.11064 7.4618 7.4618 0.031813 -0.03406 -0.03406 -In 7.4618 10.11064 7.4618 -0.03406 0.031813 -0.03406 -In 7.4618 7.4618 10.11064 -0.03406 -0.03406 0.031813 -In 1.45376 10.24338 7.31517 -0.007821 0.007436 -0.000264 -In 1.45376 7.31517 10.24338 -0.007821 -0.000264 0.007436 -In 10.24338 1.45376 7.31517 0.007436 -0.007821 -0.000264 -In 10.24338 7.31517 1.45376 0.007436 -0.000264 -0.007821 -In 7.31517 1.45376 10.24338 -0.000264 -0.007821 0.007436 -In 7.31517 10.24338 1.45376 -0.000264 0.007436 -0.007821 -In 10.23969 10.23969 4.39219 -0.0008 -0.0008 -0.001114 -In 10.23969 4.39219 10.23969 -0.0008 -0.001114 -0.0008 -In 4.39219 10.23969 10.23969 -0.001114 -0.0008 -0.0008 -In 7.31881 7.31881 4.39973 0.000228 0.000228 -0.012676 -In 7.31881 4.39973 7.31881 0.000228 -0.012676 0.000228 -In 4.39973 7.31881 7.31881 -0.012676 0.000228 0.000228 -In 1.42945 1.42945 10.23101 -0.003268 -0.003268 0.024074 -In 1.42945 10.23101 1.42945 -0.003268 0.024074 -0.003268 -In 10.23101 1.42945 1.42945 0.024074 -0.003268 -0.003268 -In 1.44501 7.31944 4.40573 -0.015987 -0.01442 -0.003932 -In 1.44501 4.40573 7.31944 -0.015987 -0.003932 -0.01442 -In 7.31944 1.44501 4.40573 -0.01442 -0.015987 -0.003932 -In 4.40573 1.44501 7.31944 -0.003932 -0.015987 -0.01442 -In 7.31944 4.40573 1.44501 -0.01442 -0.003932 -0.015987 -In 4.40573 7.31944 1.44501 -0.003932 -0.01442 -0.015987 -In 10.23187 4.40557 4.40557 0.037295 0.005973 0.005973 -In 4.40557 10.23187 4.40557 0.005973 0.037295 0.005973 -In 4.40557 4.40557 10.23187 0.005973 0.005973 0.037295 -In 1.45925 1.45925 4.38603 -0.007638 -0.007638 -0.011779 -In 1.45925 4.38603 1.45925 -0.007638 -0.011779 -0.007638 -In 4.38603 1.45925 1.45925 -0.011779 -0.007638 -0.007638 -In 4.39124 4.39124 4.39124 -0.010617 -0.010617 -0.010617 -P 11.64362 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10.23178 1.43452 1.43452 0.0175 -0.012812 -0.012812 -In 1.44607 7.31646 4.40333 -0.000949 -0.007243 0.010529 -In 1.44607 4.40333 7.31646 -0.000949 0.010529 -0.007243 -In 7.31646 1.44607 4.40333 -0.007243 -0.000949 0.010529 -In 4.40333 1.44607 7.31646 0.010529 -0.000949 -0.007243 -In 7.31646 4.40333 1.44607 -0.007243 0.010529 -0.000949 -In 4.40333 7.31646 1.44607 0.010529 -0.007243 -0.000949 -In 10.23654 4.40532 4.40532 0.000734 -0.011738 -0.011738 -In 4.40532 10.23654 4.40532 -0.011738 0.000734 -0.011738 -In 4.40532 4.40532 10.23654 -0.011738 -0.011738 0.000734 -In 1.45803 1.45803 4.3874 0.008436 0.008436 -0.01463 -In 1.45803 4.3874 1.45803 0.008436 -0.01463 0.008436 -In 4.3874 1.45803 1.45803 -0.01463 0.008436 0.008436 -In 4.39197 4.39197 4.39197 -0.01528 -0.01528 -0.01528 -P 11.64921 11.64921 8.78228 0.001531 0.001531 0.021903 -P 11.64921 8.78228 11.64921 0.001531 0.021903 0.001531 -P 8.78228 11.64921 11.64921 0.021903 0.001531 0.001531 -P 11.66715 8.7742 5.88832 -0.004559 0.006666 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0.003592 -8.5e-5 0.002572 -In 7.31485 4.40352 1.44632 0.002572 0.003592 -8.5e-5 -In 4.40352 7.31485 1.44632 0.003592 0.002572 -8.5e-5 -In 10.23811 4.40418 4.40418 -0.004544 -0.001262 -0.001262 -In 4.40418 10.23811 4.40418 -0.001262 -0.004544 -0.001262 -In 4.40418 4.40418 10.23811 -0.001262 -0.001262 -0.004544 -In 1.4584 1.4584 4.38652 0.006979 0.006979 -0.009765 -In 1.4584 4.38652 1.4584 0.006979 -0.009765 0.006979 -In 4.38652 1.4584 1.4584 -0.009765 0.006979 0.006979 -In 4.39082 4.39082 4.39082 -0.009609 -0.009609 -0.009609 -P 11.65115 11.65115 8.78376 0.000299 0.000299 0.002115 -P 11.65115 8.78376 11.65115 0.000299 0.002115 0.000299 -P 8.78376 11.65115 11.65115 0.002115 0.000299 0.000299 -P 11.66802 8.77414 5.88793 -0.003826 0.004767 0.002067 -P 11.66802 5.88793 8.77414 -0.003826 0.002067 0.004767 -P 8.77414 11.66802 5.88793 0.004767 -0.003826 0.002067 -P 8.77414 5.88793 11.66802 0.004767 0.002067 -0.003826 -P 5.88793 11.66802 8.77414 0.002067 -0.003826 0.004767 -P 5.88793 8.77414 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0.005692 -In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 -In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 -In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 -In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 -In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 -In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 -In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 -In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 -In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 -In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 -In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 -In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 -In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 -In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 -In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 -In 10.24646 1.46788 1.43669 0.004963 -0.008695 0.002332 -In 1.46851 7.30806 4.42029 -0.008543 0.003507 -0.011142 -In 1.41991 4.42908 7.33818 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0.009475 -0.007015 -In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 -In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 -In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 -In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 -In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 -In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 -In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 -In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 -In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 -In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 -In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 -In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 -In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 -In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 -In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 -In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 -In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 -In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 -In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 -In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 -In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 -In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 -In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 -In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 -In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 -P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 -P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 -P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 -P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 -P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 -P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 -P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 -P 5.9661 11.58973 8.71844 -0.008751 0.014138 -0.001115 -P 5.87156 8.79994 11.70724 0.007096 -0.000197 -0.001755 -P 8.75719 5.87209 5.85525 -0.003313 0.002321 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10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 -In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 -In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 -In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 -In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 -In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 -In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 -In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 -In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 -In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 -In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 -In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 -In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 -In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 -In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 -In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 -In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 -In 4.42603 4.42603 10.22757 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-Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90337856 stress="-17.87157 -0.01476 0.01199 -0.01476 -17.87157 0.01199 0.01199 0.01199 -14.05825" pbc="T T T" -In 10.02209 10.02209 10.23109 0.002168 0.002168 -0.014725 -In 10.02484 7.53157 7.33104 0.005098 -0.001873 0.013548 -In 7.53157 10.02484 7.33104 -0.001873 0.005098 0.013548 -In 7.53392 7.53392 10.2316 -0.007174 -0.007174 -0.01524 -In 1.42883 10.24333 7.34492 0.005105 0.007752 0.002472 -In 1.42965 7.31351 10.21781 0.00177 -0.00302 -2.3e-5 -In 10.24333 1.42883 7.34492 0.007752 0.005105 0.002472 -In 10.262 7.2949 1.49796 -0.000748 0.005946 -0.004577 -In 7.31351 1.42965 10.21781 -0.00302 0.00177 -2.3e-5 -In 7.2949 10.262 1.49796 0.005946 -0.000748 -0.004577 -In 10.26225 10.26225 4.35733 -0.00399 -0.00399 0.003377 -In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 -In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 -In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 -In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 -In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 -In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 -In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 -In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 -In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 -In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 -In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 -In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 -In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 -In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 -In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 -In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 -In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 -In 1.46544 1.46544 4.4013 0.000254 0.000254 -0.001913 -In 1.46508 4.38389 1.45327 0.002575 -0.004997 0.003091 -In 4.38389 1.46508 1.45327 -0.004997 0.002575 0.003091 -In 4.3839 4.3839 4.40139 -0.000892 -0.000892 -0.001748 -P 11.59319 11.59319 8.84422 0.004569 0.004569 -0.00862 -P 11.684 8.75811 -0.0003 -0.002519 -0.007305 -0.007619 -P 8.75811 11.684 -0.0003 -0.007305 -0.002519 -0.007619 -P 11.68462 8.79958 5.8552 -0.008866 -0.003422 0.007826 -P 11.59481 5.96158 8.7195 0.003035 -0.005648 0.00461 -P 8.79958 11.68462 5.8552 -0.003422 -0.008866 0.007826 -P 8.80008 5.87245 5.0e-5 -0.004216 0.000863 -0.010524 -P 5.96158 11.59481 8.7195 -0.005648 0.003035 0.00461 -P 5.87245 8.80008 5.0e-5 0.000863 -0.004216 -0.010524 -P 8.75713 5.87258 5.85513 0.00174 0.000485 0.007459 -P 5.87258 8.75713 5.85513 0.000485 0.00174 0.007459 -P 5.96189 5.96189 8.84347 0.001047 0.001047 -0.001775 -P 2.92393 8.77909 8.78127 0.002468 -0.00513 -0.000493 -P 8.77909 2.92393 8.78127 -0.00513 0.002468 -0.000493 -P 8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 -P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 -P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 -P 0.01724 0.01724 2.89858 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10.02276 10.23047 0.003719 0.003719 -0.015929 -In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 -In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 -In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 -In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 -In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 -In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 -In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 -In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 -In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 -In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 -In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 -In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 -In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 -In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 -In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 -In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 -In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 -In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 -In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 -In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 -In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 -In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 -In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 -In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 -In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 -In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 -In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 -In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 -In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 -In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 -In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 -P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 -P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 -P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 -P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 -P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 -P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 -P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 -P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 -P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 -P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 -P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 -P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 -P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 -P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 -P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 -P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 -P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 -P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 -P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 -P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 -P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 -P 0.01674 5.83245 2.95631 -0.006785 0.006429 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1.42519 7.33155 0.004212 -0.002701 0.001939 -In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 -In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 -In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 -In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 -In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 -In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 -In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 -In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 -In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 -P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 -P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 -P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 -P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 -P 11.59784 5.95892 8.7204 -8.5e-5 -0.005694 0.005677 -P 8.79912 11.68408 5.85644 0.000162 -0.008694 0.009234 -P 8.79935 5.87348 -0.00146 0.000834 -0.003208 -0.008939 -P 5.95892 11.59784 8.7204 -0.005694 -8.5e-5 0.005677 -P 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5.83379 2.8985 0.000743 0.000743 0.00816 -P 2.92385 2.92385 8.78098 0.002276 0.002276 0.006008 -P 2.92392 8.77858 2.92798 0.004315 -0.003906 -0.004477 -P 8.77858 2.92392 2.92798 -0.003906 0.004315 -0.004477 -P 2.92411 2.92411 2.92767 0.00297 0.00297 -0.001037 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90423258 stress="-17.65011 -0.04515 -0.01856 -0.04515 -17.65011 -0.01856 -0.01856 -0.01856 -14.11966" pbc="T T T" -In 10.02833 10.02833 10.22164 0.010631 0.010631 -0.013346 -In 10.03176 7.52553 7.34096 -0.000744 -0.014382 0.005099 -In 7.52553 10.03176 7.34096 -0.014382 -0.000744 0.005099 -In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 -In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 -In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 -In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 -In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 -In 7.31213 1.43271 10.21943 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10.24468 4.41831 0.005346 -0.007024 0.000262 -In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 -In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 -In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 -In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 -In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 -P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 -P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 -P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 -P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 -P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 -P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 -P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 -P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 -P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 -P 8.75716 5.87306 5.85865 0.003511 0.004931 0.01372 -P 5.87306 8.75716 5.85865 0.004931 0.003511 0.01372 -P 5.95755 5.95755 8.84073 -0.020788 -0.020788 -0.005228 -P 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2.92405 2.92731 -0.000837 -0.000837 0.009889 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90461147 stress="-17.60182 -0.03804 -0.01523 -0.03804 -17.60182 -0.01523 -0.01523 -0.01523 -14.14192" pbc="T T T" -In 10.03004 10.03004 10.21907 0.010624 0.010624 -0.011805 -In 10.03317 7.52372 7.34325 0.001298 -0.012398 0.004788 -In 7.52372 10.03317 7.34325 -0.012398 0.001298 0.004788 -In 7.52449 7.52449 10.22019 -0.001264 -0.001264 -0.011885 -In 1.43415 10.24502 7.34316 -0.008528 -0.002563 0.001139 -In 1.43314 7.3115 10.21974 -0.002001 -0.005178 -0.000451 -In 10.24502 1.43415 7.34316 -0.002563 -0.008528 0.001139 -In 10.25942 7.29816 1.4942 -0.005717 -0.005025 -0.014041 -In 7.3115 1.43314 10.21974 -0.005178 -0.002001 -0.000451 -In 7.29816 10.25942 1.4942 -0.005025 -0.005717 -0.014041 -In 10.25864 10.25864 4.3599 -0.003936 -0.003936 0.017354 -In 10.24487 4.416 10.21957 0.000704 0.000771 0.000931 -In 4.416 10.24487 10.21957 0.000771 0.000704 0.000931 -In 7.29772 7.29772 4.35967 -0.001495 -0.001495 0.022035 -In 7.31086 4.4144 7.34368 0.000776 0.013786 -0.002599 -In 4.4144 7.31086 7.34368 0.013786 0.000776 -0.002599 -In 1.42785 1.42785 10.23293 -0.005708 -0.005708 -0.002795 -In 1.46347 10.24399 1.43665 0.000501 -0.002683 -0.003375 -In 10.24399 1.46347 1.43665 -0.002683 0.000501 -0.003375 -In 1.46407 7.31281 4.41826 -0.003468 0.003065 -0.000645 -In 1.42826 4.42029 7.32903 -0.00578 0.009987 0.007487 -In 7.31281 1.46407 4.41826 0.003065 -0.003468 -0.000645 -In 4.42029 1.42826 7.32903 0.009987 -0.00578 0.007487 -In 7.31357 4.38505 1.43707 -0.003905 0.002476 -0.003344 -In 4.38505 7.31357 1.43707 0.002476 -0.003905 -0.003344 -In 10.24422 4.38444 4.41845 -0.006106 0.004837 -0.000785 -In 4.38444 10.24422 4.41845 0.004837 -0.006106 -0.000785 -In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 -In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 -In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 -In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 -In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 -P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 -P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 -P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 -P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 -P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 -P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 -P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 -P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 -P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 -P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 -P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 -P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 -P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 -P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 -P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 -P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 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-0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" -In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 -In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 -In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 -In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 -In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 -In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 -In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 -In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 -In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 -In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 -In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 -In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 -In 4.41529 10.24597 10.22044 -0.009485 -0.002456 -0.00125 -In 7.29889 7.29889 4.36364 0.000615 0.000615 0.010426 -In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 -In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 -In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 -In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 -In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 -In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 -In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 -In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 -In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 -In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 -In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 -In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 -In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 -In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 -In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 -In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 -In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 -In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 -P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 -P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 -P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 -P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 -P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 -P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 -P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 -P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 -P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 -P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 -P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 -P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 -P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 -P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 -P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 -P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 -P 11.70181 2.93766 11.68583 0.003997 -0.001731 -0.001158 -P 0.0095 0.0095 2.90086 0.00474 0.00474 -0.001842 -P 2.9124 11.70237 5.8771 -0.002939 -0.001037 -0.000388 -P 11.70237 2.9124 5.8771 -0.001037 -0.002939 -0.000388 -P 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0.048387 -0.008483 -In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 -In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 -In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 -In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 -In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 -In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 -In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 -In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 -In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 -In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 -In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 -In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 -In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 -In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 -In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 -In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 -In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 -In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 -In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 -In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 -In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 -In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 -In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 -In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 -In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 -In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 -In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 -In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 -In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 -P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 -P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 -P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 -P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 -P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 -P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 -P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 -P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 -P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 -P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 -P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 -P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 -P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 -P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 -P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 -P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 -P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 -P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 -P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 -P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 -P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 -P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 -P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 -P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 -P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 -P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 -P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 -P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 -P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 -P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 -P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" pbc="T T T" -In 10.04544 10.04544 10.19597 0.012177 0.012177 -0.003573 -In 10.04579 7.50748 7.36383 0.021618 0.004486 0.008662 -In 7.50748 10.04579 7.36383 0.004486 0.021618 0.008662 -In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 -In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 -In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 -In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 -In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 -In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 -In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 -In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 -In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 -In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 -In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 -In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 -In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 -In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 -In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 -In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 -In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 -In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 -In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 -In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 -In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 -In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 -In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 -In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 -In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 -In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 -In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 -In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 -In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 -P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 -P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 -P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 -P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 -P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 -P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 -P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 -P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 -P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 -P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 -P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 -P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 -P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 -P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 -P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 -P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 -P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 -P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 -P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 -P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 -P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 -P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 -P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 -P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 -P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 -P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 -P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 -P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 -P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 -P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 -P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" -In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 -In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 -In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 -In 7.5164 7.5164 10.20815 -0.000798 -0.000798 -0.00535 -In 1.43694 10.24646 7.34233 -0.0029 -0.003578 -0.004071 -In 1.43525 7.30844 10.22125 0.00775 0.009003 -0.000534 -In 10.24646 1.43694 7.34233 -0.003578 -0.0029 -0.004071 -In 10.2559 7.30005 1.48808 0.012011 -0.000761 0.00303 -In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 -In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 -In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 -In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 -In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 -In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 -In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 -In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 -In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 -In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 -In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 -In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 -In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 -In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 -In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 -In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 -In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 -In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 -In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 -In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 -In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 -In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 -In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 -In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 -P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 -P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 -P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 -P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 -P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 -P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 -P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 -P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 -P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 -P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 -P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 -P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 -P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 -P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 -P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 -P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 -P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 -P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 -P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 -P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 -P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 -P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 -P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 -P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 -P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 -P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 -P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 -P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 -P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 -P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 -P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 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0.019773 -In 4.44338 1.40073 7.33929 -0.019351 0.052622 0.008593 -In 7.31412 4.39496 1.44054 -0.011712 -0.009605 -0.011298 -In 4.39496 7.31412 1.44054 -0.009605 -0.011712 -0.011298 -In 10.24038 4.38783 4.41331 0.022551 0.018366 0.002689 -In 4.38783 10.24038 4.41331 0.018366 0.022551 0.002689 -In 4.44024 4.44024 10.22091 -0.021987 -0.021987 -0.022745 -In 1.47042 1.47042 4.39934 -0.004683 -0.004683 0.038504 -In 1.46685 4.38024 1.44887 0.011616 0.021112 -0.011921 -In 4.38024 1.46685 1.44887 0.021112 0.011616 -0.011921 -In 4.38305 4.38305 4.40454 0.009336 0.009336 0.019891 -P 11.55601 11.55601 8.8445 0.063548 0.063548 -0.003715 -P 11.67411 8.75985 11.70622 0.029102 -0.008021 -0.001174 -P 8.75985 11.67411 11.70622 -0.008021 0.029102 -0.001174 -P 11.67559 8.79981 5.85701 0.031474 -0.006013 0.00733 -P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 -P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 -P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 -P 5.99897 11.55765 8.71806 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10.21888 -0.000945 -0.030355 -0.019739 -In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 -In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 -In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 -In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 -In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 -In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 -In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 -In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 -In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 -In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 -In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 -In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 -In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 -In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 -In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 -In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 -In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 -In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 -In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 -In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 -In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 -In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 -In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 -P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 -P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 -P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 -P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 -P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 -P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 -P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 -P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 -P 5.87723 8.80316 11.70553 -0.001157 -0.034615 0.000247 -P 8.76386 5.87376 5.85994 -0.054627 0.033919 -0.035856 -P 5.87376 8.76386 5.85994 0.033919 -0.054627 -0.035856 -P 5.98821 5.98821 8.84108 -0.040809 -0.040809 0.054296 -P 2.92319 8.78251 8.77998 0.012373 -0.040828 0.00957 -P 8.78251 2.92319 8.77998 -0.040828 0.012373 0.00957 -P 8.78205 8.78205 2.92182 -0.035968 -0.035968 0.044828 -P 2.93218 11.69317 11.68106 0.003389 0.039587 0.003388 -P 11.69317 2.93218 11.68106 0.039587 0.003389 0.003388 -P 0.01331 0.01331 2.91368 0.041872 0.041872 -0.060115 -P 2.91324 11.69792 5.88087 0.025332 0.015655 0.022983 -P 11.69792 2.91324 5.88087 0.015655 0.025332 0.022983 -P 2.91574 5.85917 11.67819 0.017939 -0.013133 -0.022157 -P 0.01588 5.83025 2.95152 0.024384 0.01523 -0.011005 -P 5.85917 2.91574 11.67819 -0.013133 0.017939 -0.022157 -P 5.83025 0.01588 2.95152 0.01523 0.024384 -0.011005 -P 2.93027 5.85913 5.88377 0.027815 -0.00617 0.004433 -P 5.85913 2.93027 5.88377 -0.00617 0.027815 0.004433 -P 5.83724 5.83724 2.90948 -0.027733 -0.027733 -0.029713 -P 2.92443 2.92443 8.78173 -0.072892 -0.072892 0.013408 -P 2.92594 8.78152 2.92475 -0.006042 -0.043512 -0.005056 -P 8.78152 2.92594 2.92475 -0.043512 -0.006042 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4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 -In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 -In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 -In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 -In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 -In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 -In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 -In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 -In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 -In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 -In 4.43332 1.41511 7.34377 0.007489 -0.022608 -0.016624 -In 7.31173 4.38936 1.43705 -0.024361 -0.0103 -0.010377 -In 4.38936 7.31173 1.43705 -0.0103 -0.024361 -0.010377 -In 10.24353 4.38622 4.41515 0.032653 -0.014649 0.020301 -In 4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 -In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 -In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 -In 1.46937 4.38262 1.44472 -0.013075 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0.006334 0.022364 0.002973 -P 11.69611 2.93331 11.67814 0.022364 0.006334 0.002973 -P 0.01613 0.01613 2.90979 0.02191 0.02191 -0.031803 -P 2.91415 11.70043 5.88474 0.007326 -9.2e-5 0.00508 -P 11.70043 2.91415 5.88474 -9.2e-5 0.007326 0.00508 -P 2.91681 5.85656 11.67405 -0.008369 0.00532 0.002294 -P 0.01735 5.83012 2.95215 0.018384 0.006353 -0.011292 -P 5.85656 2.91681 11.67405 0.00532 -0.008369 0.002294 -P 5.83012 0.01735 2.95215 0.006353 0.018384 -0.011292 -P 2.93204 5.85704 5.88728 0.024648 -0.001785 -0.003768 -P 5.85704 2.93204 5.88728 -0.001785 0.024648 -0.003768 -P 5.83497 5.83497 2.90668 -0.016818 -0.016818 -0.010768 -P 2.92338 2.92338 8.78208 -0.03837 -0.03837 -0.001614 -P 2.92618 8.779 2.92484 -0.006948 -0.017773 0.008475 -P 8.779 2.92618 2.92484 -0.017773 -0.006948 0.008475 -P 2.92691 2.92691 2.92668 0.002007 0.002007 -0.000599 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89468419 stress="-18.81462 -0.03668 -0.12546 -0.03668 -18.81462 -0.12546 -0.12546 -0.12546 -14.49491" pbc="T T T" -In 9.9924 9.9924 10.23599 0.054262 0.054262 -0.006348 -In 9.99602 7.55891 7.32917 0.058066 -0.051403 0.001722 -In 7.55891 9.99602 7.32917 -0.051403 0.058066 0.001722 -In 7.55933 7.55933 10.23479 -0.049458 -0.049458 -0.001443 -In 1.42928 10.24515 7.34702 -0.003574 -0.015265 -0.008191 -In 1.42757 7.31464 10.21412 0.0162 -0.020481 0.014282 -In 10.24515 1.42928 7.34702 -0.015265 -0.003574 -0.008191 -In 10.26456 7.29194 1.49599 -0.025526 0.007921 0.015471 -In 7.31464 1.42757 10.21412 -0.020481 0.0162 0.014282 -In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 -In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 -In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 -In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 -In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 -In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 -In 4.42183 7.31216 7.34795 -0.006386 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10.23445 0.007189 0.007189 -0.003562 -In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 -In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 -In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 -In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 -In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 -In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 -In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 -In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 -In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 -In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 -In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 -In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 -In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 -In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 -In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 -In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 -In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 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0.002945 -0.005906 -0.003276 -In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 -In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 -In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 -In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 -In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 -In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 -In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 -In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 -In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 -In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 -P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 -P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 -P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 -P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 -P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 -P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 -P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 -P 5.9661 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0.003105 -0.000444 -In 7.31371 1.42834 10.21727 -0.00342 0.010554 -0.002479 -In 7.29458 10.26302 1.49825 0.003105 -0.011107 -0.000444 -In 10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 -In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 -In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 -In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 -In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 -In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 -In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 -In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 -In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 -In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 -In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 -In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 -In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 -In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 -In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 -In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 -In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 -In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 -In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 -In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 -In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 -In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 -P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 -P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 -P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 -P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 -P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 -P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 -P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 -P 5.96346 11.59201 8.71929 -0.001435 0.01065 -0.002547 -P 5.87126 8.80041 0.00039 0.010916 -0.004979 -0.006138 -P 8.75759 5.87254 5.85463 -0.005647 -0.001958 0.007156 -P 5.87254 8.75759 5.85463 -0.001958 -0.005647 0.007156 -P 5.96366 5.96366 8.84434 0.001868 0.001868 -0.002163 -P 2.92405 8.77919 8.78088 4.0e-5 -0.003529 0.003127 -P 8.77919 2.92405 8.78088 -0.003529 4.0e-5 0.003127 -P 8.77913 8.77913 2.92845 -0.004573 -0.004573 -0.008558 -P 2.93819 11.70082 11.67891 -0.005976 0.007967 0.001257 -P 11.70082 2.93819 11.67891 0.007967 -0.005976 0.001257 -P 0.01787 0.01787 2.89956 -0.0011 -0.0011 -0.00101 -P 2.90995 11.69993 5.88389 -0.000653 0.012256 -0.004424 -P 11.69993 2.90995 5.88389 0.012256 -0.000653 -0.004424 -P 2.9106 5.85522 11.67795 -0.001734 -0.002054 0.006711 -P 0.01816 5.83102 2.95558 -0.003637 0.003095 -0.000664 -P 5.85522 2.9106 11.67795 -0.002054 -0.001734 0.006711 -P 5.83102 0.01816 2.95558 0.003095 -0.003637 -0.000664 -P 2.93932 5.85534 5.88462 -0.009694 -0.006438 -0.004021 -P 5.85534 2.93932 5.88462 -0.006438 -0.009694 -0.004021 -P 5.83142 5.83142 2.8995 0.004445 0.004445 -0.003684 -P 2.92357 2.92357 8.78219 -0.000625 -0.000625 -0.009434 -P 2.92484 8.77762 2.92751 -0.004107 0.005481 0.004669 -P 8.77762 2.92484 2.92751 0.005481 -0.004107 0.004669 -P 2.92504 2.92504 2.92706 -0.001914 -0.001914 0.002453 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90337856 stress="-17.87157 -0.01476 0.01199 -0.01476 -17.87157 0.01199 0.01199 0.01199 -14.05825" pbc="T T T" -In 10.02209 10.02209 10.23109 0.002168 0.002168 -0.014725 -In 10.02484 7.53157 7.33104 0.005098 -0.001873 0.013548 -In 7.53157 10.02484 7.33104 -0.001873 0.005098 0.013548 -In 7.53392 7.53392 10.2316 -0.007174 -0.007174 -0.01524 -In 1.42883 10.24333 7.34492 0.005105 0.007752 0.002472 -In 1.42965 7.31351 10.21781 0.00177 -0.00302 -2.3e-5 -In 10.24333 1.42883 7.34492 0.007752 0.005105 0.002472 -In 10.262 7.2949 1.49796 -0.000748 0.005946 -0.004577 -In 7.31351 1.42965 10.21781 -0.00302 0.00177 -2.3e-5 -In 7.2949 10.262 1.49796 0.005946 -0.000748 -0.004577 -In 10.26225 10.26225 4.35733 -0.00399 -0.00399 0.003377 -In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 -In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 -In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 -In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 -In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 -In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 -In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 -In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 -In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 -In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 -In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 -In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 -In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 -In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 -In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 -In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 -In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 -In 1.46544 1.46544 4.4013 0.000254 0.000254 -0.001913 -In 1.46508 4.38389 1.45327 0.002575 -0.004997 0.003091 -In 4.38389 1.46508 1.45327 -0.004997 0.002575 0.003091 -In 4.3839 4.3839 4.40139 -0.000892 -0.000892 -0.001748 -P 11.59319 11.59319 8.84422 0.004569 0.004569 -0.00862 -P 11.684 8.75811 -0.0003 -0.002519 -0.007305 -0.007619 -P 8.75811 11.684 -0.0003 -0.007305 -0.002519 -0.007619 -P 11.68462 8.79958 5.8552 -0.008866 -0.003422 0.007826 -P 11.59481 5.96158 8.7195 0.003035 -0.005648 0.00461 -P 8.79958 11.68462 5.8552 -0.003422 -0.008866 0.007826 -P 8.80008 5.87245 5.0e-5 -0.004216 0.000863 -0.010524 -P 5.96158 11.59481 8.7195 -0.005648 0.003035 0.00461 -P 5.87245 8.80008 5.0e-5 0.000863 -0.004216 -0.010524 -P 8.75713 5.87258 5.85513 0.00174 0.000485 0.007459 -P 5.87258 8.75713 5.85513 0.000485 0.00174 0.007459 -P 5.96189 5.96189 8.84347 0.001047 0.001047 -0.001775 -P 2.92393 8.77909 8.78127 0.002468 -0.00513 -0.000493 -P 8.77909 2.92393 8.78127 -0.00513 0.002468 -0.000493 -P 8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 -P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 -P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 -P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 -P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 -P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 -P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 -P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 -P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 -P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 -P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 -P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 -P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 -P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 -P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 -P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 -P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" -In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 -In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 -In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 -In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 -In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 -In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 -In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 -In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 -In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 -In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 -In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 -In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 -In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 -In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 -In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 -In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 -In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 -In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 -In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 -In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 -In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 -In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 -In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 -In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 -In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 -In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 -In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 -In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 -In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 -In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 -In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 -In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 -P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 -P 11.68397 8.75839 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5.88197 -0.000789 0.006312 0.003248 -P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 -P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 -P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 -P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 -P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 -P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 -P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 -P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 -P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 -P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 -P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" -In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 -In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 -In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 -In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 -In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 -In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 -In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 -In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 -In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 -In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 -In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 -In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 -In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 -In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 -In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 -In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 -In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 -In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 -In 10.24497 1.46541 1.43728 -0.000189 0.001102 -0.003603 -In 1.4658 7.31146 4.41833 -0.000963 -0.000225 0.000198 -In 1.42519 4.42277 7.33155 -0.002701 0.004212 0.001939 -In 7.31146 1.4658 4.41833 -0.000225 -0.000963 0.000198 -In 4.42277 1.42519 7.33155 0.004212 -0.002701 0.001939 -In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 -In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 -In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 -In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 -In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 -In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 -In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 -In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 -In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 -P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 -P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 -P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 -P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 -P 11.59784 5.95892 8.7204 -8.5e-5 -0.005694 0.005677 -P 8.79912 11.68408 5.85644 0.000162 -0.008694 0.009234 -P 8.79935 5.87348 -0.00146 0.000834 -0.003208 -0.008939 -P 5.95892 11.59784 8.7204 -0.005694 -8.5e-5 0.005677 -P 5.87348 8.79935 -0.00146 -0.003208 0.000834 -0.008939 -P 8.75703 5.87274 5.85638 0.003953 0.002467 0.009587 -P 5.87274 8.75703 5.85638 0.002467 0.003953 0.009587 -P 5.96009 5.96009 8.84239 -0.006175 -0.006175 -0.002799 -P 2.92411 8.77844 8.78153 0.0009 0.000519 -0.00116 -P 8.77844 2.92411 8.78153 0.000519 0.0009 -0.00116 -P 8.77827 8.77827 2.92711 0.003097 0.003097 0.003742 -P 2.93737 11.70151 11.68124 0.00379 -0.00173 0.001227 -P 11.70151 2.93737 11.68124 -0.00173 0.00379 0.001227 -P 0.01579 0.01579 2.89862 -0.005966 -0.005966 0.008587 -P 2.91024 11.70136 5.88124 0.003772 -0.002929 0.001172 -P 11.70136 2.91024 5.88124 -0.002929 0.003772 0.001172 -P 2.91046 5.85542 11.68126 0.004295 -0.002232 -0.001604 -P 0.01531 5.83384 2.95625 -0.001561 0.000745 -0.005334 -P 5.85542 2.91046 11.68126 -0.002232 0.004295 -0.001604 -P 5.83384 0.01531 2.95625 0.000745 -0.001561 -0.005334 -P 2.93752 5.85506 5.88172 0.005158 -0.00077 4.6e-5 -P 5.85506 2.93752 5.88172 -0.00077 0.005158 4.6e-5 -P 5.83379 5.83379 2.8985 0.000743 0.000743 0.00816 -P 2.92385 2.92385 8.78098 0.002276 0.002276 0.006008 -P 2.92392 8.77858 2.92798 0.004315 -0.003906 -0.004477 -P 8.77858 2.92392 2.92798 -0.003906 0.004315 -0.004477 -P 2.92411 2.92411 2.92767 0.00297 0.00297 -0.001037 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90423258 stress="-17.65011 -0.04515 -0.01856 -0.04515 -17.65011 -0.01856 -0.01856 -0.01856 -14.11966" pbc="T T T" -In 10.02833 10.02833 10.22164 0.010631 0.010631 -0.013346 -In 10.03176 7.52553 7.34096 -0.000744 -0.014382 0.005099 -In 7.52553 10.03176 7.34096 -0.014382 -0.000744 0.005099 -In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 -In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 -In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 -In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 -In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 -In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 -In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 -In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 -In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 -In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 -In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 -In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 -In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 -In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 -In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 -In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 -In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 -In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 -In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 -In 4.42052 1.42767 7.32939 0.013035 -0.006067 0.00903 -In 7.31319 4.38449 1.43714 -0.003873 0.002747 -0.004509 -In 4.38449 7.31319 1.43714 0.002747 -0.003873 -0.004509 -In 10.24468 4.38391 4.41831 -0.007024 0.005346 0.000262 -In 4.38391 10.24468 4.41831 0.005346 -0.007024 0.000262 -In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 -In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 -In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 -In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 -In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 -P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 -P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 -P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 -P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 -P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 -P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 -P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 -P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 -P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 -P 8.75716 5.87306 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4.42118 10.23341 0.01267 0.01267 -0.004446 -In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 -In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 -In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 -In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 -P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 -P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 -P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 -P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 -P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 -P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 -P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 -P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 -P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 -P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 -P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 -P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 -P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 -P 8.77727 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4.36364 0.000615 0.000615 0.010426 -In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 -In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 -In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 -In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 -In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 -In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 -In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 -In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 -In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 -In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 -In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 -In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 -In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 -In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 -In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 -In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 -In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 -In 4.38632 4.38632 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T" -In 9.97073 9.97073 10.23073 0.046215 0.046215 0.017248 -In 9.97041 7.59148 7.33027 0.048387 -0.065903 -0.008483 -In 7.59148 9.97041 7.33027 -0.065903 0.048387 -0.008483 -In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 -In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 -In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 -In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 -In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 -In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 -In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 -In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 -In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 -In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 -In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 -In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 -In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 -In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 -In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 -In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 -In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 -In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 -In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 -In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 -In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 -In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 -In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 -In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 -In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 -In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 -In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 -In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 -In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 -P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 -P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 -P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 -P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 -P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 -P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 -P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 -P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 -P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 -P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 -P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 -P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 -P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 -P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 -P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 -P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 -P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 -P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 -P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 -P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 -P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 -P 0.01773 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0.012011 -0.000761 0.00303 -In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 -In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 -In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 -In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 -In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 -In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 -In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 -In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 -In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 -In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 -In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 -In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 -In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 -In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 -In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 -In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 -In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 -In 10.242 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4.38751 1.46319 0.001159 -0.001813 -0.012481 -In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 -In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 -P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 -P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 -P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 -P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 -P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 -P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 -P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 -P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 -P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 -P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 -P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 -P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 -P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 -P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 -P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 -P 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" -In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 -In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 -In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 -In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 -In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 -In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 -In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 -In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 -In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 -In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 -In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 -In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 -In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 -In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 -In 7.30792 4.41012 7.34067 0.000969 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0.002251 0.001338 0.003518 -In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 -In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 -In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 -In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 -In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 -In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 -In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 -In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 -In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 -In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 -In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 -In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 -In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 -P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 -P 11.67744 8.76252 -0.02024 0.003053 0.00039 0.009043 -P 8.76252 11.67744 -0.02024 0.00039 0.003053 0.009043 -P 11.67819 8.79394 5.87463 -0.002639 0.002598 -0.008384 -P 11.61866 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1.43515 7.32346 0.002631 -0.004562 0.006062 -In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 -In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 -In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 -In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 -In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 -In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 -In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 -In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 -In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 -P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 -P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 -P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 -P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 -P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 -P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 -P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 -P 5.93476 11.62179 8.73469 -0.014327 0.01369 0.013389 -P 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5.84491 5.84491 2.90629 -0.00705 -0.00705 -0.007577 -P 2.92615 2.92615 8.78299 -0.003676 -0.003676 -0.009158 -P 2.92369 8.77885 2.92686 0.004178 0.003296 0.003263 -P 8.77885 2.92369 2.92686 0.003296 0.004178 0.003263 -P 2.92308 2.92308 2.92754 0.006413 0.006413 0.00839 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90574295 stress="-16.75128 -0.0034 -0.01369 -0.0034 -16.75128 -0.01369 -0.01369 -0.01369 -14.59678" pbc="T T T" -In 10.06038 10.06038 10.17644 0.002774 0.002774 0.000367 -In 10.06048 7.49587 7.38284 0.00262 -0.006978 0.007881 -In 7.49587 10.06048 7.38284 -0.006978 0.00262 0.007881 -In 7.49755 7.49755 10.17774 -0.005474 -0.005474 -0.002855 -In 1.44237 10.24673 7.33869 -0.005164 -0.003002 -0.012841 -In 1.44267 7.30911 10.22579 -0.00821 0.002751 0.004737 -In 10.24673 1.44237 7.33869 -0.003002 -0.005164 -0.012841 -In 10.25213 7.30473 1.477 -0.003837 0.001366 0.003812 -In 7.30911 1.44267 10.22579 0.002751 -0.00821 0.004737 -In 7.30473 10.25213 1.477 0.001366 -0.003837 0.003812 -In 10.25087 10.25087 4.3778 -0.000882 -0.000882 -0.002488 -In 10.24648 4.40631 10.22478 -0.002323 0.003745 0.007777 -In 4.40631 10.24648 10.22478 0.003745 -0.002323 0.007777 -In 7.30325 7.30325 4.3781 0.009155 0.009155 -0.002582 -In 7.30913 4.40591 7.33736 0.00429 0.006016 -0.005374 -In 4.40591 7.30913 7.33736 0.006016 0.00429 -0.005374 -In 1.43581 1.43581 10.23927 -0.000804 -0.000804 -0.001263 -In 1.4557 10.24019 1.43699 -0.002739 0.00159 0.004508 -In 10.24019 1.4557 1.43699 0.00159 -0.002739 0.004508 -In 1.45541 7.31784 4.41601 -0.00022 -0.002606 -0.000978 -In 1.43572 4.41425 7.32297 -0.00422 0.000912 0.005581 -In 7.31784 1.45541 4.41601 -0.002606 -0.00022 -0.000978 -In 4.41425 1.43572 7.32297 0.000912 -0.00422 0.005581 -In 7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 -In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 -In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 -In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 -In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 -In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 -In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 -In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 -In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 -P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 -P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 -P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 -P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 -P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 -P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 -P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 -P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 -P 5.87995 8.79117 -0.02305 0.003422 -0.000633 0.008268 -P 8.7642 5.8796 5.87759 0.004433 0.001904 -0.002884 -P 5.8796 8.7642 5.87759 0.001904 0.004433 -0.002884 -P 5.93181 5.93181 8.82426 -0.012194 -0.012194 -0.002836 -P 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2.92306 2.92787 0.005888 0.005888 0.003695 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90573085 stress="-16.57399 0.01539 0.0105 0.01539 -16.57399 0.0105 0.0105 0.0105 -14.69776" pbc="T T T" -In 10.06623 10.06623 10.16781 0.009076 0.009076 0.002675 -In 10.06603 7.49041 7.39201 0.011648 -0.01038 0.006015 -In 7.49041 10.06603 7.39201 -0.01038 0.011648 0.006015 -In 7.49183 7.49183 10.16832 -0.008801 -0.008801 0.002262 -In 1.44316 10.24628 7.33654 0.00159 -0.003359 -0.013168 -In 1.44343 7.31051 10.2276 0.000423 -0.001335 0.008107 -In 10.24628 1.44316 7.33654 -0.003359 0.00159 -0.013168 -In 10.25017 7.30642 1.47439 0.001876 -0.000167 0.00484 -In 7.31051 1.44343 10.2276 -0.001335 0.000423 0.008107 -In 7.30642 10.25017 1.47439 -0.000167 0.001876 0.00484 -In 10.24966 10.24966 4.38044 0.001261 0.001261 -0.003261 -In 10.24593 4.40423 10.22694 -0.004513 0.00627 0.007907 -In 4.40423 10.24593 10.22694 0.00627 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90483572 stress="-16.11631 0.02606 0.02693 0.02606 -16.11631 0.02693 0.02693 0.02693 -15.00016" pbc="T T T" -In 10.08261 10.08261 10.14588 0.010927 0.010927 0.004544 -In 10.08205 7.47519 7.41613 0.015905 -0.012161 -0.001169 -In 7.47519 10.08205 7.41613 -0.012161 0.015905 -0.001169 -In 7.4761 7.4761 10.14454 -0.011792 -0.011792 0.007254 -In 1.4459 10.2448 7.32985 0.008274 -0.005866 -0.005641 -In 1.44613 7.3137 10.23323 0.008892 -0.005725 0.007403 -In 10.2448 1.4459 7.32985 -0.005866 0.008274 -0.005641 -In 10.24572 7.31069 1.46811 0.003346 -0.002708 0.002167 -In 7.3137 1.44613 10.23323 -0.005725 0.008892 0.007403 -In 7.31069 10.24572 1.46811 -0.002708 0.003346 0.002167 -In 10.24682 10.24682 4.38694 0.000441 0.000441 -0.003421 -In 10.24395 4.39957 10.2332 -0.006047 0.009789 0.003911 -In 4.39957 10.24395 10.2332 0.009789 -0.006047 0.003911 -In 7.30986 7.30986 4.38712 -0.002705 -0.002705 -0.005104 -In 7.31291 4.40115 7.32928 0.002508 -0.000188 -0.00071 -In 4.40115 7.31291 7.32928 -0.000188 0.002508 -0.00071 -In 1.44082 1.44082 10.24132 -0.005235 -0.005235 -0.000731 -In 1.44987 10.23955 1.44184 -0.001382 0.001254 0.006209 -In 10.23955 1.44987 1.44184 0.001254 -0.001382 0.006209 -In 1.44993 7.31762 4.41162 0.000852 -0.002788 0.006546 -In 1.43872 4.4094 7.32046 0.000278 0.000403 0.004006 -In 7.31762 1.44993 4.41162 -0.002788 0.000852 0.006546 -In 4.4094 1.43872 7.32046 0.000403 0.000278 0.004006 -In 7.31852 4.39851 1.44377 -0.003844 0.003759 -0.006293 -In 4.39851 7.31852 1.44377 0.003759 -0.003844 -0.006293 -In 10.24073 4.39818 4.41193 -0.004177 0.004098 0.005881 -In 4.39818 10.24073 4.41193 0.004098 -0.004177 0.005881 -In 4.40875 4.40875 10.24318 0.003313 0.003313 -0.004786 -In 1.45847 1.45847 4.39366 0.0062 0.0062 -0.009386 -In 1.45832 4.38826 1.46267 0.019789 -0.004252 0.000919 -In 4.38826 1.45832 1.46267 -0.004252 0.019789 0.000919 -In 4.38798 4.38798 4.39337 -0.000357 -0.000357 -0.012804 -P 11.64608 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10.23229 0.045835 0.045835 0.01269 -In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 -In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 -In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 -In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 -In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 -In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 -In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 -In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 -In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 -In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 -In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 -In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 -In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 -In 7.31621 4.41845 7.34051 -0.016397 0.032486 0.022298 -In 4.41845 7.31621 7.34051 0.032486 -0.016397 0.022298 -In 1.39133 1.39133 10.23235 0.078942 0.078942 -0.038385 -In 1.44958 10.2431 1.44397 0.044101 0.00472 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0.031474 -0.006013 0.00733 -P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 -P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 -P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 -P 5.99897 11.55765 8.71806 -0.08218 0.070755 0.00418 -P 5.88282 8.8013 11.7058 -0.03675 0.000364 -0.00313 -P 8.76152 5.88172 5.85727 -0.004201 -0.03964 0.00511 -P 5.88172 8.76152 5.85727 -0.03964 -0.004201 0.00511 -P 5.99817 5.99817 8.84294 -0.078398 -0.078398 0.007787 -P 2.9227 8.78094 8.7804 -0.009993 -0.003637 0.000547 -P 8.78094 2.9227 8.7804 -0.003637 -0.009993 0.000547 -P 8.78085 8.78085 2.92555 -0.004853 -0.004853 -0.009261 -P 2.93014 11.69303 11.68833 9.0e-6 0.01994 -0.043359 -P 11.69303 2.93014 11.68833 0.01994 9.0e-6 -0.043359 -P 0.01382 0.01382 2.91257 -0.005985 -0.005985 0.00394 -P 2.91538 11.69476 5.87581 -0.018313 0.035808 0.045008 -P 11.69476 2.91538 5.87581 0.035808 -0.018313 0.045008 -P 2.91628 5.86297 11.68402 -0.01034 -0.036207 -0.049093 -P 0.01657 5.8331 2.94822 0.00625 -0.013758 0.027739 -P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 -P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 -P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 -P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 -P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 -P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 -P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 -P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 -P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" -In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 -In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 -In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 -In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 -In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 -In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 -In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 -In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 -In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 -In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 -In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 -In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 -In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 -In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 -In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 -In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 -In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 -In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 -In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 -In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 -In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 -In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 -In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 -In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 -In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 -In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 -In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 -In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 -In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 -In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 -In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 -In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 -P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 -P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 -P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 -P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 -P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 -P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 -P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 -P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 -P 5.87723 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4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 -In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 -In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 -In 1.46937 4.38262 1.44472 -0.013075 -0.004985 0.013664 -In 4.38262 1.46937 1.44472 -0.004985 -0.013075 0.013664 -In 4.38374 4.38374 4.4102 -0.003411 -0.003411 -0.012859 -P 11.56899 11.56899 8.84378 0.038789 0.038789 0.019269 -P 11.67991 8.75811 11.70626 0.010338 -0.016693 0.000296 -P 8.75811 11.67991 11.70626 -0.016693 0.010338 0.000296 -P 11.68216 8.79844 5.85855 -0.001016 0.000476 -0.019059 -P 11.57238 5.98117 8.71909 0.034736 -0.00768 -0.018926 -P 8.79844 11.68216 5.85855 0.000476 -0.001016 -0.019059 -P 8.80145 5.87473 11.70543 -0.015084 0.009816 0.000625 -P 5.98117 11.57238 8.71909 -0.00768 0.034736 -0.018926 -P 5.87473 8.80145 11.70543 0.009816 -0.015084 0.000625 -P 8.7609 5.87277 5.85848 -0.031149 0.021939 -0.016777 -P 5.87277 8.7609 5.85848 0.021939 -0.031149 -0.016777 -P 5.98092 5.98092 8.84422 -0.009605 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4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 -In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 -In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 -In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 -In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 -In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 -In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 -In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 -In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 -In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 -In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 -In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 -In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 -In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 -In 4.38531 10.24877 4.41804 -0.023168 -0.012711 -0.001234 -In 4.42941 4.42941 10.21422 -0.001517 -0.001517 0.035177 -In 1.46837 1.46837 4.41077 0.023852 0.023852 -0.044069 -In 1.46838 4.38336 1.44426 0.008735 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1.41718 10.22051 -0.006918 -0.006918 0.024059 -In 1.46489 10.24792 1.43736 0.006493 -0.012296 0.001057 -In 10.24792 1.46489 1.43736 -0.012296 0.006493 0.001057 -In 1.4673 7.3065 4.41913 0.001877 0.014354 4.6e-5 -In 1.41835 4.42994 7.34309 0.002626 0.000569 -0.020484 -In 7.3065 1.4673 4.41913 0.014354 0.001877 4.6e-5 -In 4.42994 1.41835 7.34309 0.000569 0.002626 -0.020484 -In 7.30673 4.38499 1.43388 0.013526 -0.004908 0.011557 -In 4.38499 7.30673 1.43388 -0.004908 0.013526 0.011557 -In 10.24935 4.38295 4.41887 -0.017793 0.002512 -0.006868 -In 4.38295 10.24935 4.41887 0.002512 -0.017793 -0.006868 -In 4.42924 4.42924 10.21743 -0.007943 -0.007943 0.020939 -In 1.46978 1.46978 4.40791 0.000157 0.000157 -0.009672 -In 1.46883 4.38278 1.44502 0.004075 -0.0093 0.012688 -In 4.38278 1.46883 1.44502 -0.0093 0.004075 0.012688 -In 4.38331 4.38331 4.41008 -0.004929 -0.004929 -0.016653 -P 11.58066 11.58066 8.84698 0.007206 0.007206 -0.003749 -P 11.68403 8.75533 11.70632 -0.001807 0.006802 0.003066 -P 8.75533 11.68403 11.70632 0.006802 -0.001807 0.003066 -P 11.68507 8.79799 5.85651 -0.006847 0.005128 -0.000361 -P 11.58385 5.97265 8.71631 -0.001148 -0.004033 0.00869 -P 8.79799 11.68507 5.85651 0.005128 -0.006847 -0.000361 -P 8.79952 5.87299 11.70535 0.001847 -0.002853 0.004932 -P 5.97265 11.58385 8.71631 -0.004033 -0.001148 0.00869 -P 5.87299 8.79952 11.70535 -0.002853 0.001847 0.004932 -P 8.75612 5.87208 5.85677 0.008811 -0.001567 -0.001251 -P 5.87208 8.75612 5.85677 -0.001567 0.008811 -0.001251 -P 5.97246 5.97246 8.84817 0.00236 0.00236 -0.012655 -P 2.92524 8.7777 8.78053 -0.004437 0.004544 0.001593 -P 8.7777 2.92524 8.78053 0.004544 -0.004437 0.001593 -P 8.77814 8.77814 2.92704 0.004325 0.004325 -0.002486 -P 2.93583 11.70076 11.67406 0.005258 0.004956 0.013372 -P 11.70076 2.93583 11.67406 0.004956 0.005258 0.013372 -P 0.02031 0.02031 2.90401 -0.008849 -0.008849 0.000944 -P 2.91434 11.70255 5.88912 -0.018355 -0.001557 -0.015237 -P 11.70255 2.91434 5.88912 -0.001557 -0.018355 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7.32945 -0.012786 0.021943 -0.008804 -In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 -In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 -In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 -In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 -In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 -In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 -In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 -In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 -In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 -In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 -In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 -In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 -In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 -In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 -In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 -In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 -In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 -In 1.4187 4.42964 7.34252 0.00501 -0.001125 -0.023781 -In 7.30648 1.46766 4.41971 0.01061 0.002516 -0.001168 -In 4.42964 1.4187 7.34252 -0.001125 0.00501 -0.023781 -In 7.3054 4.38381 1.43329 0.030721 0.001775 0.020443 -In 4.38381 7.3054 1.43329 0.001775 0.030721 0.020443 -In 10.24965 4.38174 4.4193 -0.020381 0.015439 -0.009743 -In 4.38174 10.24965 4.4193 0.015439 -0.020381 -0.009743 -In 4.42915 4.42915 10.21907 -0.011259 -0.011259 0.013734 -In 1.4705 1.4705 4.40643 -0.012034 -0.012034 0.007905 -In 1.46906 4.38248 1.44541 0.001756 -0.009377 0.013959 -In 4.38248 1.46906 1.44541 -0.009377 0.001756 0.013959 -In 4.38283 4.38283 4.40876 -0.001134 -0.001134 -0.005856 -P 11.58262 11.58262 8.84859 0.003686 0.003686 -0.023762 -P 11.68464 8.75557 11.70635 -0.004134 0.00159 0.004388 -P 8.75557 11.68464 11.70635 0.00159 -0.004134 0.004388 -P 11.68565 8.79811 5.85622 -0.013555 0.005003 -0.000118 -P 11.58518 5.97245 8.71503 0.000474 -0.019309 0.027131 -P 8.79811 11.68565 5.85622 0.005003 -0.013555 -0.000118 -P 8.7995 5.87354 11.70536 -0.000662 -0.015576 0.006955 -P 5.97245 11.58518 8.71503 -0.019309 0.000474 0.027131 -P 5.87354 8.7995 11.70536 -0.015576 -0.000662 0.006955 -P 8.75536 5.87229 5.85672 0.015689 -0.006629 -0.004275 -P 5.87229 8.75536 5.85672 -0.006629 0.015689 -0.004275 -P 5.9723 5.9723 8.8484 -0.010273 -0.010273 -0.015317 -P 2.92509 8.77772 8.78026 -0.002658 0.001861 0.006603 -P 8.77772 2.92509 8.78026 0.001861 -0.002658 0.006603 -P 8.77841 8.77841 2.92792 -0.000928 -0.000928 -0.010317 -P 2.93648 11.70145 11.67363 0.00308 0.005896 0.018948 -P 11.70145 2.93648 11.67363 0.005896 0.00308 0.018948 -P 0.02084 0.02084 2.90327 -0.013266 -0.013266 0.001424 -P 2.91391 11.70219 5.88915 -0.021029 0.006894 -0.01522 -P 11.70219 2.91391 5.88915 0.006894 -0.021029 -0.01522 -P 2.91346 5.85576 11.67118 -0.004758 -0.020469 0.018737 -P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 -P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 -P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 -P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 -P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 -P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 -P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 -P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 -P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 -P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz deleted file mode 100644 index 38e29f6369..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz +++ /dev/null @@ -1,4160 +0,0 @@ -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.84645674 stress="-25.55925 3.98404 3.98404 3.98404 -25.55925 3.98404 3.98404 3.98404 -25.55925" pbc="T T T" -In 9.97066 7.46499 7.46499 0.050168 -0.018142 -0.018142 -In 7.46499 9.97066 7.46499 -0.018142 0.050168 -0.018142 -In 7.46499 7.46499 9.97066 -0.018142 -0.018142 0.050168 -In 1.35419 10.30399 7.44768 0.052559 -0.013601 0.029774 -In 1.35419 7.44768 10.30399 0.052559 0.029774 -0.013601 -In 10.30399 1.35419 7.44768 -0.013601 0.052559 0.029774 -In 10.30399 7.44768 1.35419 -0.013601 0.029774 0.052559 -In 7.44768 1.35419 10.30399 0.029774 0.052559 -0.013601 -In 7.44768 10.30399 1.35419 0.029774 -0.013601 0.052559 -In 10.24187 10.24187 4.42573 0.103015 0.103015 -0.269751 -In 10.24187 4.42573 10.24187 0.103015 -0.269751 0.103015 -In 4.42573 10.24187 10.24187 -0.269751 0.103015 0.103015 -In 7.29823 7.29823 4.37487 0.270053 0.270053 -0.094592 -In 7.29823 4.37487 7.29823 0.270053 -0.094592 0.270053 -In 4.37487 7.29823 7.29823 -0.094592 0.270053 0.270053 -In 1.38627 1.38627 10.21458 0.05419 0.05419 0.007122 -In 1.38627 10.21458 1.38627 0.05419 0.007122 0.05419 -In 10.21458 1.38627 1.38627 0.007122 0.05419 0.05419 -In 1.39344 7.34178 4.46752 0.063385 0.094563 -0.376489 -In 1.39344 4.46752 7.34178 0.063385 -0.376489 0.094563 -In 7.34178 1.39344 4.46752 0.094563 0.063385 -0.376489 -In 4.46752 1.39344 7.34178 -0.376489 0.063385 0.094563 -In 7.34178 4.46752 1.39344 0.094563 -0.376489 0.063385 -In 4.46752 7.34178 1.39344 -0.376489 0.094563 0.063385 -In 10.2413 4.41495 4.41495 0.094401 -0.20313 -0.20313 -In 4.41495 10.2413 4.41495 -0.20313 0.094401 -0.20313 -In 4.41495 4.41495 10.2413 -0.20313 -0.20313 0.094401 -In 1.45614 1.45614 4.41674 0.080013 0.080013 -0.110988 -In 1.45614 4.41674 1.45614 0.080013 -0.110988 0.080013 -In 4.41674 1.45614 1.45614 -0.110988 0.080013 0.080013 -In 4.38152 4.38152 4.38152 0.097355 0.097355 0.097355 -P 11.50989 11.50989 9.05897 0.053501 0.053501 -0.077664 -P 11.50989 9.05897 11.50989 0.053501 -0.077664 0.053501 -P 9.05897 11.50989 11.50989 -0.077664 0.053501 0.053501 -P 11.61618 8.7907 5.97598 -0.005149 -0.012202 0.001441 -P 11.61618 5.97598 8.7907 -0.005149 0.001441 -0.012202 -P 8.7907 11.61618 5.97598 -0.012202 -0.005149 0.001441 -P 8.7907 5.97598 11.61618 -0.012202 0.001441 -0.005149 -P 5.97598 11.61618 8.7907 0.001441 -0.005149 -0.012202 -P 5.97598 8.7907 11.61618 0.001441 -0.012202 -0.005149 -P 8.75409 5.87482 5.87482 0.01857 -0.011159 -0.011159 -P 5.87482 8.75409 5.87482 -0.011159 0.01857 -0.011159 -P 5.87482 5.87482 8.75409 -0.011159 -0.011159 0.01857 -P 2.90142 8.79674 8.79674 0.188318 -0.092524 -0.092524 -P 8.79674 2.90142 8.79674 -0.092524 0.188318 -0.092524 -P 8.79674 8.79674 2.90142 -0.092524 -0.092524 0.188318 -P 2.92113 0.0137 0.0137 0.189017 -0.142998 -0.142998 -P 0.0137 2.92113 0.0137 -0.142998 0.189017 -0.142998 -P 0.0137 0.0137 2.92113 -0.142998 -0.142998 0.189017 -P 2.87745 11.68596 5.90369 0.307994 -0.044756 0.021256 -P 11.68596 2.87745 5.90369 -0.044756 0.307994 0.021256 -P 2.87745 5.90369 11.68596 0.307994 0.021256 -0.044756 -P 11.68596 5.90369 2.87745 -0.044756 0.021256 0.307994 -P 5.90369 2.87745 11.68596 0.021256 0.307994 -0.044756 -P 5.90369 11.68596 2.87745 0.021256 -0.044756 0.307994 -P 2.90673 5.87088 5.87088 -0.025041 -0.232783 -0.232783 -P 5.87088 2.90673 5.87088 -0.232783 -0.025041 -0.232783 -P 5.87088 5.87088 2.90673 -0.232783 -0.232783 -0.025041 -P 2.9004 2.9004 8.80037 0.150362 0.150362 -0.216551 -P 2.9004 8.80037 2.9004 0.150362 -0.216551 0.150362 -P 8.80037 2.9004 2.9004 -0.216551 0.150362 0.150362 -P 2.9337 2.9337 2.9337 -0.10871 -0.10871 -0.10871 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05368822 stress="-22.04854 3.51611 3.51611 3.51611 -22.04854 3.51611 3.51611 3.51611 -22.04854" pbc="T T T" -In 10.02629 7.41508 7.41508 0.004794 -0.000585 -0.000585 -In 7.41508 10.02629 7.41508 -0.000585 0.004794 -0.000585 -In 7.41508 7.41508 10.02629 -0.000585 -0.000585 0.004794 -In 1.38375 10.29128 7.42511 0.001066 0.004626 -0.011062 -In 1.38375 7.42511 10.29128 0.001066 -0.011062 0.004626 -In 10.29128 1.38375 7.42511 0.004626 0.001066 -0.011062 -In 10.29128 7.42511 1.38375 0.004626 -0.011062 0.001066 -In 7.42511 1.38375 10.29128 -0.011062 0.001066 0.004626 -In 7.42511 10.29128 1.38375 -0.011062 0.004626 0.001066 -In 10.25553 10.25553 4.40086 -0.00464 -0.00464 0.010033 -In 10.25553 4.40086 10.25553 -0.00464 0.010033 -0.00464 -In 4.40086 10.25553 10.25553 0.010033 -0.00464 -0.00464 -In 7.31042 7.31042 4.35412 0.002932 0.002932 0.00898 -In 7.31042 4.35412 7.31042 0.002932 0.00898 0.002932 -In 4.35412 7.31042 7.31042 0.00898 0.002932 0.002932 -In 1.4189 1.4189 10.22803 0.003104 0.003104 -0.006218 -In 1.4189 10.22803 1.4189 0.003104 -0.006218 0.003104 -In 10.22803 1.4189 1.4189 -0.006218 0.003104 0.003104 -In 1.41324 7.34241 4.41945 -0.001337 -0.000938 0.000339 -In 1.41324 4.41945 7.34241 -0.001337 0.000339 -0.000938 -In 7.34241 1.41324 4.41945 -0.000938 -0.001337 0.000339 -In 4.41945 1.41324 7.34241 0.000339 -0.001337 -0.000938 -In 7.34241 4.41945 1.41324 -0.000938 0.000339 -0.001337 -In 4.41945 7.34241 1.41324 0.000339 -0.000938 -0.001337 -In 10.24834 4.39249 4.39249 6.4e-5 0.000535 0.000535 -In 4.39249 10.24834 4.39249 0.000535 6.4e-5 0.000535 -In 4.39249 4.39249 10.24834 0.000535 0.000535 6.4e-5 -In 1.47092 1.47092 4.4204 -0.00692 -0.00692 0.003464 -In 1.47092 4.4204 1.47092 -0.00692 0.003464 -0.00692 -In 4.4204 1.47092 1.47092 0.003464 -0.00692 -0.00692 -In 4.38623 4.38623 4.38623 0.021895 0.021895 0.021895 -P 11.57641 11.57641 8.99306 2.3e-5 2.3e-5 -0.000533 -P 11.57641 8.99306 11.57641 2.3e-5 -0.000533 2.3e-5 -P 8.99306 11.57641 11.57641 -0.000533 2.3e-5 2.3e-5 -P 11.64014 8.78997 5.94384 0.002779 -0.001867 -0.004653 -P 11.64014 5.94384 8.78997 0.002779 -0.004653 -0.001867 -P 8.78997 11.64014 5.94384 -0.001867 0.002779 -0.004653 -P 8.78997 5.94384 11.64014 -0.001867 -0.004653 0.002779 -P 5.94384 11.64014 8.78997 -0.004653 0.002779 -0.001867 -P 5.94384 8.78997 11.64014 -0.004653 -0.001867 0.002779 -P 8.74996 5.85272 5.85272 -0.012614 -0.004805 -0.004805 -P 5.85272 8.74996 5.85272 -0.004805 -0.012614 -0.004805 -P 5.85272 5.85272 8.74996 -0.004805 -0.004805 -0.012614 -P 2.92147 8.79283 8.79283 0.002086 -0.003077 -0.003077 -P 8.79283 2.92147 8.79283 -0.003077 0.002086 -0.003077 -P 8.79283 8.79283 2.92147 -0.003077 -0.003077 0.002086 -P 2.9436 0.01585 0.01585 -0.01332 -0.003694 -0.003694 -P 0.01585 2.9436 0.01585 -0.003694 -0.01332 -0.003694 -P 0.01585 0.01585 2.9436 -0.003694 -0.003694 -0.01332 -P 2.90887 11.68454 5.89096 0.009298 0.003437 0.000294 -P 11.68454 2.90887 5.89096 0.003437 0.009298 0.000294 -P 2.90887 5.89096 11.68454 0.009298 0.000294 0.003437 -P 11.68454 5.89096 2.90887 0.003437 0.000294 0.009298 -P 5.89096 2.90887 11.68454 0.000294 0.009298 0.003437 -P 5.89096 11.68454 2.90887 0.000294 0.003437 0.009298 -P 2.89637 5.84644 5.84644 0.000798 0.00506 0.00506 -P 5.84644 2.89637 5.84644 0.00506 0.000798 0.00506 -P 5.84644 5.84644 2.89637 0.00506 0.00506 0.000798 -P 2.91856 2.91856 8.77988 0.006179 0.006179 -0.000432 -P 2.91856 8.77988 2.91856 0.006179 -0.000432 0.006179 -P 8.77988 2.91856 2.91856 -0.000432 0.006179 0.006179 -P 2.92862 2.92862 2.92862 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0.008101 -In 7.3104 4.35416 7.3104 0.002673 0.008101 0.002673 -In 4.35416 7.3104 7.3104 0.008101 0.002673 0.002673 -In 1.41878 1.41878 10.2281 0.003695 0.003695 -0.007305 -In 1.41878 10.2281 1.41878 0.003695 -0.007305 0.003695 -In 10.2281 1.41878 1.41878 -0.007305 0.003695 0.003695 -In 1.41315 7.34243 4.41938 -0.000867 -0.000881 0.001077 -In 1.41315 4.41938 7.34243 -0.000867 0.001077 -0.000881 -In 7.34243 1.41315 4.41938 -0.000881 -0.000867 0.001077 -In 4.41938 1.41315 7.34243 0.001077 -0.000867 -0.000881 -In 7.34243 4.41938 1.41315 -0.000881 0.001077 -0.000867 -In 4.41938 7.34243 1.41315 0.001077 -0.000881 -0.000867 -In 10.24854 4.39242 4.39242 -0.001702 0.000677 0.000677 -In 4.39242 10.24854 4.39242 0.000677 -0.001702 0.000677 -In 4.39242 4.39242 10.24854 0.000677 0.000677 -0.001702 -In 1.47091 1.47091 4.42063 -0.007215 -0.007215 0.001843 -In 1.47091 4.42063 1.47091 -0.007215 0.001843 -0.007215 -In 4.42063 1.47091 1.47091 0.001843 -0.007215 -0.007215 -In 4.38641 4.38641 4.38641 0.018554 0.018554 0.018554 -P 11.57622 11.57622 8.99337 -0.000148 -0.000148 -0.001462 -P 11.57622 8.99337 11.57622 -0.000148 -0.001462 -0.000148 -P 8.99337 11.57622 11.57622 -0.001462 -0.000148 -0.000148 -P 11.64016 8.78994 5.94391 0.002387 -0.001575 -0.004619 -P 11.64016 5.94391 8.78994 0.002387 -0.004619 -0.001575 -P 8.78994 11.64016 5.94391 -0.001575 0.002387 -0.004619 -P 8.78994 5.94391 11.64016 -0.001575 -0.004619 0.002387 -P 5.94391 11.64016 8.78994 -0.004619 0.002387 -0.001575 -P 5.94391 8.78994 11.64016 -0.004619 -0.001575 0.002387 -P 8.75003 5.85274 5.85274 -0.011722 -0.00462 -0.00462 -P 5.85274 8.75003 5.85274 -0.00462 -0.011722 -0.00462 -P 5.85274 5.85274 8.75003 -0.00462 -0.00462 -0.011722 -P 2.9214 8.79282 8.79282 0.002394 -0.002634 -0.002634 -P 8.79282 2.9214 8.79282 -0.002634 0.002394 -0.002634 -P 8.79282 8.79282 2.9214 -0.002634 -0.002634 0.002394 -P 2.94335 0.01593 0.01593 -0.009723 -0.004409 -0.004409 -P 0.01593 2.94335 0.01593 -0.004409 -0.009723 -0.004409 -P 0.01593 0.01593 2.94335 -0.004409 -0.004409 -0.009723 -P 2.90885 11.68452 5.89107 0.008827 0.003203 -0.000271 -P 11.68452 2.90885 5.89107 0.003203 0.008827 -0.000271 -P 2.90885 5.89107 11.68452 0.008827 -0.000271 0.003203 -P 11.68452 5.89107 2.90885 0.003203 -0.000271 0.008827 -P 5.89107 2.90885 11.68452 -0.000271 0.008827 0.003203 -P 5.89107 11.68452 2.90885 -0.000271 0.003203 0.008827 -P 2.89623 5.84635 5.84635 0.001237 0.006186 0.006186 -P 5.84635 2.89623 5.84635 0.006186 0.001237 0.006186 -P 5.84635 5.84635 2.89623 0.006186 0.006186 0.001237 -P 2.91849 2.91849 8.77977 0.00622 0.00622 0.001355 -P 2.91849 8.77977 2.91849 0.00622 0.001355 0.00622 -P 8.77977 2.91849 2.91849 0.001355 0.00622 0.00622 -P 2.92835 2.92835 2.92835 -0.007717 -0.007717 -0.007717 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.0540018 stress="-22.00283 3.51071 3.51071 3.51071 -22.00283 3.51071 3.51071 3.51071 -22.00283" pbc="T T T" -In 10.02711 7.41429 7.41429 0.002274 -0.002017 -0.002017 -In 7.41429 10.02711 7.41429 -0.002017 0.002274 -0.002017 -In 7.41429 7.41429 10.02711 -0.002017 -0.002017 0.002274 -In 1.38416 10.29144 7.42393 0.002277 0.004093 -0.004863 -In 1.38416 7.42393 10.29144 0.002277 -0.004863 0.004093 -In 10.29144 1.38416 7.42393 0.004093 0.002277 -0.004863 -In 10.29144 7.42393 1.38416 0.004093 -0.004863 0.002277 -In 7.42393 1.38416 10.29144 -0.004863 0.002277 0.004093 -In 7.42393 10.29144 1.38416 -0.004863 0.004093 0.002277 -In 10.25495 10.25495 4.40151 -0.001556 -0.001556 0.001216 -In 10.25495 4.40151 10.25495 -0.001556 0.001216 -0.001556 -In 4.40151 10.25495 10.25495 0.001216 -0.001556 -0.001556 -In 7.31075 7.31075 4.35492 0.003051 0.003051 0.000473 -In 7.31075 4.35492 7.31075 0.003051 0.000473 0.003051 -In 4.35492 7.31075 7.31075 0.000473 0.003051 0.003051 -In 1.41955 1.41955 10.2271 -0.000725 -0.000725 -0.003517 -In 1.41955 10.2271 1.41955 -0.000725 -0.003517 -0.000725 -In 10.2271 1.41955 1.41955 -0.003517 -0.000725 -0.000725 -In 1.41333 7.34227 4.41971 0.003522 0.000591 -0.001245 -In 1.41333 4.41971 7.34227 0.003522 -0.001245 0.000591 -In 7.34227 1.41333 4.41971 0.000591 0.003522 -0.001245 -In 4.41971 1.41333 7.34227 -0.001245 0.003522 0.000591 -In 7.34227 4.41971 1.41333 0.000591 -0.001245 0.003522 -In 4.41971 7.34227 1.41333 -0.001245 0.000591 0.003522 -In 10.24776 4.39272 4.39272 0.005041 0.002354 0.002354 -In 4.39272 10.24776 4.39272 0.002354 0.005041 0.002354 -In 4.39272 4.39272 10.24776 0.002354 0.002354 0.005041 -In 1.47012 1.47012 4.42017 -0.002634 -0.002634 -6.0e-6 -In 1.47012 4.42017 1.47012 -0.002634 -6.0e-6 -0.002634 -In 4.42017 1.47012 1.47012 -6.0e-6 -0.002634 -0.002634 -In 4.38792 4.38792 4.38792 0.006307 0.006307 0.006307 -P 11.57675 11.57675 8.99231 0.001471 0.001471 -0.003709 -P 11.57675 8.99231 11.57675 0.001471 -0.003709 0.001471 -P 8.99231 11.57675 11.57675 -0.003709 0.001471 0.001471 -P 11.64036 8.78986 5.94319 0.002637 -0.002511 -0.000219 -P 11.64036 5.94319 8.78986 0.002637 -0.000219 -0.002511 -P 8.78986 11.64036 5.94319 -0.002511 0.002637 -0.000219 -P 8.78986 5.94319 11.64036 -0.002511 -0.000219 0.002637 -P 5.94319 11.64036 8.78986 -0.000219 0.002637 -0.002511 -P 5.94319 8.78986 11.64036 -0.000219 -0.002511 0.002637 -P 8.74855 5.85218 5.85218 0.000331 0.000981 0.000981 -P 5.85218 8.74855 5.85218 0.000981 0.000331 0.000981 -P 5.85218 5.85218 8.74855 0.000981 0.000981 0.000331 -P 2.92187 8.79257 8.79257 -0.003942 -0.002515 -0.002515 -P 8.79257 2.92187 8.79257 -0.002515 -0.003942 -0.002515 -P 8.79257 8.79257 2.92187 -0.002515 -0.002515 -0.003942 -P 2.94301 0.01522 0.01522 -0.008739 -0.00448 -0.00448 -P 0.01522 2.94301 0.01522 -0.00448 -0.008739 -0.00448 -P 0.01522 0.01522 2.94301 -0.00448 -0.00448 -0.008739 -P 2.90987 11.68493 5.89071 0.003468 0.001989 -0.000845 -P 11.68493 2.90987 5.89071 0.001989 0.003468 -0.000845 -P 2.90987 5.89071 11.68493 0.003468 -0.000845 0.001989 -P 11.68493 5.89071 2.90987 0.001989 -0.000845 0.003468 -P 5.89071 2.90987 11.68493 -0.000845 0.003468 0.001989 -P 5.89071 11.68493 2.90987 -0.000845 0.001989 0.003468 -P 2.89678 5.84731 5.84731 -0.00123 0.002515 0.002515 -P 5.84731 2.89678 5.84731 0.002515 -0.00123 0.002515 -P 5.84731 5.84731 2.89678 0.002515 0.002515 -0.00123 -P 2.91938 2.91938 8.78025 0.001962 0.001962 -0.008539 -P 2.91938 8.78025 2.91938 0.001962 -0.008539 0.001962 -P 8.78025 2.91938 2.91938 -0.008539 0.001962 0.001962 -P 2.92828 2.92828 2.92828 -0.000562 -0.000562 -0.000562 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05399137 stress="-21.97436 3.51184 3.51184 3.51184 -21.97436 3.51184 3.51184 3.51184 -21.97436" pbc="T T T" -In 10.02755 7.41378 7.41378 0.001813 -0.002705 -0.002705 -In 7.41378 10.02755 7.41378 -0.002705 0.001813 -0.002705 -In 7.41378 7.41378 10.02755 -0.002705 -0.002705 0.001813 -In 1.38441 10.29145 7.4234 0.002846 0.004308 -0.002924 -In 1.38441 7.4234 10.29145 0.002846 -0.002924 0.004308 -In 10.29145 1.38441 7.4234 0.004308 0.002846 -0.002924 -In 10.29145 7.4234 1.38441 0.004308 -0.002924 0.002846 -In 7.4234 1.38441 10.29145 -0.002924 0.002846 0.004308 -In 7.4234 10.29145 1.38441 -0.002924 0.004308 0.002846 -In 10.25468 10.25468 4.40173 -0.000502 -0.000502 -0.001622 -In 10.25468 4.40173 10.25468 -0.000502 -0.001622 -0.000502 -In 4.40173 10.25468 10.25468 -0.001622 -0.000502 -0.000502 -In 7.31091 7.31091 4.35525 0.003404 0.003404 -0.002488 -In 7.31091 4.35525 7.31091 0.003404 -0.002488 0.003404 -In 4.35525 7.31091 7.31091 -0.002488 0.003404 0.003404 -In 1.4199 1.4199 10.22665 -0.002429 -0.002429 -0.002195 -In 1.4199 10.22665 1.4199 -0.002429 -0.002195 -0.002429 -In 10.22665 1.4199 1.4199 -0.002195 -0.002429 -0.002429 -In 1.4134 7.3422 4.41986 0.005572 0.001142 -0.002061 -In 1.4134 4.41986 7.3422 0.005572 -0.002061 0.001142 -In 7.3422 1.4134 4.41986 0.001142 0.005572 -0.002061 -In 4.41986 1.4134 7.3422 -0.002061 0.005572 0.001142 -In 7.3422 4.41986 1.4134 0.001142 -0.002061 0.005572 -In 4.41986 7.3422 1.4134 -0.002061 0.001142 0.005572 -In 10.24741 4.39285 4.39285 0.007838 0.003223 0.003223 -In 4.39285 10.24741 4.39285 0.003223 0.007838 0.003223 -In 4.39285 4.39285 10.24741 0.003223 0.003223 0.007838 -In 1.46977 1.46977 4.41997 -0.000965 -0.000965 -0.000947 -In 1.46977 4.41997 1.46977 -0.000965 -0.000947 -0.000965 -In 4.41997 1.46977 1.46977 -0.000947 -0.000965 -0.000965 -In 4.38859 4.38859 4.38859 0.001416 0.001416 0.001416 -P 11.57699 11.57699 8.99183 0.002223 0.002223 -0.004807 -P 11.57699 8.99183 11.57699 0.002223 -0.004807 0.002223 -P 8.99183 11.57699 11.57699 -0.004807 0.002223 0.002223 -P 11.64045 8.78982 5.94287 0.002739 -0.002922 0.001765 -P 11.64045 5.94287 8.78982 0.002739 0.001765 -0.002922 -P 8.78982 11.64045 5.94287 -0.002922 0.002739 0.001765 -P 8.78982 5.94287 11.64045 -0.002922 0.001765 0.002739 -P 5.94287 11.64045 8.78982 0.001765 0.002739 -0.002922 -P 5.94287 8.78982 11.64045 0.001765 -0.002922 0.002739 -P 8.74789 5.85193 5.85193 0.005721 0.003494 0.003494 -P 5.85193 8.74789 5.85193 0.003494 0.005721 0.003494 -P 5.85193 5.85193 8.74789 0.003494 0.003494 0.005721 -P 2.92209 8.79245 8.79245 -0.006774 -0.002448 -0.002448 -P 8.79245 2.92209 8.79245 -0.002448 -0.006774 -0.002448 -P 8.79245 8.79245 2.92209 -0.002448 -0.002448 -0.006774 -P 2.94286 0.0149 0.0149 -0.008323 -0.004529 -0.004529 -P 0.0149 2.94286 0.0149 -0.004529 -0.008323 -0.004529 -P 0.0149 0.0149 2.94286 -0.004529 -0.004529 -0.008323 -P 2.91033 11.68511 5.89055 0.001075 0.00143 -0.001107 -P 11.68511 2.91033 5.89055 0.00143 0.001075 -0.001107 -P 2.91033 5.89055 11.68511 0.001075 -0.001107 0.00143 -P 11.68511 5.89055 2.91033 0.00143 -0.001107 0.001075 -P 5.89055 2.91033 11.68511 -0.001107 0.001075 0.00143 -P 5.89055 11.68511 2.91033 -0.001107 0.00143 0.001075 -P 2.89703 5.84774 5.84774 -0.002336 0.000861 0.000861 -P 5.84774 2.89703 5.84774 0.000861 -0.002336 0.000861 -P 5.84774 5.84774 2.89703 0.000861 0.000861 -0.002336 -P 2.91979 2.91979 8.78047 5.1e-5 5.1e-5 -0.01296 -P 2.91979 8.78047 2.91979 5.1e-5 -0.01296 5.1e-5 -P 8.78047 2.91979 2.91979 -0.01296 5.1e-5 5.1e-5 -P 2.92824 2.92824 2.92824 0.00258 0.00258 0.00258 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05398559 stress="-21.9333 3.46394 3.46394 3.46394 -21.9333 3.46394 3.46394 3.46394 -21.9333" pbc="T T T" -In 10.02816 7.41301 7.41301 0.003916 0.000466 0.000466 -In 7.41301 10.02816 7.41301 0.000466 0.003916 0.000466 -In 7.41301 7.41301 10.02816 0.000466 0.000466 0.003916 -In 1.38496 10.29197 7.42258 0.000487 0.002135 -0.001022 -In 1.38496 7.42258 10.29197 0.000487 -0.001022 0.002135 -In 10.29197 1.38496 7.42258 0.002135 0.000487 -0.001022 -In 10.29197 7.42258 1.38496 0.002135 -0.001022 0.000487 -In 7.42258 1.38496 10.29197 -0.001022 0.000487 0.002135 -In 7.42258 10.29197 1.38496 -0.001022 0.002135 0.000487 -In 10.25438 10.25438 4.40174 -0.002181 -0.002181 -0.001376 -In 10.25438 4.40174 10.25438 -0.002181 -0.001376 -0.002181 -In 4.40174 10.25438 10.25438 -0.001376 -0.002181 -0.002181 -In 7.31146 7.31146 4.35525 0.0011 0.0011 -0.001601 -In 7.31146 4.35525 7.31146 0.0011 -0.001601 0.0011 -In 4.35525 7.31146 7.31146 -0.001601 0.0011 0.0011 -In 1.41991 1.41991 10.22599 -0.00032 -0.00032 -0.00527 -In 1.41991 10.22599 1.41991 -0.00032 -0.00527 -0.00032 -In 10.22599 1.41991 1.41991 -0.00527 -0.00032 -0.00032 -In 1.41414 7.34228 4.41974 0.001198 -0.00132 0.000834 -In 1.41414 4.41974 7.34228 0.001198 0.000834 -0.00132 -In 7.34228 1.41414 4.41974 -0.00132 0.001198 0.000834 -In 4.41974 1.41414 7.34228 0.000834 0.001198 -0.00132 -In 7.34228 4.41974 1.41414 -0.00132 0.000834 0.001198 -In 4.41974 7.34228 1.41414 0.000834 -0.00132 0.001198 -In 10.24805 4.39336 4.39336 0.000615 -0.000945 -0.000945 -In 4.39336 10.24805 4.39336 -0.000945 0.000615 -0.000945 -In 4.39336 4.39336 10.24805 -0.000945 -0.000945 0.000615 -In 1.46935 1.46935 4.41968 -0.001234 -0.001234 -0.006311 -In 1.46935 4.41968 1.46935 -0.001234 -0.006311 -0.001234 -In 4.41968 1.46935 1.46935 -0.006311 -0.001234 -0.001234 -In 4.38935 4.38935 4.38935 -0.001536 -0.001536 -0.001536 -P 11.57746 11.57746 8.99083 0.00064 0.00064 -0.006963 -P 11.57746 8.99083 11.57746 0.00064 -0.006963 0.00064 -P 8.99083 11.57746 11.57746 -0.006963 0.00064 0.00064 -P 11.64086 8.78944 5.9428 0.001833 0.000884 -0.001168 -P 11.64086 5.9428 8.78944 0.001833 -0.001168 0.000884 -P 8.78944 11.64086 5.9428 0.000884 0.001833 -0.001168 -P 8.78944 5.9428 11.64086 0.000884 -0.001168 0.001833 -P 5.9428 11.64086 8.78944 -0.001168 0.001833 0.000884 -P 5.9428 8.78944 11.64086 -0.001168 0.000884 0.001833 -P 8.748 5.85213 5.85213 0.002996 0.000913 0.000913 -P 5.85213 8.748 5.85213 0.000913 0.002996 0.000913 -P 5.85213 5.85213 8.748 0.000913 0.000913 0.002996 -P 2.92146 8.79206 8.79206 -0.004824 0.001865 0.001865 -P 8.79206 2.92146 8.79206 0.001865 -0.004824 0.001865 -P 8.79206 8.79206 2.92146 0.001865 0.001865 -0.004824 -P 2.94173 0.01408 0.01408 0.000471 0.000405 0.000405 -P 0.01408 2.94173 0.01408 0.000405 0.000471 0.000405 -P 0.01408 0.01408 2.94173 0.000405 0.000405 0.000471 -P 2.91086 11.68545 5.89027 -0.001505 0.002976 -0.000942 -P 11.68545 2.91086 5.89027 0.002976 -0.001505 -0.000942 -P 2.91086 5.89027 11.68545 -0.001505 -0.000942 0.002976 -P 11.68545 5.89027 2.91086 0.002976 -0.000942 -0.001505 -P 5.89027 2.91086 11.68545 -0.000942 -0.001505 0.002976 -P 5.89027 11.68545 2.91086 -0.000942 0.002976 -0.001505 -P 2.89696 5.84822 5.84822 0.002353 -0.00069 -0.00069 -P 5.84822 2.89696 5.84822 -0.00069 0.002353 -0.00069 -P 5.84822 5.84822 2.89696 -0.00069 -0.00069 0.002353 -P 2.92014 2.92014 8.77911 0.001285 0.001285 0.003761 -P 2.92014 8.77911 2.92014 0.001285 0.003761 0.001285 -P 8.77911 2.92014 2.92014 0.003761 0.001285 0.001285 -P 2.92852 2.92852 2.92852 0.002377 0.002377 0.002377 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05394104 stress="-21.91437 3.45136 3.45136 3.45136 -21.91437 3.45136 3.45136 3.45136 -21.91437" pbc="T T T" -In 10.02835 7.41278 7.41278 0.00469 0.00132 0.00132 -In 7.41278 10.02835 7.41278 0.00132 0.00469 0.00132 -In 7.41278 7.41278 10.02835 0.00132 0.00132 0.00469 -In 1.38514 10.29213 7.42233 -0.000143 0.001496 -0.000587 -In 1.38514 7.42233 10.29213 -0.000143 -0.000587 0.001496 -In 10.29213 1.38514 7.42233 0.001496 -0.000143 -0.000587 -In 10.29213 7.42233 1.38514 0.001496 -0.000587 -0.000143 -In 7.42233 1.38514 10.29213 -0.000587 -0.000143 0.001496 -In 7.42233 10.29213 1.38514 -0.000587 0.001496 -0.000143 -In 10.25428 10.25428 4.40174 -0.002757 -0.002757 -0.001293 -In 10.25428 4.40174 10.25428 -0.002757 -0.001293 -0.002757 -In 4.40174 10.25428 10.25428 -0.001293 -0.002757 -0.002757 -In 7.31163 7.31163 4.35525 0.000502 0.000502 -0.00132 -In 7.31163 4.35525 7.31163 0.000502 -0.00132 0.000502 -In 4.35525 7.31163 7.31163 -0.00132 0.000502 0.000502 -In 1.41992 1.41992 10.22579 0.000328 0.000328 -0.0063 -In 1.41992 10.22579 1.41992 0.000328 -0.0063 0.000328 -In 10.22579 1.41992 1.41992 -0.0063 0.000328 0.000328 -In 1.41437 7.3423 4.41971 1.0e-5 -0.002049 0.001714 -In 1.41437 4.41971 7.3423 1.0e-5 0.001714 -0.002049 -In 7.3423 1.41437 4.41971 -0.002049 1.0e-5 0.001714 -In 4.41971 1.41437 7.3423 0.001714 1.0e-5 -0.002049 -In 7.3423 4.41971 1.41437 -0.002049 0.001714 1.0e-5 -In 4.41971 7.3423 1.41437 0.001714 -0.002049 1.0e-5 -In 10.24825 4.39351 4.39351 -0.001586 -0.002138 -0.002138 -In 4.39351 10.24825 4.39351 -0.002138 -0.001586 -0.002138 -In 4.39351 4.39351 10.24825 -0.002138 -0.002138 -0.001586 -In 1.46922 1.46922 4.41959 -0.001461 -0.001461 -0.008086 -In 1.46922 4.41959 1.46922 -0.001461 -0.008086 -0.001461 -In 4.41959 1.46922 1.46922 -0.008086 -0.001461 -0.001461 -In 4.38959 4.38959 4.38959 -0.002338 -0.002338 -0.002338 -P 11.57761 11.57761 8.99053 0.000158 0.000158 -0.007509 -P 11.57761 8.99053 11.57761 0.000158 -0.007509 0.000158 -P 8.99053 11.57761 11.57761 -0.007509 0.000158 0.000158 -P 11.64099 8.78932 5.94278 0.001552 0.002021 -0.002082 -P 11.64099 5.94278 8.78932 0.001552 -0.002082 0.002021 -P 8.78932 11.64099 5.94278 0.002021 0.001552 -0.002082 -P 8.78932 5.94278 11.64099 0.002021 -0.002082 0.001552 -P 5.94278 11.64099 8.78932 -0.002082 0.001552 0.002021 -P 5.94278 8.78932 11.64099 -0.002082 0.002021 0.001552 -P 8.74803 5.85219 5.85219 0.002269 0.000158 0.000158 -P 5.85219 8.74803 5.85219 0.000158 0.002269 0.000158 -P 5.85219 5.85219 8.74803 0.000158 0.000158 0.002269 -P 2.92127 8.79194 8.79194 -0.004081 0.003144 0.003144 -P 8.79194 2.92127 8.79194 0.003144 -0.004081 0.003144 -P 8.79194 8.79194 2.92127 0.003144 0.003144 -0.004081 -P 2.94138 0.01383 0.01383 0.003223 0.001935 0.001935 -P 0.01383 2.94138 0.01383 0.001935 0.003223 0.001935 -P 0.01383 0.01383 2.94138 0.001935 0.001935 0.003223 -P 2.91102 11.68555 5.89019 -0.002317 0.003416 -0.000895 -P 11.68555 2.91102 5.89019 0.003416 -0.002317 -0.000895 -P 2.91102 5.89019 11.68555 -0.002317 -0.000895 0.003416 -P 11.68555 5.89019 2.91102 0.003416 -0.000895 -0.002317 -P 5.89019 2.91102 11.68555 -0.000895 -0.002317 0.003416 -P 5.89019 11.68555 2.91102 -0.000895 0.003416 -0.002317 -P 2.89694 5.84837 5.84837 0.003795 -0.001189 -0.001189 -P 5.84837 2.89694 5.84837 -0.001189 0.003795 -0.001189 -P 5.84837 5.84837 2.89694 -0.001189 -0.001189 0.003795 -P 2.92025 2.92025 8.77869 0.001632 0.001632 0.008725 -P 2.92025 8.77869 2.92025 0.001632 0.008725 0.001632 -P 8.77869 2.92025 2.92025 0.008725 0.001632 0.001632 -P 2.92861 2.92861 2.92861 0.002277 0.002277 0.002277 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05389201 stress="-21.86913 3.4544 3.4544 3.4544 -21.86913 3.4544 3.4544 3.4544 -21.86913" pbc="T T T" -In 10.02941 7.41236 7.41236 0.005381 0.00269 0.00269 -In 7.41236 10.02941 7.41236 0.00269 0.005381 0.00269 -In 7.41236 7.41236 10.02941 0.00269 0.00269 0.005381 -In 1.38554 10.29272 7.42163 -0.000709 -0.000447 -0.002041 -In 1.38554 7.42163 10.29272 -0.000709 -0.002041 -0.000447 -In 10.29272 1.38554 7.42163 -0.000447 -0.000709 -0.002041 -In 10.29272 7.42163 1.38554 -0.000447 -0.002041 -0.000709 -In 7.42163 1.38554 10.29272 -0.002041 -0.000709 -0.000447 -In 7.42163 10.29272 1.38554 -0.002041 -0.000447 -0.000709 -In 10.2537 10.2537 4.40157 0.000269 0.000269 -0.000724 -In 10.2537 4.40157 10.2537 0.000269 -0.000724 0.000269 -In 4.40157 10.2537 10.2537 -0.000724 0.000269 0.000269 -In 7.31211 7.31211 4.35507 0.000406 0.000406 0.001055 -In 7.31211 4.35507 7.31211 0.000406 0.001055 0.000406 -In 4.35507 7.31211 7.31211 0.001055 0.000406 0.000406 -In 1.41997 1.41997 10.22449 -0.000369 -0.000369 -0.000791 -In 1.41997 10.22449 1.41997 -0.000369 -0.000791 -0.000369 -In 10.22449 1.41997 1.41997 -0.000791 -0.000369 -0.000369 -In 1.41493 7.3421 4.41984 -0.001264 -0.001508 0.000643 -In 1.41493 4.41984 7.3421 -0.001264 0.000643 -0.001508 -In 7.3421 1.41493 4.41984 -0.001508 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2.92944 2.92944 -0.00408 -0.00408 -0.00408 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05374772 stress="-21.8101 3.44059 3.44059 3.44059 -21.8101 3.44059 3.44059 3.44059 -21.8101" pbc="T T T" -In 10.03156 7.41234 7.41234 0.00089 -0.000938 -0.000938 -In 7.41234 10.03156 7.41234 -0.000938 0.00089 -0.000938 -In 7.41234 7.41234 10.03156 -0.000938 -0.000938 0.00089 -In 1.3859 10.2932 7.42031 0.001103 -4.0e-6 -0.00025 -In 1.3859 7.42031 10.2932 0.001103 -0.00025 -4.0e-6 -In 10.2932 1.3859 7.42031 -4.0e-6 0.001103 -0.00025 -In 10.2932 7.42031 1.3859 -4.0e-6 -0.00025 0.001103 -In 7.42031 1.3859 10.2932 -0.00025 0.001103 -4.0e-6 -In 7.42031 10.2932 1.3859 -0.00025 -4.0e-6 0.001103 -In 10.25331 10.25331 4.40133 0.001066 0.001066 -0.003357 -In 10.25331 4.40133 10.25331 0.001066 -0.003357 0.001066 -In 4.40133 10.25331 10.25331 -0.003357 0.001066 0.001066 -In 7.31276 7.31276 4.35524 0.000459 0.000459 0.001146 -In 7.31276 4.35524 7.31276 0.000459 0.001146 0.000459 -In 4.35524 7.31276 7.31276 0.001146 0.000459 0.000459 -In 1.41991 1.41991 10.2233 -0.001754 -0.001754 0.002173 -In 1.41991 10.2233 1.41991 -0.001754 0.002173 -0.001754 -In 10.2233 1.41991 1.41991 0.002173 -0.001754 -0.001754 -In 1.41534 7.34169 4.41998 0.002585 0.000648 -0.001517 -In 1.41534 4.41998 7.34169 0.002585 -0.001517 0.000648 -In 7.34169 1.41534 4.41998 0.000648 0.002585 -0.001517 -In 4.41998 1.41534 7.34169 -0.001517 0.002585 0.000648 -In 7.34169 4.41998 1.41534 0.000648 -0.001517 0.002585 -In 4.41998 7.34169 1.41534 -0.001517 0.000648 0.002585 -In 10.24895 4.39369 4.39369 0.002418 0.001775 0.001775 -In 4.39369 10.24895 4.39369 0.001775 0.002418 0.001775 -In 4.39369 4.39369 10.24895 0.001775 0.001775 0.002418 -In 1.46859 1.46859 4.41647 -0.002032 -0.002032 -0.001325 -In 1.46859 4.41647 1.46859 -0.002032 -0.001325 -0.002032 -In 4.41647 1.46859 1.46859 -0.001325 -0.002032 -0.002032 -In 4.39004 4.39004 4.39004 -0.003248 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10.0314 7.41232 7.41232 0.001257 -0.000506 -0.000506 -In 7.41232 10.0314 7.41232 -0.000506 0.001257 -0.000506 -In 7.41232 7.41232 10.0314 -0.000506 -0.000506 0.001257 -In 1.38589 10.29319 7.42041 0.000906 -0.000221 -0.000493 -In 1.38589 7.42041 10.29319 0.000906 -0.000493 -0.000221 -In 10.29319 1.38589 7.42041 -0.000221 0.000906 -0.000493 -In 10.29319 7.42041 1.38589 -0.000221 -0.000493 0.000906 -In 7.42041 1.38589 10.29319 -0.000493 0.000906 -0.000221 -In 7.42041 10.29319 1.38589 -0.000493 -0.000221 0.000906 -In 10.25331 10.25331 4.40134 0.001171 0.001171 -0.003007 -In 10.25331 4.40134 10.25331 0.001171 -0.003007 0.001171 -In 4.40134 10.25331 10.25331 -0.003007 0.001171 0.001171 -In 7.31272 7.31272 4.35521 0.000435 0.000435 0.001282 -In 7.31272 4.35521 7.31272 0.000435 0.001282 0.000435 -In 4.35521 7.31272 7.31272 0.001282 0.000435 0.000435 -In 1.41992 1.41992 10.22333 -0.001638 -0.001638 0.002278 -In 1.41992 10.22333 1.41992 -0.001638 0.002278 -0.001638 -In 10.22333 1.41992 1.41992 0.002278 -0.001638 -0.001638 -In 1.41533 7.34172 4.41997 0.002118 0.000504 -0.00139 -In 1.41533 4.41997 7.34172 0.002118 -0.00139 0.000504 -In 7.34172 1.41533 4.41997 0.000504 0.002118 -0.00139 -In 4.41997 1.41533 7.34172 -0.00139 0.002118 0.000504 -In 7.34172 4.41997 1.41533 0.000504 -0.00139 0.002118 -In 4.41997 7.34172 1.41533 -0.00139 0.000504 0.002118 -In 10.24893 4.39369 4.39369 0.002169 0.001552 0.001552 -In 4.39369 10.24893 4.39369 0.001552 0.002169 0.001552 -In 4.39369 4.39369 10.24893 0.001552 0.001552 0.002169 -In 1.46857 1.46857 4.41658 -0.001505 -0.001505 -0.00134 -In 1.46857 4.41658 1.46857 -0.001505 -0.00134 -0.001505 -In 4.41658 1.46857 1.46857 -0.00134 -0.001505 -0.001505 -In 4.39004 4.39004 4.39004 -0.003038 -0.003038 -0.003038 -P 11.57833 11.57833 8.98693 -0.000494 -0.000494 0.000373 -P 11.57833 8.98693 11.57833 -0.000494 0.000373 -0.000494 -P 8.98693 11.57833 11.57833 0.000373 -0.000494 -0.000494 -P 11.642 8.78978 5.94172 0.000235 -0.000484 -0.001797 -P 11.642 5.94172 8.78978 0.000235 -0.001797 -0.000484 -P 8.78978 11.642 5.94172 -0.000484 0.000235 -0.001797 -P 8.78978 5.94172 11.642 -0.000484 -0.001797 0.000235 -P 5.94172 11.642 8.78978 -0.001797 0.000235 -0.000484 -P 5.94172 8.78978 11.642 -0.001797 -0.000484 0.000235 -P 8.74853 5.85235 5.85235 0.003749 0.002603 0.002603 -P 5.85235 8.74853 5.85235 0.002603 0.003749 0.002603 -P 5.85235 5.85235 8.74853 0.002603 0.002603 0.003749 -P 2.91937 8.79222 8.79222 0.001267 -0.001018 -0.001018 -P 8.79222 2.91937 8.79222 -0.001018 0.001267 -0.001018 -P 8.79222 8.79222 2.91937 -0.001018 -0.001018 0.001267 -P 2.94022 0.01272 0.01272 -0.00037 0.001702 0.001702 -P 0.01272 2.94022 0.01272 0.001702 -0.00037 0.001702 -P 0.01272 0.01272 2.94022 0.001702 0.001702 -0.00037 -P 2.91109 11.68732 5.88916 -6.0e-5 9.1e-5 -0.001299 -P 11.68732 2.91109 5.88916 9.1e-5 -6.0e-5 -0.001299 -P 2.91109 5.88916 11.68732 -6.0e-5 -0.001299 9.1e-5 -P 11.68732 5.88916 2.91109 9.1e-5 -0.001299 -6.0e-5 -P 5.88916 2.91109 11.68732 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1.35673 7.44912 -0.020513 0.057256 -0.015575 -In 10.30334 7.44912 1.35673 -0.020513 -0.015575 0.057256 -In 7.44912 1.35673 10.30334 -0.015575 0.057256 -0.020513 -In 7.44912 10.30334 1.35673 -0.015575 -0.020513 0.057256 -In 10.24684 10.24684 4.41272 0.028773 0.028773 -0.081949 -In 10.24684 4.41272 10.24684 0.028773 -0.081949 0.028773 -In 4.41272 10.24684 10.24684 -0.081949 0.028773 0.028773 -In 7.31126 7.31126 4.37031 0.071436 0.071436 -0.063024 -In 7.31126 4.37031 7.31126 0.071436 -0.063024 0.071436 -In 4.37031 7.31126 7.31126 -0.063024 0.071436 0.071436 -In 1.38888 1.38888 10.21493 0.058677 0.058677 -0.011478 -In 1.38888 10.21493 1.38888 0.058677 -0.011478 0.058677 -In 10.21493 1.38888 1.38888 -0.011478 0.058677 0.058677 -In 1.3965 7.34634 4.44935 0.05942 0.041894 -0.162733 -In 1.3965 4.44935 7.34634 0.05942 -0.162733 0.041894 -In 7.34634 1.3965 4.44935 0.041894 0.05942 -0.162733 -In 4.44935 1.3965 7.34634 -0.162733 0.05942 0.041894 -In 7.34634 4.44935 1.3965 0.041894 -0.162733 0.05942 -In 4.44935 7.34634 1.3965 -0.162733 0.041894 0.05942 -In 10.24586 4.40515 4.40515 0.023848 -0.084181 -0.084181 -In 4.40515 10.24586 4.40515 -0.084181 0.023848 -0.084181 -In 4.40515 4.40515 10.24586 -0.084181 -0.084181 0.023848 -In 1.46 1.46 4.41139 0.034963 0.034963 0.010644 -In 1.46 4.41139 1.46 0.034963 0.010644 0.034963 -In 4.41139 1.46 1.46 0.010644 0.034963 0.034963 -In 4.38621 4.38621 4.38621 0.027414 0.027414 0.027414 -P 11.51247 11.51247 9.05522 0.070976 0.070976 -0.0592 -P 11.51247 9.05522 11.51247 0.070976 -0.0592 0.070976 -P 9.05522 11.51247 11.51247 -0.0592 0.070976 0.070976 -P 11.61593 8.79011 5.97605 0.027871 0.011254 -0.057908 -P 11.61593 5.97605 8.79011 0.027871 -0.057908 0.011254 -P 8.79011 11.61593 5.97605 0.011254 0.027871 -0.057908 -P 8.79011 5.97605 11.61593 0.011254 -0.057908 0.027871 -P 5.97605 11.61593 8.79011 -0.057908 0.027871 0.011254 -P 5.97605 8.79011 11.61593 -0.057908 0.011254 0.027871 -P 8.75498 5.87428 5.87428 0.038772 -0.042469 -0.042469 -P 5.87428 8.75498 5.87428 -0.042469 0.038772 -0.042469 -P 5.87428 5.87428 8.75498 -0.042469 -0.042469 0.038772 -P 2.91051 8.79228 8.79228 0.059424 -0.009344 -0.009344 -P 8.79228 2.91051 8.79228 -0.009344 0.059424 -0.009344 -P 8.79228 8.79228 2.91051 -0.009344 -0.009344 0.059424 -P 2.93025 0.0068 0.0068 0.071048 -0.038897 -0.038897 -P 0.0068 2.93025 0.0068 -0.038897 0.071048 -0.038897 -P 0.0068 0.0068 2.93025 -0.038897 -0.038897 0.071048 -P 2.89231 11.6838 5.90471 0.113252 -0.020037 -0.020469 -P 11.6838 2.89231 5.90471 -0.020037 0.113252 -0.020469 -P 2.89231 5.90471 11.6838 0.113252 -0.020469 -0.020037 -P 11.6838 5.90471 2.89231 -0.020037 -0.020469 0.113252 -P 5.90471 2.89231 11.6838 -0.020469 0.113252 -0.020037 -P 5.90471 11.6838 2.89231 -0.020469 -0.020037 0.113252 -P 2.90552 5.85965 5.85965 -0.036839 -0.074203 -0.074203 -P 5.85965 2.90552 5.85965 -0.074203 -0.036839 -0.074203 -P 5.85965 5.85965 2.90552 -0.074203 -0.074203 -0.036839 -P 2.90765 2.90765 8.78992 0.057021 0.057021 -0.085577 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1.46228 4.40821 1.46228 0.007569 0.081313 0.007569 -In 4.40821 1.46228 1.46228 0.081313 0.007569 0.007569 -In 4.389 4.389 4.389 -0.01226 -0.01226 -0.01226 -P 11.514 11.514 9.053 0.081234 0.081234 -0.048308 -P 11.514 9.053 11.514 0.081234 -0.048308 0.081234 -P 9.053 11.514 11.514 -0.048308 0.081234 0.081234 -P 11.61578 8.78976 5.97609 0.047457 0.025189 -0.092545 -P 11.61578 5.97609 8.78976 0.047457 -0.092545 0.025189 -P 8.78976 11.61578 5.97609 0.025189 0.047457 -0.092545 -P 8.78976 5.97609 11.61578 0.025189 -0.092545 0.047457 -P 5.97609 11.61578 8.78976 -0.092545 0.047457 0.025189 -P 5.97609 8.78976 11.61578 -0.092545 0.025189 0.047457 -P 8.75552 5.87396 5.87396 0.049027 -0.059876 -0.059876 -P 5.87396 8.75552 5.87396 -0.059876 0.049027 -0.059876 -P 5.87396 5.87396 8.75552 -0.059876 -0.059876 0.049027 -P 2.91589 8.78964 8.78964 -0.021295 0.045106 0.045106 -P 8.78964 2.91589 8.78964 0.045106 -0.021295 0.045106 -P 8.78964 8.78964 2.91589 0.045106 0.045106 -0.021295 -P 2.93566 0.00271 0.00271 -0.002638 0.02775 0.02775 -P 0.00271 2.93566 0.00271 0.02775 -0.002638 0.02775 -P 0.00271 0.00271 2.93566 0.02775 0.02775 -0.002638 -P 2.90111 11.68252 5.90532 -0.001722 -0.007624 -0.044563 -P 11.68252 2.90111 5.90532 -0.007624 -0.001722 -0.044563 -P 2.90111 5.90532 11.68252 -0.001722 -0.044563 -0.007624 -P 11.68252 5.90532 2.90111 -0.007624 -0.044563 -0.001722 -P 5.90532 2.90111 11.68252 -0.044563 -0.001722 -0.007624 -P 5.90532 11.68252 2.90111 -0.044563 -0.007624 -0.001722 -P 2.90481 5.85299 5.85299 -0.049105 0.016852 0.016852 -P 5.85299 2.90481 5.85299 0.016852 -0.049105 0.016852 -P 5.85299 5.85299 2.90481 0.016852 0.016852 -0.049105 -P 2.91195 2.91195 8.78373 0.003463 0.003463 -0.00573 -P 2.91195 8.78373 2.91195 0.003463 -0.00573 0.003463 -P 8.78373 2.91195 2.91195 -0.00573 0.003463 0.003463 -P 2.92534 2.92534 2.92534 0.008939 0.008939 0.008939 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.00539201 stress="-25.4652 3.80483 3.80483 3.80483 -25.4652 3.80483 3.80483 3.80483 -25.4652" pbc="T T T" -In 9.97637 7.46111 7.46111 0.051484 -0.047665 -0.047665 -In 7.46111 9.97637 7.46111 -0.047665 0.051484 -0.047665 -In 7.46111 7.46111 9.97637 -0.047665 -0.047665 0.051484 -In 1.36173 10.30158 7.44785 0.037105 -0.012204 -0.039866 -In 1.36173 7.44785 10.30158 0.037105 -0.039866 -0.012204 -In 10.30158 1.36173 7.44785 -0.012204 0.037105 -0.039866 -In 10.30158 7.44785 1.36173 -0.012204 -0.039866 0.037105 -In 7.44785 1.36173 10.30158 -0.039866 0.037105 -0.012204 -In 7.44785 10.30158 1.36173 -0.039866 -0.012204 0.037105 -In 10.2492 10.2492 4.40544 -0.000861 -0.000861 0.017025 -In 10.2492 4.40544 10.2492 -0.000861 0.017025 -0.000861 -In 4.40544 10.2492 10.2492 0.017025 -0.000861 -0.000861 -In 7.31777 7.31777 4.3653 -0.036114 -0.036114 -0.019618 -In 7.31777 4.3653 7.31777 -0.036114 -0.019618 -0.036114 -In 4.3653 7.31777 7.31777 -0.019618 -0.036114 -0.036114 -In 1.39394 1.39394 10.21395 0.045598 0.045598 0.000875 -In 1.39394 10.21395 1.39394 0.045598 0.000875 0.045598 -In 10.21395 1.39394 1.39394 0.000875 0.045598 0.045598 -In 1.4016 7.35007 4.43479 0.026845 -0.006676 -0.018492 -In 1.4016 4.43479 7.35007 0.026845 -0.018492 -0.006676 -In 7.35007 1.4016 4.43479 -0.006676 0.026845 -0.018492 -In 4.43479 1.4016 7.35007 -0.018492 0.026845 -0.006676 -In 7.35007 4.43479 1.4016 -0.006676 -0.018492 0.026845 -In 4.43479 7.35007 1.4016 -0.018492 -0.006676 0.026845 -In 10.24811 4.39755 4.39755 -0.006556 -0.009719 -0.009719 -In 4.39755 10.24811 4.39755 -0.009719 -0.006556 -0.009719 -In 4.39755 4.39755 10.24811 -0.009719 -0.009719 -0.006556 -In 1.46309 1.46309 4.41205 0.001792 0.001792 0.049348 -In 1.46309 4.41205 1.46309 0.001792 0.049348 0.001792 -In 4.41205 1.46309 1.46309 0.049348 0.001792 0.001792 -In 4.38882 4.38882 4.38882 -0.009063 -0.009063 -0.009063 -P 11.51865 11.51865 9.05001 0.0766 0.0766 -0.061661 -P 11.51865 9.05001 11.51865 0.0766 -0.061661 0.0766 -P 9.05001 11.51865 11.51865 -0.061661 0.0766 0.0766 -P 11.61832 8.79106 5.9711 0.04313 0.005851 -0.060734 -P 11.61832 5.9711 8.79106 0.04313 -0.060734 0.005851 -P 8.79106 11.61832 5.9711 0.005851 0.04313 -0.060734 -P 8.79106 5.9711 11.61832 0.005851 -0.060734 0.04313 -P 5.9711 11.61832 8.79106 -0.060734 0.04313 0.005851 -P 5.9711 8.79106 11.61832 -0.060734 0.005851 0.04313 -P 8.75825 5.87067 5.87067 0.011684 -0.041956 -0.041956 -P 5.87067 8.75825 5.87067 -0.041956 0.011684 -0.041956 -P 5.87067 5.87067 8.75825 -0.041956 -0.041956 0.011684 -P 2.91567 8.79161 8.79161 -0.009009 0.020744 0.020744 -P 8.79161 2.91567 8.79161 0.020744 -0.009009 0.020744 -P 8.79161 8.79161 2.91567 0.020744 0.020744 -0.009009 -P 2.93645 0.0035 0.0035 0.0012 0.027887 0.027887 -P 0.0035 2.93645 0.0035 0.027887 0.0012 0.027887 -P 0.0035 0.0035 2.93645 0.027887 0.027887 0.0012 -P 2.90254 11.68189 5.90302 -0.002536 0.000358 -0.024673 -P 11.68189 2.90254 5.90302 0.000358 -0.002536 -0.024673 -P 2.90254 5.90302 11.68189 -0.002536 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7.44283 -0.016384 0.015823 -0.035523 -In 1.37 7.44283 10.29836 -0.016384 -0.035523 0.015823 -In 10.29836 1.37 7.44283 0.015823 -0.016384 -0.035523 -In 10.29836 7.44283 1.37 0.015823 -0.035523 -0.016384 -In 7.44283 1.37 10.29836 -0.035523 -0.016384 0.015823 -In 7.44283 10.29836 1.37 -0.035523 0.015823 -0.016384 -In 10.24783 10.24783 4.40645 0.044776 0.044776 -0.020286 -In 10.24783 4.40645 10.24783 0.044776 -0.020286 0.044776 -In 4.40645 10.24783 10.24783 -0.020286 0.044776 0.044776 -In 7.31491 7.31491 4.35984 -0.010074 -0.010074 0.013643 -In 7.31491 4.35984 7.31491 -0.010074 0.013643 -0.010074 -In 4.35984 7.31491 7.31491 0.013643 -0.010074 -0.010074 -In 1.40227 1.40227 10.21114 0.011335 0.011335 0.056518 -In 1.40227 10.21114 1.40227 0.011335 0.056518 0.011335 -In 10.21114 1.40227 1.40227 0.056518 0.011335 0.011335 -In 1.40939 7.35251 4.42579 -0.041898 -0.048764 0.024169 -In 1.40939 4.42579 7.35251 -0.041898 0.024169 -0.048764 -In 7.35251 1.40939 4.42579 -0.048764 -0.041898 0.024169 -In 4.42579 1.40939 7.35251 0.024169 -0.041898 -0.048764 -In 7.35251 4.42579 1.40939 -0.048764 0.024169 -0.041898 -In 4.42579 7.35251 1.40939 0.024169 -0.048764 -0.041898 -In 10.24706 4.3933 4.3933 0.018458 0.001725 0.001725 -In 4.3933 10.24706 4.3933 0.001725 0.018458 0.001725 -In 4.3933 4.3933 10.24706 0.001725 0.001725 0.018458 -In 1.465 1.465 4.42114 -0.011655 -0.011655 -0.025502 -In 1.465 4.42114 1.465 -0.011655 -0.025502 -0.011655 -In 4.42114 1.465 1.465 -0.025502 -0.011655 -0.011655 -In 4.38839 4.38839 4.38839 -0.001516 -0.001516 -0.001516 -P 11.52966 11.52966 9.04292 0.065684 0.065684 -0.093767 -P 11.52966 9.04292 11.52966 0.065684 -0.093767 0.065684 -P 9.04292 11.52966 11.52966 -0.093767 0.065684 0.065684 -P 11.62432 8.79413 5.95929 0.034399 -0.039585 0.013798 -P 11.62432 5.95929 8.79413 0.034399 0.013798 -0.039585 -P 8.79413 11.62432 5.95929 -0.039585 0.034399 0.013798 -P 8.79413 5.95929 11.62432 -0.039585 0.013798 0.034399 -P 5.95929 11.62432 8.79413 0.013798 0.034399 -0.039585 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10.24798 0.011909 0.011909 0.012242 -In 1.46489 1.46489 4.42281 0.005277 0.005277 -0.029562 -In 1.46489 4.42281 1.46489 0.005277 -0.029562 0.005277 -In 4.42281 1.46489 1.46489 -0.029562 0.005277 0.005277 -In 4.38812 4.38812 4.38812 0.002249 0.002249 0.002249 -P 11.53859 11.53859 9.03349 0.054845 0.054845 -0.073069 -P 11.53859 9.03349 11.53859 0.054845 -0.073069 0.054845 -P 9.03349 11.53859 11.53859 -0.073069 0.054845 0.054845 -P 11.62909 8.79248 5.95574 0.01297 -0.022102 0.012459 -P 11.62909 5.95574 8.79248 0.01297 0.012459 -0.022102 -P 8.79248 11.62909 5.95574 -0.022102 0.01297 0.012459 -P 8.79248 5.95574 11.62909 -0.022102 0.012459 0.01297 -P 5.95574 11.62909 8.79248 0.012459 0.01297 -0.022102 -P 5.95574 8.79248 11.62909 0.012459 -0.022102 0.01297 -P 8.76174 5.85998 5.85998 -0.055035 0.007278 0.007278 -P 5.85998 8.76174 5.85998 0.007278 -0.055035 0.007278 -P 5.85998 5.85998 8.76174 0.007278 0.007278 -0.055035 -P 2.91634 8.79545 8.79545 0.013657 -0.025589 -0.025589 -P 8.79545 2.91634 8.79545 -0.025589 0.013657 -0.025589 -P 8.79545 8.79545 2.91634 -0.025589 -0.025589 0.013657 -P 2.93979 0.00811 0.00811 -0.00253 0.018334 0.018334 -P 0.00811 2.93979 0.00811 0.018334 -0.00253 0.018334 -P 0.00811 0.00811 2.93979 0.018334 0.018334 -0.00253 -P 2.90691 11.68121 5.89712 -0.006887 0.014375 0.009693 -P 11.68121 2.90691 5.89712 0.014375 -0.006887 0.009693 -P 2.90691 5.89712 11.68121 -0.006887 0.009693 0.014375 -P 11.68121 5.89712 2.90691 0.014375 0.009693 -0.006887 -P 5.89712 2.90691 11.68121 0.009693 -0.006887 0.014375 -P 5.89712 11.68121 2.90691 0.009693 0.014375 -0.006887 -P 2.89348 5.8516 5.8516 0.02247 -0.013095 -0.013095 -P 5.8516 2.89348 5.8516 -0.013095 0.02247 -0.013095 -P 5.8516 5.8516 2.89348 -0.013095 -0.013095 0.02247 -P 2.91556 2.91556 8.78052 -0.002873 -0.002873 0.011303 -P 2.91556 8.78052 2.91556 -0.002873 0.011303 -0.002873 -P 8.78052 2.91556 2.91556 0.011303 -0.002873 -0.002873 -P 2.92568 2.92568 2.92568 0.000452 0.000452 0.000452 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04574634 stress="-23.19493 3.72309 3.72309 3.72309 -23.19493 3.72309 3.72309 3.72309 -23.19493" pbc="T T T" -In 10.01113 7.43402 7.43402 0.021049 -0.055707 -0.055707 -In 7.43402 10.01113 7.43402 -0.055707 0.021049 -0.055707 -In 7.43402 7.43402 10.01113 -0.055707 -0.055707 0.021049 -In 1.37682 10.29799 7.42765 0.02135 -0.034886 0.020117 -In 1.37682 7.42765 10.29799 0.02135 0.020117 -0.034886 -In 10.29799 1.37682 7.42765 -0.034886 0.02135 0.020117 -In 10.29799 7.42765 1.37682 -0.034886 0.020117 0.02135 -In 7.42765 1.37682 10.29799 0.020117 0.02135 -0.034886 -In 7.42765 10.29799 1.37682 0.020117 -0.034886 0.02135 -In 10.25691 10.25691 4.40285 -0.027787 -0.027787 0.007418 -In 10.25691 4.40285 10.25691 -0.027787 0.007418 -0.027787 -In 4.40285 10.25691 10.25691 0.007418 -0.027787 -0.027787 -In 7.30873 7.30873 4.35602 0.025163 0.025163 -0.000147 -In 7.30873 4.35602 7.30873 0.025163 -0.000147 0.025163 -In 4.35602 7.30873 7.30873 -0.000147 0.025163 0.025163 -In 1.41588 1.41588 10.22122 -0.02262 -0.02262 0.032541 -In 1.41588 10.22122 1.41588 -0.02262 0.032541 -0.02262 -In 10.22122 1.41588 1.41588 0.032541 -0.02262 -0.02262 -In 1.40936 7.34383 4.41993 0.01958 0.012197 0.00331 -In 1.40936 4.41993 7.34383 0.01958 0.00331 0.012197 -In 7.34383 1.40936 4.41993 0.012197 0.01958 0.00331 -In 4.41993 1.40936 7.34383 0.00331 0.01958 0.012197 -In 7.34383 4.41993 1.40936 0.012197 0.00331 0.01958 -In 4.41993 7.34383 1.40936 0.00331 0.012197 0.01958 -In 10.25018 4.38818 4.38818 -0.001155 0.036332 0.036332 -In 4.38818 10.25018 4.38818 0.036332 -0.001155 0.036332 -In 4.38818 4.38818 10.25018 0.036332 0.036332 -0.001155 -In 1.46465 1.46465 4.4268 0.04656 0.04656 -0.038472 -In 1.46465 4.4268 1.46465 0.04656 -0.038472 0.04656 -In 4.4268 1.46465 1.46465 -0.038472 0.04656 0.04656 -In 4.38747 4.38747 4.38747 0.01111 0.01111 0.01111 -P 11.55998 11.55998 9.0109 0.029906 0.029906 -0.024207 -P 11.55998 9.0109 11.55998 0.029906 -0.024207 0.029906 -P 9.0109 11.55998 11.55998 -0.024207 0.029906 0.029906 -P 11.64051 8.78853 5.94724 -0.039354 0.020756 0.010737 -P 11.64051 5.94724 8.78853 -0.039354 0.010737 0.020756 -P 8.78853 11.64051 5.94724 0.020756 -0.039354 0.010737 -P 8.78853 5.94724 11.64051 0.020756 0.010737 -0.039354 -P 5.94724 11.64051 8.78853 0.010737 -0.039354 0.020756 -P 5.94724 8.78853 11.64051 0.010737 0.020756 -0.039354 -P 8.75457 5.853 5.853 -0.003405 0.023356 0.023356 -P 5.853 8.75457 5.853 0.023356 -0.003405 0.023356 -P 5.853 5.853 8.75457 0.023356 0.023356 -0.003405 -P 2.91917 8.79345 8.79345 9.1e-5 0.001071 0.001071 -P 8.79345 2.91917 8.79345 0.001071 9.1e-5 0.001071 -P 8.79345 8.79345 2.91917 0.001071 0.001071 9.1e-5 -P 2.94328 0.01469 0.01469 -0.034095 -0.006209 -0.006209 -P 0.01469 2.94328 0.01469 -0.006209 -0.034095 -0.006209 -P 0.01469 0.01469 2.94328 -0.006209 -0.006209 -0.034095 -P 2.90923 11.68318 5.89604 -0.012232 0.001323 -0.022592 -P 11.68318 2.90923 5.89604 0.001323 -0.012232 -0.022592 -P 2.90923 5.89604 11.68318 -0.012232 -0.022592 0.001323 -P 11.68318 5.89604 2.90923 0.001323 -0.022592 -0.012232 -P 5.89604 2.90923 11.68318 -0.022592 -0.012232 0.001323 -P 5.89604 11.68318 2.90923 -0.022592 0.001323 -0.012232 -P 2.88874 5.85022 5.85022 0.058277 -0.032412 -0.032412 -P 5.85022 2.88874 5.85022 -0.032412 0.058277 -0.032412 -P 5.85022 5.85022 2.88874 -0.032412 -0.032412 0.058277 -P 2.91668 2.91668 8.784 0.003053 0.003053 -0.053243 -P 2.91668 8.784 2.91668 0.003053 -0.053243 0.003053 -P 8.784 2.91668 2.91668 -0.053243 0.003053 0.003053 -P 2.92694 2.92694 2.92694 -0.017791 -0.017791 -0.017791 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05290393 stress="-22.49279 3.48206 3.48206 3.48206 -22.49279 3.48206 3.48206 3.48206 -22.49279" pbc="T T T" -In 10.02103 7.42276 7.42276 0.00329 -0.023286 -0.023286 -In 7.42276 10.02103 7.42276 -0.023286 0.00329 -0.023286 -In 7.42276 7.42276 10.02103 -0.023286 -0.023286 0.00329 -In 1.38081 10.2942 7.42594 0.010386 -0.014078 0.004975 -In 1.38081 7.42594 10.2942 0.010386 0.004975 -0.014078 -In 10.2942 1.38081 7.42594 -0.014078 0.010386 0.004975 -In 10.2942 7.42594 1.38081 -0.014078 0.004975 0.010386 -In 7.42594 1.38081 10.2942 0.004975 0.010386 -0.014078 -In 7.42594 10.2942 1.38081 0.004975 -0.014078 0.010386 -In 10.25627 10.25627 4.40273 -0.008834 -0.008834 -0.010706 -In 10.25627 4.40273 10.25627 -0.008834 -0.010706 -0.008834 -In 4.40273 10.25627 10.25627 -0.010706 -0.008834 -0.008834 -In 7.30983 7.30983 4.35504 0.005582 0.005582 -0.002659 -In 7.30983 4.35504 7.30983 0.005582 -0.002659 0.005582 -In 4.35504 7.30983 7.30983 -0.002659 0.005582 0.005582 -In 1.41692 1.41692 10.22721 0.004977 0.004977 -0.009317 -In 1.41692 10.22721 1.41692 0.004977 -0.009317 0.004977 -In 10.22721 1.41692 1.41692 -0.009317 0.004977 0.004977 -In 1.41143 7.34293 4.4188 0.009193 0.002584 0.009625 -In 1.41143 4.4188 7.34293 0.009193 0.009625 0.002584 -In 7.34293 1.41143 4.4188 0.002584 0.009193 0.009625 -In 4.4188 1.41143 7.34293 0.009625 0.009193 0.002584 -In 7.34293 4.4188 1.41143 0.002584 0.009625 0.009193 -In 4.4188 7.34293 1.41143 0.009625 0.002584 0.009193 -In 10.25085 4.39073 4.39073 -0.020432 0.010829 0.010829 -In 4.39073 10.25085 4.39073 0.010829 -0.020432 0.010829 -In 4.39073 4.39073 10.25085 0.010829 0.010829 -0.020432 -In 1.46949 1.46949 4.42416 0.0023 0.0023 -0.024976 -In 1.46949 4.42416 1.46949 0.0023 -0.024976 0.0023 -In 4.42416 1.46949 1.46949 -0.024976 0.0023 0.0023 -In 4.38841 4.38841 4.38841 -0.016122 -0.016122 -0.016122 -P 11.57081 11.57081 9.00024 0.004835 0.004835 -0.015006 -P 11.57081 9.00024 11.57081 0.004835 -0.015006 0.004835 -P 9.00024 11.57081 11.57081 -0.015006 0.004835 0.004835 -P 11.64044 8.78931 5.94533 -0.01049 0.006172 -0.000931 -P 11.64044 5.94533 8.78931 -0.01049 -0.000931 0.006172 -P 8.78931 11.64044 5.94533 0.006172 -0.01049 -0.000931 -P 8.78931 5.94533 11.64044 0.006172 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0.008311 -P 5.84629 2.8932 5.84629 0.008311 0.018461 0.008311 -P 5.84629 5.84629 2.8932 0.008311 0.008311 0.018461 -P 2.9174 2.9174 8.77961 0.005962 0.005962 0.006404 -P 2.9174 8.77961 2.9174 0.005962 0.006404 0.005962 -P 8.77961 2.9174 2.9174 0.006404 0.005962 0.005962 -P 2.92551 2.92551 2.92551 0.022846 0.022846 0.022846 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05283673 stress="-22.28647 3.40934 3.40934 3.40934 -22.28647 3.40934 3.40934 3.40934 -22.28647" pbc="T T T" -In 10.02388 7.41952 7.41952 -0.000742 -0.014332 -0.014332 -In 7.41952 10.02388 7.41952 -0.014332 -0.000742 -0.014332 -In 7.41952 7.41952 10.02388 -0.014332 -0.014332 -0.000742 -In 1.38195 10.29311 7.42545 0.007088 -0.007846 0.000761 -In 1.38195 7.42545 10.29311 0.007088 0.000761 -0.007846 -In 10.29311 1.38195 7.42545 -0.007846 0.007088 0.000761 -In 10.29311 7.42545 1.38195 -0.007846 0.000761 0.007088 -In 7.42545 1.38195 10.29311 0.000761 0.007088 -0.007846 -In 7.42545 10.29311 1.38195 0.000761 -0.007846 0.007088 -In 10.25608 10.25608 4.40269 -0.003472 -0.003472 -0.016042 -In 10.25608 4.40269 10.25608 -0.003472 -0.016042 -0.003472 -In 4.40269 10.25608 10.25608 -0.016042 -0.003472 -0.003472 -In 7.31014 7.31014 4.35476 -2.9e-5 -2.9e-5 -0.003548 -In 7.31014 4.35476 7.31014 -2.9e-5 -0.003548 -2.9e-5 -In 4.35476 7.31014 7.31014 -0.003548 -2.9e-5 -2.9e-5 -In 1.41723 1.41723 10.22893 0.012623 0.012623 -0.021548 -In 1.41723 10.22893 1.41723 0.012623 -0.021548 0.012623 -In 10.22893 1.41723 1.41723 -0.021548 0.012623 0.012623 -In 1.41203 7.34267 4.41847 0.006227 -0.000324 0.011316 -In 1.41203 4.41847 7.34267 0.006227 0.011316 -0.000324 -In 7.34267 1.41203 4.41847 -0.000324 0.006227 0.011316 -In 4.41847 1.41203 7.34267 0.011316 0.006227 -0.000324 -In 7.34267 4.41847 1.41203 -0.000324 0.011316 0.006227 -In 4.41847 7.34267 1.41203 0.011316 -0.000324 0.006227 -In 10.25104 4.39147 4.39147 -0.025588 0.003416 0.003416 -In 4.39147 10.25104 4.39147 0.003416 -0.025588 0.003416 -In 4.39147 4.39147 10.25104 0.003416 0.003416 -0.025588 -In 1.47089 1.47089 4.4234 -0.010634 -0.010634 -0.020797 -In 1.47089 4.4234 1.47089 -0.010634 -0.020797 -0.010634 -In 4.4234 1.47089 1.47089 -0.020797 -0.010634 -0.010634 -In 4.38869 4.38869 4.38869 -0.024067 -0.024067 -0.024067 -P 11.57393 11.57393 8.99717 -0.002254 -0.002254 -0.012684 -P 11.57393 8.99717 11.57393 -0.002254 -0.012684 -0.002254 -P 8.99717 11.57393 11.57393 -0.012684 -0.002254 -0.002254 -P 11.64042 8.78953 5.94478 -0.002339 0.002151 -0.004112 -P 11.64042 5.94478 8.78953 -0.002339 -0.004112 0.002151 -P 8.78953 11.64042 5.94478 0.002151 -0.002339 -0.004112 -P 8.78953 5.94478 11.64042 0.002151 -0.004112 -0.002339 -P 5.94478 11.64042 8.78953 -0.004112 -0.002339 0.002151 -P 5.94478 8.78953 11.64042 -0.004112 0.002151 -0.002339 -P 8.7508 5.85297 5.85297 -0.000842 -0.002098 -0.002098 -P 5.85297 8.7508 5.85297 -0.002098 -0.000842 -0.002098 -P 5.85297 5.85297 8.7508 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0.023641 0.006852 0.006852 -P 2.9251 2.9251 2.9251 0.034638 0.034638 0.034638 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.76679744 stress="-12.24964 -1.6626 -1.6626 -1.6626 -12.24964 -1.6626 -1.6626 -1.6626 -12.24964" pbc="T T T" -In 10.58624 7.04425 7.04425 0.05526 -0.061726 -0.061726 -In 7.04425 10.58624 7.04425 -0.061726 0.05526 -0.061726 -In 7.04425 7.04425 10.58624 -0.061726 -0.061726 0.05526 -In 1.40903 10.3814 7.47445 -0.057622 -0.02348 -0.070092 -In 1.40903 7.47445 10.3814 -0.057622 -0.070092 -0.02348 -In 10.3814 1.40903 7.47445 -0.02348 -0.057622 -0.070092 -In 10.3814 7.47445 1.40903 -0.02348 -0.070092 -0.057622 -In 7.47445 1.40903 10.3814 -0.070092 -0.057622 -0.02348 -In 7.47445 10.3814 1.40903 -0.070092 -0.02348 -0.057622 -In 10.2328 10.2328 4.36246 0.127227 0.127227 -0.106547 -In 10.2328 4.36246 10.2328 0.127227 -0.106547 0.127227 -In 4.36246 10.2328 10.2328 -0.106547 0.127227 0.127227 -In 7.33955 7.33955 4.34559 0.059019 0.059019 0.017312 -In 7.33955 4.34559 7.33955 0.059019 0.017312 0.059019 -In 4.34559 7.33955 7.33955 0.017312 0.059019 0.059019 -In 1.35509 1.35509 10.17672 -0.057241 -0.057241 0.077887 -In 1.35509 10.17672 1.35509 -0.057241 0.077887 -0.057241 -In 10.17672 1.35509 1.35509 0.077887 -0.057241 -0.057241 -In 1.49806 7.33083 4.37243 -0.153088 -0.09743 -0.016325 -In 1.49806 4.37243 7.33083 -0.153088 -0.016325 -0.09743 -In 7.33083 1.49806 4.37243 -0.09743 -0.153088 -0.016325 -In 4.37243 1.49806 7.33083 -0.016325 -0.153088 -0.09743 -In 7.33083 4.37243 1.49806 -0.09743 -0.016325 -0.153088 -In 4.37243 7.33083 1.49806 -0.016325 -0.09743 -0.153088 -In 10.26179 4.3604 4.3604 0.052251 -0.018343 -0.018343 -In 4.3604 10.26179 4.3604 -0.018343 0.052251 -0.018343 -In 4.3604 4.3604 10.26179 -0.018343 -0.018343 0.052251 -In 1.4704 1.4704 4.4148 -0.171422 -0.171422 -0.274686 -In 1.4704 4.4148 1.4704 -0.171422 -0.274686 -0.171422 -In 4.4148 1.4704 1.4704 -0.274686 -0.171422 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0.081476 -P 11.70438 11.70438 2.88912 0.081476 0.081476 0.298713 -P 2.91049 11.70011 5.8791 0.13946 0.010054 0.048886 -P 11.70011 2.91049 5.8791 0.010054 0.13946 0.048886 -P 2.91049 5.8791 11.70011 0.13946 0.048886 0.010054 -P 11.70011 5.8791 2.91049 0.010054 0.048886 0.13946 -P 5.8791 2.91049 11.70011 0.048886 0.13946 0.010054 -P 5.8791 11.70011 2.91049 0.048886 0.010054 0.13946 -P 2.93173 5.86153 5.86153 0.032965 -0.028492 -0.028492 -P 5.86153 2.93173 5.86153 -0.028492 0.032965 -0.028492 -P 5.86153 5.86153 2.93173 -0.028492 -0.028492 0.032965 -P 2.89099 2.89099 8.8043 0.042942 0.042942 0.139617 -P 2.89099 8.8043 2.89099 0.042942 0.139617 0.042942 -P 8.8043 2.89099 2.89099 0.139617 0.042942 0.042942 -P 2.92388 2.92388 2.92388 0.084684 0.084684 0.084684 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84285271 stress="-11.01022 -0.56463 -0.56463 -0.56463 -11.01022 -0.56463 -0.56463 -0.56463 -11.01022" pbc="T T T" -In 10.6024 7.01978 7.01978 0.003056 -0.004522 -0.004522 -In 7.01978 10.6024 7.01978 -0.004522 0.003056 -0.004522 -In 7.01978 7.01978 10.6024 -0.004522 -0.004522 0.003056 -In 1.40812 10.3817 7.44953 -0.003697 -0.00048 -0.006147 -In 1.40812 7.44953 10.3817 -0.003697 -0.006147 -0.00048 -In 10.3817 1.40812 7.44953 -0.00048 -0.003697 -0.006147 -In 10.3817 7.44953 1.40812 -0.00048 -0.006147 -0.003697 -In 7.44953 1.40812 10.3817 -0.006147 -0.003697 -0.00048 -In 7.44953 10.3817 1.40812 -0.006147 -0.00048 -0.003697 -In 10.24325 10.24325 4.34684 -0.001284 -0.001284 -0.005452 -In 10.24325 4.34684 10.24325 -0.001284 -0.005452 -0.001284 -In 4.34684 10.24325 10.24325 -0.005452 -0.001284 -0.001284 -In 7.35403 7.35403 4.34308 0.001115 0.001115 -0.003371 -In 7.35403 4.34308 7.35403 0.001115 -0.003371 0.001115 -In 4.34308 7.35403 7.35403 -0.003371 0.001115 0.001115 -In 1.36253 1.36253 10.19632 -0.001833 -0.001833 0.002947 -In 1.36253 10.19632 1.36253 -0.001833 0.002947 -0.001833 -In 10.19632 1.36253 1.36253 0.002947 -0.001833 -0.001833 -In 1.49102 7.32413 4.36663 0.003419 -0.001776 0.00909 -In 1.49102 4.36663 7.32413 0.003419 0.00909 -0.001776 -In 7.32413 1.49102 4.36663 -0.001776 0.003419 0.00909 -In 4.36663 1.49102 7.32413 0.00909 0.003419 -0.001776 -In 7.32413 4.36663 1.49102 -0.001776 0.00909 0.003419 -In 4.36663 7.32413 1.49102 0.00909 -0.001776 0.003419 -In 10.27065 4.35673 4.35673 -0.000353 0.00617 0.00617 -In 4.35673 10.27065 4.35673 0.00617 -0.000353 0.00617 -In 4.35673 4.35673 10.27065 0.00617 0.00617 -0.000353 -In 1.46096 1.46096 4.38975 0.001266 0.001266 0.000715 -In 1.46096 4.38975 1.46096 0.001266 0.000715 0.001266 -In 4.38975 1.46096 1.46096 0.000715 0.001266 0.001266 -In 4.38818 4.38818 4.38818 0.010642 0.010642 0.010642 -P 11.50608 11.50608 9.00109 -0.005441 -0.005441 -0.007663 -P 11.50608 9.00109 11.50608 -0.005441 -0.007663 -0.005441 -P 9.00109 11.50608 11.50608 -0.007663 -0.005441 -0.005441 -P 0.0635 8.86003 5.8489 -0.001632 -0.001097 -0.002662 -P 0.0635 5.8489 8.86003 -0.001632 -0.002662 -0.001097 -P 8.86003 0.0635 5.8489 -0.001097 -0.001632 -0.002662 -P 8.86003 5.8489 0.0635 -0.001097 -0.002662 -0.001632 -P 5.8489 0.0635 8.86003 -0.002662 -0.001632 -0.001097 -P 5.8489 8.86003 0.0635 -0.002662 -0.001097 -0.001632 -P 8.75981 5.83575 5.83575 0.003093 0.000939 0.000939 -P 5.83575 8.75981 5.83575 0.000939 0.003093 0.000939 -P 5.83575 5.83575 8.75981 0.000939 0.000939 0.003093 -P 2.88611 8.79652 8.79652 0.000669 -0.006307 -0.006307 -P 8.79652 2.88611 8.79652 -0.006307 0.000669 -0.006307 -P 8.79652 8.79652 2.88611 -0.006307 -0.006307 0.000669 -P 2.91133 0.00836 0.00836 -0.003559 -0.001076 -0.001076 -P 0.00836 2.91133 0.00836 -0.001076 -0.003559 -0.001076 -P 0.00836 0.00836 2.91133 -0.001076 -0.001076 -0.003559 -P 2.92025 7.0e-5 5.87225 0.001712 -0.000171 -0.001095 -P 7.0e-5 2.92025 5.87225 -0.000171 0.001712 -0.001095 -P 2.92025 5.87225 7.0e-5 0.001712 -0.001095 -0.000171 -P 7.0e-5 5.87225 2.92025 -0.000171 -0.001095 0.001712 -P 5.87225 2.92025 7.0e-5 -0.001095 0.001712 -0.000171 -P 5.87225 7.0e-5 2.92025 -0.001095 -0.000171 0.001712 -P 2.93662 5.86271 5.86271 0.007567 0.0002 0.0002 -P 5.86271 2.93662 5.86271 0.0002 0.007567 0.0002 -P 5.86271 5.86271 2.93662 0.0002 0.0002 0.007567 -P 2.89476 2.89476 8.81872 0.007846 0.007846 -0.005518 -P 2.89476 8.81872 2.89476 0.007846 -0.005518 0.007846 -P 8.81872 2.89476 2.89476 -0.005518 0.007846 0.007846 -P 2.92733 2.92733 2.92733 0.012147 0.012147 0.012147 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84300491 stress="-10.98116 -0.61451 -0.61451 -0.61451 -10.98116 -0.61451 -0.61451 -0.61451 -10.98116" pbc="T T T" -In 10.60341 7.01902 7.01902 -0.006554 -0.00728 -0.00728 -In 7.01902 10.60341 7.01902 -0.00728 -0.006554 -0.00728 -In 7.01902 7.01902 10.60341 -0.00728 -0.00728 -0.006554 -In 1.40817 10.38167 7.44832 -0.003826 0.001459 -0.00201 -In 1.40817 7.44832 10.38167 -0.003826 -0.00201 0.001459 -In 10.38167 1.40817 7.44832 0.001459 -0.003826 -0.00201 -In 10.38167 7.44832 1.40817 0.001459 -0.00201 -0.003826 -In 7.44832 1.40817 10.38167 -0.00201 -0.003826 0.001459 -In 7.44832 10.38167 1.40817 -0.00201 0.001459 -0.003826 -In 10.24287 10.24287 4.34629 0.00045 0.00045 -0.00548 -In 10.24287 4.34629 10.24287 0.00045 -0.00548 0.00045 -In 4.34629 10.24287 10.24287 -0.00548 0.00045 0.00045 -In 7.35426 7.35426 4.34284 0.000556 0.000556 -0.00439 -In 7.35426 4.34284 7.35426 0.000556 -0.00439 0.000556 -In 4.34284 7.35426 7.35426 -0.00439 0.000556 0.000556 -In 1.3632 1.3632 10.19596 -0.006073 -0.006073 0.000292 -In 1.3632 10.19596 1.3632 -0.006073 0.000292 -0.006073 -In 10.19596 1.3632 1.3632 0.000292 -0.006073 -0.006073 -In 1.49172 7.324 4.36691 0.001163 -0.003405 0.008475 -In 1.49172 4.36691 7.324 0.001163 0.008475 -0.003405 -In 7.324 1.49172 4.36691 -0.003405 0.001163 0.008475 -In 4.36691 1.49172 7.324 0.008475 0.001163 -0.003405 -In 7.324 4.36691 1.49172 -0.003405 0.008475 0.001163 -In 4.36691 7.324 1.49172 0.008475 -0.003405 0.001163 -In 10.27093 4.35696 4.35696 -0.004842 0.003978 0.003978 -In 4.35696 10.27093 4.35696 0.003978 -0.004842 0.003978 -In 4.35696 4.35696 10.27093 0.003978 0.003978 -0.004842 -In 1.46109 1.46109 4.39003 0.003747 0.003747 -0.001958 -In 1.46109 4.39003 1.46109 0.003747 -0.001958 0.003747 -In 4.39003 1.46109 1.46109 -0.001958 0.003747 0.003747 -In 4.3897 4.3897 4.3897 0.001371 0.001371 0.001371 -P 11.50636 11.50636 9.00007 -0.002624 -0.002624 -0.006132 -P 11.50636 9.00007 11.50636 -0.002624 -0.006132 -0.002624 -P 9.00007 11.50636 11.50636 -0.006132 -0.002624 -0.002624 -P 0.06397 8.85954 5.8484 -0.005918 0.002776 -0.005022 -P 0.06397 5.8484 8.85954 -0.005918 -0.005022 0.002776 -P 8.85954 0.06397 5.8484 0.002776 -0.005918 -0.005022 -P 8.85954 5.8484 0.06397 0.002776 -0.005022 -0.005918 -P 5.8484 0.06397 8.85954 -0.005022 -0.005918 0.002776 -P 5.8484 8.85954 0.06397 -0.005022 0.002776 -0.005918 -P 8.75895 5.83506 5.83506 0.013727 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4.3454 10.24267 -0.001914 -0.005869 -0.001914 -In 4.3454 10.24267 10.24267 -0.005869 -0.001914 -0.001914 -In 7.35446 7.35446 4.34226 0.001092 0.001092 0.007541 -In 7.35446 4.34226 7.35446 0.001092 0.007541 0.001092 -In 4.34226 7.35446 7.35446 0.007541 0.001092 0.001092 -In 1.36303 1.36303 10.19577 -0.002548 -0.002548 -0.004691 -In 1.36303 10.19577 1.36303 -0.002548 -0.004691 -0.002548 -In 10.19577 1.36303 1.36303 -0.004691 -0.002548 -0.002548 -In 1.49228 7.32358 4.36792 -0.00017 0.000524 -0.000163 -In 1.49228 4.36792 7.32358 -0.00017 -0.000163 0.000524 -In 7.32358 1.49228 4.36792 0.000524 -0.00017 -0.000163 -In 4.36792 1.49228 7.32358 -0.000163 -0.00017 0.000524 -In 7.32358 4.36792 1.49228 0.000524 -0.000163 -0.00017 -In 4.36792 7.32358 1.49228 -0.000163 0.000524 -0.00017 -In 10.27063 4.35749 4.35749 0.000866 0.00169 0.00169 -In 4.35749 10.27063 4.35749 0.00169 0.000866 0.00169 -In 4.35749 4.35749 10.27063 0.00169 0.00169 0.000866 -In 1.46155 1.46155 4.39002 0.003152 0.003152 -0.004733 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2.91097 0.00845 0.00845 -0.00017 0.001153 0.001153 -P 0.00845 2.91097 0.00845 0.001153 -0.00017 0.001153 -P 0.00845 0.00845 2.91097 0.001153 0.001153 -0.00017 -P 2.9214 0.00051 5.87216 -0.001228 0.002574 -0.000518 -P 0.00051 2.9214 5.87216 0.002574 -0.001228 -0.000518 -P 2.9214 5.87216 0.00051 -0.001228 -0.000518 0.002574 -P 0.00051 5.87216 2.9214 0.002574 -0.000518 -0.001228 -P 5.87216 2.9214 0.00051 -0.000518 -0.001228 0.002574 -P 5.87216 0.00051 2.9214 -0.000518 0.002574 -0.001228 -P 2.93789 5.86306 5.86306 0.003753 0.003256 0.003256 -P 5.86306 2.93789 5.86306 0.003256 0.003753 0.003256 -P 5.86306 5.86306 2.93789 0.003256 0.003256 0.003753 -P 2.89634 2.89634 8.81756 -0.000434 -0.000434 0.002348 -P 2.89634 8.81756 2.89634 -0.000434 0.002348 -0.000434 -P 8.81756 2.89634 2.89634 0.002348 -0.000434 -0.000434 -P 2.93006 2.93006 2.93006 0.001582 0.001582 0.001582 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84326377 stress="-10.94636 -0.59751 -0.59751 -0.59751 -10.94636 -0.59751 -0.59751 -0.59751 -10.94636" pbc="T T T" -In 10.60341 7.01769 7.01769 0.006383 0.002733 0.002733 -In 7.01769 10.60341 7.01769 0.002733 0.006383 0.002733 -In 7.01769 7.01769 10.60341 0.002733 0.002733 0.006383 -In 1.40779 10.3818 7.44726 0.000182 -0.002429 -0.001485 -In 1.40779 7.44726 10.3818 0.000182 -0.001485 -0.002429 -In 10.3818 1.40779 7.44726 -0.002429 0.000182 -0.001485 -In 10.3818 7.44726 1.40779 -0.002429 -0.001485 0.000182 -In 7.44726 1.40779 10.3818 -0.001485 0.000182 -0.002429 -In 7.44726 10.3818 1.40779 -0.001485 -0.002429 0.000182 -In 10.24264 10.24264 4.34531 -0.002229 -0.002229 -0.006294 -In 10.24264 4.34531 10.24264 -0.002229 -0.006294 -0.002229 -In 4.34531 10.24264 10.24264 -0.006294 -0.002229 -0.002229 -In 7.35448 7.35448 4.3422 0.001305 0.001305 0.008287 -In 7.35448 4.3422 7.35448 0.001305 0.008287 0.001305 -In 4.3422 7.35448 7.35448 0.008287 0.001305 0.001305 -In 1.36301 1.36301 10.19574 -0.002322 -0.002322 -0.005277 -In 1.36301 10.19574 1.36301 -0.002322 -0.005277 -0.002322 -In 10.19574 1.36301 1.36301 -0.005277 -0.002322 -0.002322 -In 1.49234 7.32354 4.36803 -0.000114 0.000807 -0.000682 -In 1.49234 4.36803 7.32354 -0.000114 -0.000682 0.000807 -In 7.32354 1.49234 4.36803 0.000807 -0.000114 -0.000682 -In 4.36803 1.49234 7.32354 -0.000682 -0.000114 0.000807 -In 7.32354 4.36803 1.49234 0.000807 -0.000682 -0.000114 -In 4.36803 7.32354 1.49234 -0.000682 0.000807 -0.000114 -In 10.2706 4.35755 4.35755 0.001216 0.001799 0.001799 -In 4.35755 10.2706 4.35755 0.001799 0.001216 0.001799 -In 4.35755 4.35755 10.2706 0.001799 0.001799 0.001216 -In 1.4616 1.4616 4.39002 0.003348 0.003348 -0.005011 -In 1.4616 4.39002 1.4616 0.003348 -0.005011 0.003348 -In 4.39002 1.4616 1.4616 -0.005011 0.003348 0.003348 -In 4.39092 4.39092 4.39092 0.00177 0.00177 0.00177 -P 11.50627 11.50627 8.99868 -0.001311 -0.001311 0.000397 -P 11.50627 8.99868 11.50627 -0.001311 0.000397 -0.001311 -P 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0.000699 -In 1.40769 10.3816 7.44675 -0.001466 -0.001124 -0.002146 -In 1.40769 7.44675 10.3816 -0.001466 -0.002146 -0.001124 -In 10.3816 1.40769 7.44675 -0.001124 -0.001466 -0.002146 -In 10.3816 7.44675 1.40769 -0.001124 -0.002146 -0.001466 -In 7.44675 1.40769 10.3816 -0.002146 -0.001466 -0.001124 -In 7.44675 10.3816 1.40769 -0.002146 -0.001124 -0.001466 -In 10.24235 10.24235 4.34435 2.0e-6 2.0e-6 -0.004353 -In 10.24235 4.34435 10.24235 2.0e-6 -0.004353 2.0e-6 -In 4.34435 10.24235 10.24235 -0.004353 2.0e-6 2.0e-6 -In 7.35469 7.35469 4.34282 0.004072 0.004072 0.00468 -In 7.35469 4.34282 7.35469 0.004072 0.00468 0.004072 -In 4.34282 7.35469 7.35469 0.00468 0.004072 0.004072 -In 1.36271 1.36271 10.19514 -0.00015 -0.00015 -0.002649 -In 1.36271 10.19514 1.36271 -0.00015 -0.002649 -0.00015 -In 10.19514 1.36271 1.36271 -0.002649 -0.00015 -0.00015 -In 1.49253 7.32347 4.36833 0.000298 0.002251 -0.002096 -In 1.49253 4.36833 7.32347 0.000298 -0.002096 0.002251 -In 7.32347 1.49253 4.36833 0.002251 0.000298 -0.002096 -In 4.36833 1.49253 7.32347 -0.002096 0.000298 0.002251 -In 7.32347 4.36833 1.49253 0.002251 -0.002096 0.000298 -In 4.36833 7.32347 1.49253 -0.002096 0.002251 0.000298 -In 10.27062 4.35793 4.35793 0.001262 0.001468 0.001468 -In 4.35793 10.27062 4.35793 0.001468 0.001262 0.001468 -In 4.35793 4.35793 10.27062 0.001468 0.001468 0.001262 -In 1.4621 1.4621 4.38951 0.000176 0.000176 -0.002916 -In 1.4621 4.38951 1.4621 0.000176 -0.002916 0.000176 -In 4.38951 1.4621 1.4621 -0.002916 0.000176 0.000176 -In 4.3915 4.3915 4.3915 0.002135 0.002135 0.002135 -P 11.50611 11.50611 8.99826 -0.001794 -0.001794 -0.000594 -P 11.50611 8.99826 11.50611 -0.001794 -0.000594 -0.001794 -P 8.99826 11.50611 11.50611 -0.000594 -0.001794 -0.001794 -P 0.06286 8.85938 5.84719 -0.002024 0.00114 -0.001319 -P 0.06286 5.84719 8.85938 -0.002024 -0.001319 0.00114 -P 8.85938 0.06286 5.84719 0.00114 -0.002024 -0.001319 -P 8.85938 5.84719 0.06286 0.00114 -0.001319 -0.002024 -P 5.84719 0.06286 8.85938 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0.007439 -P 0.00388 0.00388 2.91038 0.007439 0.007439 -0.019974 -P 2.91958 11.70133 5.88074 -0.019373 0.011994 -0.032772 -P 11.70133 2.91958 5.88074 0.011994 -0.019373 -0.032772 -P 2.91958 5.88074 11.70133 -0.019373 -0.032772 0.011994 -P 11.70133 5.88074 2.91958 0.011994 -0.032772 -0.019373 -P 5.88074 2.91958 11.70133 -0.032772 -0.019373 0.011994 -P 5.88074 11.70133 2.91958 -0.032772 0.011994 -0.019373 -P 2.93483 5.85937 5.85937 0.005078 0.006011 0.006011 -P 5.85937 2.93483 5.85937 0.006011 0.005078 0.006011 -P 5.85937 5.85937 2.93483 0.006011 0.006011 0.005078 -P 2.89366 2.89366 8.81548 -0.003871 -0.003871 0.005124 -P 2.89366 8.81548 2.89366 -0.003871 0.005124 -0.003871 -P 8.81548 2.89366 2.89366 0.005124 -0.003871 -0.003871 -P 2.92837 2.92837 2.92837 -0.021041 -0.021041 -0.021041 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83393997 stress="-11.77726 -0.35786 -0.35786 -0.35786 -11.77726 -0.35786 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0.004418 -In 10.19657 1.35581 1.35581 -0.023588 0.004418 0.004418 -In 1.48632 7.32352 4.37035 0.015003 0.017379 -0.018007 -In 1.48632 4.37035 7.32352 0.015003 -0.018007 0.017379 -In 7.32352 1.48632 4.37035 0.017379 0.015003 -0.018007 -In 4.37035 1.48632 7.32352 -0.018007 0.015003 0.017379 -In 7.32352 4.37035 1.48632 0.017379 -0.018007 0.015003 -In 4.37035 7.32352 1.48632 -0.018007 0.017379 0.015003 -In 10.26916 4.36051 4.36051 -0.003676 -0.026944 -0.026944 -In 4.36051 10.26916 4.36051 -0.026944 -0.003676 -0.026944 -In 4.36051 4.36051 10.26916 -0.026944 -0.026944 -0.003676 -In 1.45696 1.45696 4.38987 0.021513 0.021513 0.0167 -In 1.45696 4.38987 1.45696 0.021513 0.0167 0.021513 -In 4.38987 1.45696 1.45696 0.0167 0.021513 0.021513 -In 4.38754 4.38754 4.38754 -0.021243 -0.021243 -0.021243 -P 11.48999 11.48999 9.01359 0.049578 0.049578 -0.044828 -P 11.48999 9.01359 11.48999 0.049578 -0.044828 0.049578 -P 9.01359 11.48999 11.48999 -0.044828 0.049578 0.049578 -P 0.06453 8.86457 5.85697 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11.70226 5.87712 2.91774 0.019076 -0.018754 0.002807 -P 5.87712 2.91774 11.70226 -0.018754 0.002807 0.019076 -P 5.87712 11.70226 2.91774 -0.018754 0.019076 0.002807 -P 2.9362 5.85917 5.85917 -0.005359 0.016335 0.016335 -P 5.85917 2.9362 5.85917 0.016335 -0.005359 0.016335 -P 5.85917 5.85917 2.9362 0.016335 0.016335 -0.005359 -P 2.89283 2.89283 8.81761 0.011741 0.011741 -0.000696 -P 2.89283 8.81761 2.89283 0.011741 -0.000696 0.011741 -P 8.81761 2.89283 2.89283 -0.000696 0.011741 0.011741 -P 2.92527 2.92527 2.92527 0.011738 0.011738 0.011738 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83866371 stress="-11.49871 -0.51592 -0.51592 -0.51592 -11.49871 -0.51592 -0.51592 -0.51592 -11.49871" pbc="T T T" -In 10.59748 7.02833 7.02833 0.009443 -0.015149 -0.015149 -In 7.02833 10.59748 7.02833 -0.015149 0.009443 -0.015149 -In 7.02833 7.02833 10.59748 -0.015149 -0.015149 0.009443 -In 1.40679 10.37935 7.45677 0.000319 0.015893 -0.002205 -In 1.40679 7.45677 10.37935 0.000319 -0.002205 0.015893 -In 10.37935 1.40679 7.45677 0.015893 0.000319 -0.002205 -In 10.37935 7.45677 1.40679 0.015893 -0.002205 0.000319 -In 7.45677 1.40679 10.37935 -0.002205 0.000319 0.015893 -In 7.45677 10.37935 1.40679 -0.002205 0.015893 0.000319 -In 10.24426 10.24426 4.35059 -0.003659 -0.003659 -0.007095 -In 10.24426 4.35059 10.24426 -0.003659 -0.007095 -0.003659 -In 4.35059 10.24426 10.24426 -0.007095 -0.003659 -0.003659 -In 7.34986 7.34986 4.34632 0.013661 0.013661 -0.017683 -In 7.34986 4.34632 7.34986 0.013661 -0.017683 0.013661 -In 4.34632 7.34986 7.34986 -0.017683 0.013661 0.013661 -In 1.35752 1.35752 10.19919 0.007565 0.007565 -0.036085 -In 1.35752 10.19919 1.35752 0.007565 -0.036085 0.007565 -In 10.19919 1.35752 1.35752 -0.036085 0.007565 0.007565 -In 1.48709 7.32457 4.36891 0.013532 0.00078 -0.010688 -In 1.48709 4.36891 7.32457 0.013532 -0.010688 0.00078 -In 7.32457 1.48709 4.36891 0.00078 0.013532 -0.010688 -In 4.36891 1.48709 7.32457 -0.010688 0.013532 0.00078 -In 7.32457 4.36891 1.48709 0.00078 -0.010688 0.013532 -In 4.36891 7.32457 1.48709 -0.010688 0.00078 0.013532 -In 10.26998 4.35917 4.35917 -0.005783 -0.01583 -0.01583 -In 4.35917 10.26998 4.35917 -0.01583 -0.005783 -0.01583 -In 4.35917 4.35917 10.26998 -0.01583 -0.01583 -0.005783 -In 1.45805 1.45805 4.38946 0.014258 0.014258 0.009513 -In 1.45805 4.38946 1.45805 0.014258 0.009513 0.014258 -In 4.38946 1.45805 1.45805 0.009513 0.014258 0.014258 -In 4.38602 4.38602 4.38602 -0.001962 -0.001962 -0.001962 -P 11.49576 11.49576 9.00932 0.0278 0.0278 -0.021478 -P 11.49576 9.00932 11.49576 0.0278 -0.021478 0.0278 -P 9.00932 11.49576 11.49576 -0.021478 0.0278 0.0278 -P 0.06297 8.86286 5.85488 0.000607 -0.015104 -0.021717 -P 0.06297 5.85488 8.86286 0.000607 -0.021717 -0.015104 -P 8.86286 0.06297 5.85488 -0.015104 0.000607 -0.021717 -P 8.86286 5.85488 0.06297 -0.015104 -0.021717 0.000607 -P 5.85488 0.06297 8.86286 -0.021717 0.000607 -0.015104 -P 5.85488 8.86286 0.06297 -0.021717 -0.015104 0.000607 -P 8.76195 5.83912 5.83912 -0.01032 -0.004845 -0.004845 -P 5.83912 8.76195 5.83912 -0.004845 -0.01032 -0.004845 -P 5.83912 5.83912 8.76195 -0.004845 -0.004845 -0.01032 -P 2.89294 8.79619 8.79619 -0.006377 -0.011207 -0.011207 -P 8.79619 2.89294 8.79619 -0.011207 -0.006377 -0.011207 -P 8.79619 8.79619 2.89294 -0.011207 -0.011207 -0.006377 -P 2.90992 0.00668 0.00668 0.008933 -0.000994 -0.000994 -P 0.00668 2.90992 0.00668 -0.000994 0.008933 -0.000994 -P 0.00668 0.00668 2.90992 -0.000994 -0.000994 0.008933 -P 2.9171 11.70392 5.87429 0.01166 0.012404 1.8e-5 -P 11.70392 2.9171 5.87429 0.012404 0.01166 1.8e-5 -P 2.9171 5.87429 11.70392 0.01166 1.8e-5 0.012404 -P 11.70392 5.87429 2.9171 0.012404 1.8e-5 0.01166 -P 5.87429 2.9171 11.70392 1.8e-5 0.01166 0.012404 -P 5.87429 11.70392 2.9171 1.8e-5 0.012404 0.01166 -P 2.93647 5.86014 5.86014 -0.006289 0.012511 0.012511 -P 5.86014 2.93647 5.86014 0.012511 -0.006289 0.012511 -P 5.86014 5.86014 2.93647 0.012511 0.012511 -0.006289 -P 2.89323 2.89323 8.81851 0.005843 0.005843 0.00112 -P 2.89323 8.81851 2.89323 0.005843 0.00112 0.005843 -P 8.81851 2.89323 2.89323 0.00112 0.005843 0.005843 -P 2.92466 2.92466 2.92466 0.013157 0.013157 0.013157 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83994423 stress="-11.25657 -0.6524 -0.6524 -0.6524 -11.25657 -0.6524 -0.6524 -0.6524 -11.25657" pbc="T T T" -In 10.60059 7.02573 7.02573 -0.016228 -0.020901 -0.020901 -In 7.02573 10.60059 7.02573 -0.020901 -0.016228 -0.020901 -In 7.02573 7.02573 10.60059 -0.020901 -0.020901 -0.016228 -In 1.40661 10.38083 7.45479 0.011772 -0.001184 -0.013539 -In 1.40661 7.45479 10.38083 0.011772 -0.013539 -0.001184 -In 10.38083 1.40661 7.45479 -0.001184 0.011772 -0.013539 -In 10.38083 7.45479 1.40661 -0.001184 -0.013539 0.011772 -In 7.45479 1.40661 10.38083 -0.013539 0.011772 -0.001184 -In 7.45479 10.38083 1.40661 -0.013539 -0.001184 0.011772 -In 10.24498 10.24498 4.34942 -0.012266 -0.012266 -0.006089 -In 10.24498 4.34942 10.24498 -0.012266 -0.006089 -0.012266 -In 4.34942 10.24498 10.24498 -0.006089 -0.012266 -0.012266 -In 7.35284 7.35284 4.34439 -0.010575 -0.010575 0.00371 -In 7.35284 4.34439 7.35284 -0.010575 0.00371 -0.010575 -In 4.34439 7.35284 7.35284 0.00371 -0.010575 -0.010575 -In 1.35898 1.35898 10.20145 0.010264 0.010264 -0.046756 -In 1.35898 10.20145 1.35898 0.010264 -0.046756 0.010264 -In 10.20145 1.35898 1.35898 -0.046756 0.010264 0.010264 -In 1.48775 7.32547 4.36768 0.012238 -0.013469 -0.004371 -In 1.48775 4.36768 7.32547 0.012238 -0.004371 -0.013469 -In 7.32547 1.48775 4.36768 -0.013469 0.012238 -0.004371 -In 4.36768 1.48775 7.32547 -0.004371 0.012238 -0.013469 -In 7.32547 4.36768 1.48775 -0.013469 -0.004371 0.012238 -In 4.36768 7.32547 1.48775 -0.004371 -0.013469 0.012238 -In 10.27068 4.35803 4.35803 -0.007562 -0.0062 -0.0062 -In 4.35803 10.27068 4.35803 -0.0062 -0.007562 -0.0062 -In 4.35803 4.35803 10.27068 -0.0062 -0.0062 -0.007562 -In 1.45898 1.45898 4.38911 0.008004 0.008004 0.003238 -In 1.45898 4.38911 1.45898 0.008004 0.003238 0.008004 -In 4.38911 1.45898 1.45898 0.003238 0.008004 0.008004 -In 4.38471 4.38471 4.38471 0.014599 0.014599 0.014599 -P 11.50072 11.50072 9.00565 0.009193 0.009193 -0.001241 -P 11.50072 9.00565 11.50072 0.009193 -0.001241 0.009193 -P 9.00565 11.50072 11.50072 -0.001241 0.009193 0.009193 -P 0.06163 8.8614 5.85309 0.015792 0.003939 -0.015362 -P 0.06163 5.85309 8.8614 0.015792 -0.015362 0.003939 -P 8.8614 0.06163 5.85309 0.003939 0.015792 -0.015362 -P 8.8614 5.85309 0.06163 0.003939 -0.015362 0.015792 -P 5.85309 0.06163 8.8614 -0.015362 0.015792 0.003939 -P 5.85309 8.8614 0.06163 -0.015362 0.003939 0.015792 -P 8.7618 5.83781 5.83781 -0.003454 0.000465 0.000465 -P 5.83781 8.7618 5.83781 0.000465 -0.003454 0.000465 -P 5.83781 5.83781 8.7618 0.000465 0.000465 -0.003454 -P 2.89244 8.79628 8.79628 -0.032176 0.005409 0.005409 -P 8.79628 2.89244 8.79628 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09123718 stress="-21.88633 5.43896 1.78929 5.43896 -21.88633 1.78929 1.78929 1.78929 -18.86514" pbc="T T T" -In 9.91595 7.61143 7.38343 -0.003518 0.013502 0.008903 -In 7.61143 9.91595 7.38343 0.013502 -0.003518 0.008903 -In 7.12569 7.12569 10.40895 -0.010102 -0.010102 0.005517 -In 1.39254 10.30035 7.39377 0.001816 0.001931 0.00267 -In 1.34528 7.41981 10.27216 -0.002626 -0.001752 -0.003365 -In 10.30035 1.39254 7.39377 0.001931 0.001816 0.00267 -In 10.30192 7.44165 1.42264 0.006496 0.002783 -0.001461 -In 7.41981 1.34528 10.27216 -0.001752 -0.002626 -0.003365 -In 7.44165 10.30192 1.42264 0.002783 0.006496 -0.001461 -In 10.28051 10.28051 4.37859 0.003293 0.003293 -0.004358 -In 10.26454 4.4098 10.20925 0.004144 0.001461 -0.016855 -In 4.4098 10.26454 10.20925 0.001461 0.004144 -0.016855 -In 7.28847 7.28847 4.35867 0.006547 0.006547 0.001339 -In 7.35037 4.35685 7.30227 -0.002276 -0.006044 -0.002021 -In 4.35685 7.35037 7.30227 -0.006044 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10.40904 -0.01033 -0.01033 0.005212 -In 1.39255 10.30033 7.39377 0.001847 0.001909 0.002627 -In 1.34529 7.41977 10.27217 -0.002616 -0.001722 -0.003412 -In 10.30033 1.39255 7.39377 0.001909 0.001847 0.002627 -In 10.30194 7.44163 1.42266 0.006464 0.002901 -0.001525 -In 7.41977 1.34529 10.27217 -0.001722 -0.002616 -0.003412 -In 7.44163 10.30194 1.42266 0.002901 0.006464 -0.001525 -In 10.2805 10.2805 4.37859 0.003372 0.003372 -0.004458 -In 10.26454 4.40981 10.20925 0.004118 0.001476 -0.017061 -In 4.40981 10.26454 10.20925 0.001476 0.004118 -0.017061 -In 7.28847 7.28847 4.35866 0.006767 0.006767 0.001312 -In 7.35039 4.35687 7.30227 -0.002342 -0.006213 -0.002127 -In 4.35687 7.35039 7.30227 -0.006213 -0.002342 -0.002127 -In 1.40988 1.40988 10.20563 0.000119 0.000119 -0.001806 -In 1.42715 10.23199 1.40572 -0.000126 -0.006874 -0.004134 -In 10.23199 1.42715 1.40572 -0.006874 -0.000126 -0.004134 -In 1.41544 7.34043 4.42414 0.006731 -0.003987 0.006282 -In 1.3873 4.46124 7.35342 -0.001965 0.001068 0.000258 -In 7.34043 1.41544 4.42414 -0.003987 0.006731 0.006282 -In 4.46124 1.3873 7.35342 0.001068 -0.001965 0.000258 -In 7.32462 4.35358 1.45998 -0.000961 -0.001932 0.005713 -In 4.35358 7.32462 1.45998 -0.001932 -0.000961 0.005713 -In 10.24409 4.40699 4.40095 0.00142 -0.003639 0.0087 -In 4.40699 10.24409 4.40095 -0.003639 0.00142 0.0087 -In 4.35542 4.35542 10.24783 -0.007769 -0.007769 0.002711 -In 1.47964 1.47964 4.41898 -0.001369 -0.001369 0.002198 -In 1.46179 4.4129 1.45876 0.002292 -0.012696 -0.003868 -In 4.4129 1.46179 1.45876 -0.012696 0.002292 -0.003868 -In 4.38251 4.38251 4.4033 -0.007337 -0.007337 -0.007818 -P 11.57186 11.57186 8.95893 0.000691 0.000691 -0.001085 -P 11.56097 8.99557 11.58847 0.004338 -0.009034 -0.007938 -P 8.99557 11.56097 11.58847 -0.009034 0.004338 -0.007938 -P 11.66139 8.80737 5.90705 0.00344 0.003741 0.00179 -P 11.56089 6.02073 8.73406 -0.010214 0.006314 -0.004174 -P 8.80737 11.66139 5.90705 0.003741 0.00344 0.00179 -P 8.82743 5.86377 0.02612 0.008393 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0.006776 -P 5.85725 2.9039 5.85853 0.000773 0.0016 0.006776 -P 5.83056 5.83056 2.8941 -0.008985 -0.008985 -0.003192 -P 2.90645 2.90645 8.75246 -0.000115 -0.000115 0.0011 -P 2.90117 8.79441 2.93926 0.002256 0.003609 -0.004544 -P 8.79441 2.90117 2.93926 0.003609 0.002256 -0.004544 -P 2.93171 2.93171 2.9197 0.004508 0.004508 0.003315 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09192708 stress="-21.8695 5.40471 1.77867 5.40471 -21.8695 1.77867 1.77867 1.77867 -18.83816" pbc="T T T" -In 9.91474 7.61502 7.38361 -0.001637 0.013848 0.005666 -In 7.61502 9.91474 7.38361 0.013848 -0.001637 0.005666 -In 7.12328 7.12328 10.41305 -0.006047 -0.006047 0.011886 -In 1.39306 10.30018 7.39381 -0.000249 0.001091 0.001246 -In 1.3455 7.41809 10.27182 -0.00101 -0.005065 -0.005001 -In 10.30018 1.39306 7.39381 0.001091 -0.000249 0.001246 -In 10.30329 7.44102 1.42311 0.001697 0.003243 -0.003452 -In 7.41809 1.3455 10.27182 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10.24417 4.40203 -0.00273 0.000697 0.003945 -In 4.35494 4.35494 10.24891 -0.005355 -0.005355 -0.005818 -In 1.47851 1.47851 4.41916 0.002634 0.002634 -0.00417 -In 1.46148 4.41158 1.459 0.002385 -0.009259 -0.002584 -In 4.41158 1.46148 1.459 -0.009259 0.002385 -0.002584 -In 4.3823 4.3823 4.40289 -0.004046 -0.004046 -0.000472 -P 11.57273 11.57273 8.95804 -0.002171 -0.002171 -0.000601 -P 11.56265 8.99299 11.58812 0.000181 -0.001867 -0.005459 -P 8.99299 11.56265 11.58812 -0.001867 0.000181 -0.005459 -P 11.66253 8.80743 5.90655 -0.002709 0.006801 0.000652 -P 11.5597 6.02189 8.73224 -0.005349 0.006058 -0.002521 -P 8.80743 11.66253 5.90655 0.006801 -0.002709 0.000652 -P 8.82851 5.86288 0.02704 0.006132 -0.006989 -0.000761 -P 6.02189 11.5597 8.73224 0.006058 -0.005349 -0.002521 -P 5.86288 8.82851 0.02704 -0.006989 0.006132 -0.000761 -P 8.76501 5.8785 5.85745 0.002576 0.006579 0.008342 -P 5.8785 8.76501 5.85745 0.006579 0.002576 0.008342 -P 5.81953 5.81953 8.73085 -0.003005 -0.003005 0.008658 -P 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2.93176 2.93176 2.92054 -0.002519 -0.002519 0.002802 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09232121 stress="-21.85087 5.3634 1.7665 5.3634 -21.85087 1.7665 1.7665 1.7665 -18.80742" pbc="T T T" -In 9.91329 7.61936 7.38387 0.000974 0.013763 0.001563 -In 7.61936 9.91329 7.38387 0.013763 0.000974 0.001563 -In 7.12037 7.12037 10.41796 -0.000759 -0.000759 0.020048 -In 1.39369 10.29998 7.39386 -0.00289 5.5e-5 -0.000445 -In 1.34575 7.41603 10.27139 0.000996 -0.00908 -0.006947 -In 10.29998 1.39369 7.39386 5.5e-5 -0.00289 -0.000445 -In 10.30495 7.44028 1.42366 -0.004339 0.003697 -0.005836 -In 7.41603 1.34575 10.27139 -0.00908 0.000996 -0.006947 -In 7.44028 10.30495 1.42366 0.003697 -0.004339 -0.005836 -In 10.28122 10.28122 4.37739 0.006094 0.006094 -0.00442 -In 10.26596 4.41063 10.20413 -0.000829 -0.004424 0.007175 -In 4.41063 10.26596 10.20413 -0.004424 -0.000829 0.007175 -In 7.29005 7.29005 4.3589 0.001848 0.001848 -0.003612 -In 7.35071 4.35671 7.30176 0.00695 0.00693 0.002838 -In 4.35671 7.35071 7.30176 0.00693 0.00695 0.002838 -In 1.41018 1.41018 10.20545 0.004481 0.004481 -0.003028 -In 1.42793 10.22894 1.40501 0.005165 0.002399 -0.012623 -In 10.22894 1.42793 1.40501 0.002399 0.005165 -0.012623 -In 1.41724 7.33952 4.42433 -0.002168 -0.004545 0.000397 -In 1.38643 4.46174 7.35282 -0.004566 -0.000937 2.8e-5 -In 7.33952 1.41724 4.42433 -0.004545 -0.002168 0.000397 -In 4.46174 1.38643 7.35282 -0.000937 -0.004566 2.8e-5 -In 7.32468 4.35341 1.46218 -0.000931 -0.007589 -0.010255 -In 4.35341 7.32468 1.46218 -0.007589 -0.000931 -0.010255 -In 10.24426 4.40733 4.40335 -0.000203 -0.001584 -0.00203 -In 4.40733 10.24426 4.40335 -0.001584 -0.000203 -0.00203 -In 4.35436 4.35436 10.25023 -0.002325 -0.002325 -0.016317 -In 1.47713 1.47713 4.41938 0.007617 0.007617 -0.011981 -In 1.46109 4.40995 1.4593 0.002515 -0.004832 -0.001007 -In 4.40995 1.46109 1.4593 -0.004832 0.002515 -0.001007 -In 4.38205 4.38205 4.40239 0.000106 0.000106 0.008654 -P 11.5738 11.5738 8.95695 -0.00568 -0.00568 3.6e-5 -P 11.56472 8.98983 11.5877 -0.004904 0.006964 -0.002372 -P 8.98983 11.56472 11.5877 0.006964 -0.004904 -0.002372 -P 11.66393 8.80749 5.90594 -0.010301 0.010537 -0.000648 -P 11.55824 6.02332 8.73001 0.000648 0.005737 -0.000408 -P 8.80749 11.66393 5.90594 0.010537 -0.010301 -0.000648 -P 8.82984 5.86178 0.02817 0.003215 -0.008809 -0.005875 -P 6.02332 11.55824 8.73001 0.005737 0.000648 -0.000408 -P 5.86178 8.82984 0.02817 -0.008809 0.003215 -0.005875 -P 8.76659 5.87981 5.8582 -0.006932 0.004602 0.009708 -P 5.87981 8.76659 5.8582 0.004602 -0.006932 0.009708 -P 5.8207 5.8207 8.73165 -0.015052 -0.015052 0.005973 -P 2.90285 8.79277 8.79104 0.006855 -0.001178 -0.001726 -P 8.79277 2.90285 8.79104 -0.001178 0.006855 -0.001726 -P 8.78846 8.78846 2.94618 -0.000492 -0.000492 0.010987 -P 2.94725 0.01038 -0.01335 0.004709 -0.011366 -0.007525 -P 0.01038 2.94725 -0.01335 -0.011366 0.004709 -0.007525 -P 0.03566 0.03566 2.91447 -0.006632 -0.006632 0.00635 -P 2.92893 11.69719 5.88348 0.000288 0.003549 0.00865 -P 11.69719 2.92893 5.88348 0.003549 0.000288 0.00865 -P 2.88749 5.8894 11.67157 0.001904 0.000425 -0.001423 -P 11.69418 5.88306 2.91483 0.009936 -0.008134 0.006562 -P 5.8894 2.88749 11.67157 0.000425 0.001904 -0.001423 -P 5.88306 11.69418 2.91483 -0.008134 0.009936 0.006562 -P 2.90385 5.85738 5.85968 0.011955 -0.007513 -0.002633 -P 5.85738 2.90385 5.85968 -0.007513 0.011955 -0.002633 -P 5.83031 5.83031 2.8936 -0.000728 -0.000728 0.015573 -P 2.9063 2.9063 8.75048 0.004553 0.004553 0.013362 -P 2.90196 8.79417 2.94015 0.002871 0.00851 0.002983 -P 8.79417 2.90196 2.94015 0.00851 0.002871 0.002983 -P 2.93182 2.93182 2.92156 -0.011127 -0.011127 0.002074 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09282988 stress="-21.84816 5.41309 1.74642 5.41309 -21.84816 1.74642 1.74642 1.74642 -18.79393" pbc="T T T" 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0.003034 -0.00837 -In 1.41765 7.33898 4.42441 -0.002141 -0.001165 0.002205 -In 1.38589 4.46184 7.35265 -0.000651 0.000812 0.001365 -In 7.33898 1.41765 4.42441 -0.001165 -0.002141 0.002205 -In 4.46184 1.38589 7.35265 0.000812 -0.000651 0.001365 -In 7.32464 4.35289 1.46221 -0.001418 -0.005213 -0.006182 -In 4.35289 7.32464 1.46221 -0.005213 -0.001418 -0.006182 -In 10.2443 4.40734 4.40394 -0.000562 0.001764 0.001294 -In 4.40734 10.2443 4.40394 0.001764 -0.000562 0.001294 -In 4.3539 4.3539 10.24995 0.000562 0.000562 -0.010671 -In 1.47684 1.47684 4.41876 0.00316 0.00316 -0.006931 -In 1.46104 4.40877 1.4594 0.001351 -0.001829 -0.001929 -In 4.40877 1.46104 1.4594 -0.001829 0.001351 -0.001929 -In 4.38192 4.38192 4.40264 -0.000649 -0.000649 0.005765 -P 11.57404 11.57404 8.95636 -0.004537 -0.004537 0.003733 -P 11.56555 8.98853 11.58732 -0.005112 0.008014 -0.003741 -P 8.98853 11.56555 11.58732 0.008014 -0.005112 -0.003741 -P 11.66406 8.80817 5.90557 -0.006982 0.006823 -0.003147 -P 11.55749 6.02445 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11.67201 -0.002828 0.002974 -0.002615 -P 5.88219 11.69488 2.91531 -0.004534 0.006159 0.003681 -P 2.90457 5.85696 5.85987 0.00777 -0.003419 0.00012 -P 5.85696 2.90457 5.85987 -0.003419 0.00777 0.00012 -P 5.83019 5.83019 2.8944 0.001079 0.001079 0.008163 -P 2.90653 2.90653 8.7507 0.001428 0.001428 0.007094 -P 2.90238 8.79462 2.9406 -0.000474 0.004848 0.002201 -P 8.79462 2.90238 2.9406 0.004848 -0.000474 0.002201 -P 2.93118 2.93118 2.92225 -0.006211 -0.006211 -0.001468 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09325072 stress="-21.84754 5.4867 1.71599 5.4867 -21.84754 1.71599 1.71599 1.71599 -18.77888" pbc="T T T" -In 9.91144 7.62745 7.38447 9.9e-5 0.005508 -0.002536 -In 7.62745 9.91144 7.38447 0.005508 9.9e-5 -0.002536 -In 7.11625 7.11625 10.42781 -0.008265 -0.008265 0.004375 -In 1.39412 10.29972 7.39386 -0.002875 -0.00266 0.000163 -In 1.34625 7.41179 10.26974 0.002289 0.000956 -0.002453 -In 10.29972 1.39412 7.39386 -0.00266 -0.002875 0.000163 -In 10.30657 7.43983 1.42352 -0.005621 -0.004392 0.003838 -In 7.41179 1.34625 10.26974 0.000956 0.002289 -0.002453 -In 7.43983 10.30657 1.42352 -0.004392 -0.005621 0.003838 -In 10.28269 10.28269 4.3758 -0.000554 -0.000554 -0.002646 -In 10.26691 4.41056 10.20137 -0.003621 0.002226 0.001104 -In 4.41056 10.26691 10.20137 0.002226 -0.003621 0.001104 -In 7.29153 7.29153 4.35853 -0.004847 -0.004847 0.005055 -In 7.35203 4.35766 7.30181 -0.002953 0.011814 0.005519 -In 4.35766 7.35203 7.30181 0.011814 -0.002953 0.005519 -In 1.41111 1.41111 10.20484 -0.003319 -0.003319 -0.003697 -In 1.42932 10.22699 1.40252 -0.000192 0.007618 -0.001801 -In 10.22699 1.42932 1.40252 0.007618 -0.000192 -0.001801 -In 1.41827 7.33814 4.42454 -0.001929 0.003959 0.004948 -In 1.38506 4.46198 7.35238 0.005286 0.003571 0.003266 -In 7.33814 1.41827 4.42454 0.003959 -0.001929 0.004948 -In 4.46198 1.38506 7.35238 0.003571 0.005286 0.003266 -In 7.32458 4.35211 1.46226 -0.002114 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4.42075 10.21178 0.055911 -0.12657 0.058608 -In 4.42075 10.25488 10.21178 -0.12657 0.055911 0.058608 -In 7.29722 7.29722 4.3684 0.026665 0.026665 0.015712 -In 7.35085 4.37291 7.29253 0.072216 -0.103347 0.095634 -In 4.37291 7.35085 7.29253 -0.103347 0.072216 0.095634 -In 1.37143 1.37143 10.18412 0.075695 0.075695 0.026617 -In 1.38496 10.22855 1.39217 0.08618 -0.021343 0.005455 -In 10.22855 1.38496 1.39217 -0.021343 0.08618 0.005455 -In 1.40397 7.35443 4.43702 0.049069 0.014865 -0.101794 -In 1.3556 4.49579 7.35553 0.123399 -0.197915 0.062018 -In 7.35443 1.40397 4.43702 0.014865 0.049069 -0.101794 -In 4.49579 1.3556 7.35553 -0.197915 0.123399 0.062018 -In 7.32268 4.38792 1.45593 0.021183 -0.157798 -0.036951 -In 4.38792 7.32268 1.45593 -0.157798 0.021183 -0.036951 -In 10.23799 4.41522 4.40851 0.028972 -0.086004 -0.060634 -In 4.41522 10.23799 4.40851 -0.086004 0.028972 -0.060634 -In 4.36931 4.36931 10.25763 -0.078949 -0.078949 0.043803 -In 1.47428 1.47428 4.40041 0.053987 0.053987 0.054842 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energy=-295.09351966 stress="-21.85598 5.47426 1.70308 5.47426 -21.85598 1.70308 1.70308 1.70308 -18.78875" pbc="T T T" -In 9.91115 7.62919 7.38436 0.000488 0.003118 -0.001797 -In 7.62919 9.91115 7.38436 0.003118 0.000488 -0.001797 -In 7.11493 7.11493 10.42974 -0.007352 -0.007352 0.004795 -In 1.39396 10.29947 7.39387 -0.002982 -0.001408 0.000107 -In 1.34651 7.41119 10.26928 0.001294 0.003334 0.000256 -In 10.29947 1.39396 7.39387 -0.001408 -0.002982 0.000107 -In 10.30638 7.43941 1.4238 -0.002468 0.000104 0.001792 -In 7.41119 1.34651 10.26928 0.003334 0.001294 0.000256 -In 7.43941 10.30638 1.4238 0.000104 -0.002468 0.001792 -In 10.28289 10.28289 4.37533 0.002278 0.002278 -0.006103 -In 10.26677 4.41073 10.20101 -0.00368 0.001085 5.2e-5 -In 4.41073 10.26677 10.20101 0.001085 -0.00368 5.2e-5 -In 7.29139 7.29139 4.35887 -0.002631 -0.002631 0.001579 -In 7.35201 4.35876 7.30225 -0.002175 0.007683 0.003215 -In 4.35876 7.35201 7.30225 0.007683 -0.002175 0.003215 -In 1.41099 1.41099 10.20445 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11.56671 11.58613 0.00418 -0.004979 -0.003089 -P 11.66416 8.80958 5.90429 -0.000513 0.000949 -0.003091 -P 11.556 6.02622 8.72659 -0.000962 -0.002156 0.000957 -P 8.80958 11.66416 5.90429 0.000949 -0.000513 -0.003091 -P 8.8323 5.85834 0.02906 -0.004168 -0.000296 0.002408 -P 6.02622 11.556 8.72659 -0.002156 -0.000962 0.000957 -P 5.85834 8.8323 0.02906 -0.000296 -0.004168 0.002408 -P 8.76768 5.88306 5.86103 -0.000586 0.003609 0.000792 -P 5.88306 8.76768 5.86103 0.003609 -0.000586 0.000792 -P 5.81956 5.81956 8.73444 0.000481 0.000481 0.003097 -P 2.90295 8.79164 8.79094 0.00232 -0.000561 -0.003544 -P 8.79164 2.90295 8.79094 -0.000561 0.00232 -0.003544 -P 8.78928 8.78928 2.94567 -0.001514 -0.001514 0.003493 -P 2.94785 0.00877 -0.01594 0.001109 0.00191 -0.002408 -P 0.00877 2.94785 -0.01594 0.00191 0.001109 -0.002408 -P 0.03508 0.03508 2.91097 0.002319 0.002319 -0.003735 -P 2.92804 11.69788 5.88453 0.000794 0.000269 0.000372 -P 11.69788 2.92804 5.88453 0.000269 0.000794 0.000372 -P 2.88712 5.88748 11.6725 0.002106 -0.002346 -0.00357 -P 11.69625 5.88059 2.9162 -0.000288 0.002384 -0.000146 -P 5.88748 2.88712 11.6725 -0.002346 0.002106 -0.00357 -P 5.88059 11.69625 2.9162 0.002384 -0.000288 -0.000146 -P 2.90606 5.85638 5.86057 0.001364 0.005306 0.00369 -P 5.85638 2.90606 5.86057 0.005306 0.001364 0.00369 -P 5.83027 5.83027 2.8957 0.000562 0.000562 -0.003039 -P 2.9067 2.9067 8.75093 -0.001306 -0.001306 -0.001039 -P 2.90273 8.79543 2.94155 -0.002703 0.000223 0.000278 -P 8.79543 2.90273 2.94155 0.000223 -0.002703 0.000278 -P 2.93004 2.93004 2.92303 0.001015 0.001015 -0.003954 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09371059 stress="-21.86641 5.46392 1.68423 5.46392 -21.86641 1.68423 1.68423 1.68423 -18.80032" pbc="T T T" -In 9.91075 7.6316 7.38421 0.001306 -0.00186 -0.000642 -In 7.6316 9.91075 7.38421 -0.00186 0.001306 -0.000642 -In 7.1131 7.1131 10.43241 -0.004899 -0.004899 0.004019 -In 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4.40274 10.25065 4.39749 0.010479 -0.025999 0.02995 -In 4.34784 4.34784 10.24519 0.049377 0.049377 0.05439 -In 1.48436 1.48436 4.42492 0.008671 0.008671 -0.050388 -In 1.45821 4.4195 1.44728 0.04954 -0.022125 0.034801 -In 4.4195 1.45821 1.44728 -0.022125 0.04954 0.034801 -In 4.37581 4.37581 4.40799 0.014609 0.014609 0.001347 -P 11.54565 11.54565 8.98906 0.037678 0.037678 -0.044398 -P 11.52813 9.03013 11.56757 0.049478 -0.044442 0.027697 -P 9.03013 11.52813 11.56757 -0.044442 0.049478 0.027697 -P 11.65928 8.80184 5.92018 -0.01605 0.031894 -0.0101 -P 11.56095 6.01859 8.74584 -0.033804 0.055463 -0.041949 -P 8.80184 11.65928 5.92018 0.031894 -0.01605 -0.0101 -P 8.82562 5.87024 0.01726 0.029712 -0.002732 0.023115 -P 6.01859 11.56095 8.74584 0.055463 -0.033804 -0.041949 -P 5.87024 8.82562 0.01726 -0.002732 0.029712 0.023115 -P 8.77479 5.87741 5.86447 -0.028357 -0.00378 -0.001272 -P 5.87741 8.77479 5.86447 -0.00378 -0.028357 -0.001272 -P 5.81402 5.81402 8.73206 0.05578 0.05578 0.032905 -P 2.90091 8.80419 8.79216 -0.000919 -0.033255 -0.040162 -P 8.80419 2.90091 8.79216 -0.033255 -0.000919 -0.040162 -P 8.78443 8.78443 2.94759 0.032842 0.032842 -0.001869 -P 2.94473 0.01436 -0.01468 -0.009582 -0.034087 -0.017119 -P 0.01436 2.94473 -0.01468 -0.034087 -0.009582 -0.017119 -P 0.03586 0.03586 2.92588 0.00358 0.00358 -0.011298 -P 2.92979 11.69987 5.89242 -0.013908 -0.002982 -0.018553 -P 11.69987 2.92979 5.89242 -0.002982 -0.013908 -0.018553 -P 2.87808 5.90117 11.65534 0.024847 -0.000763 0.030891 -P 11.69562 5.88697 2.91173 -0.006336 -0.006719 -0.019325 -P 5.90117 2.87808 11.65534 -0.000763 0.024847 0.030891 -P 5.88697 11.69562 2.91173 -0.006719 -0.006336 -0.019325 -P 2.89515 5.85992 5.8666 0.036007 -0.041797 -0.053963 -P 5.85992 2.89515 5.8666 -0.041797 0.036007 -0.053963 -P 5.82462 5.82462 2.89109 0.028568 0.028568 0.048548 -P 2.90341 2.90341 8.75607 -0.024329 -0.024329 -0.043366 -P 2.89747 8.79865 2.93217 -0.002672 -0.014642 0.016176 -P 8.79865 2.89747 2.93217 -0.014642 -0.002672 0.016176 -P 2.93392 2.93392 2.90883 -0.021213 -0.021213 0.017545 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08370898 stress="-22.84584 5.57296 1.94762 5.57296 -22.84584 1.94762 1.94762 1.94762 -19.98311" pbc="T T T" -In 9.91408 7.61002 7.40229 -0.003298 -0.003837 -0.028022 -In 7.61002 9.91408 7.40229 -0.003837 -0.003298 -0.028022 -In 7.14681 7.14681 10.37888 -0.022093 -0.022093 0.045242 -In 1.38601 10.30956 7.40026 0.008305 -0.020451 -0.006882 -In 1.33415 7.4368 10.27126 0.016263 -0.008878 0.000624 -In 10.30956 1.38601 7.40026 -0.020451 0.008305 -0.006882 -In 10.30735 7.4449 1.41458 -0.031632 0.015018 0.020821 -In 7.4368 1.33415 10.27126 -0.008878 0.016263 0.000624 -In 7.4449 10.30735 1.41458 0.015018 -0.031632 0.020821 -In 10.28175 10.28175 4.38502 -0.023244 -0.023244 -0.017744 -In 10.26528 4.40751 10.2129 -0.002892 0.006764 -0.012188 -In 4.40751 10.26528 10.2129 0.006764 -0.002892 -0.012188 -In 7.28442 7.28442 4.36601 0.011923 0.011923 -0.027328 -In 7.34955 4.35312 7.30419 -0.001654 0.0107 -0.002052 -In 4.35312 7.34955 7.30419 0.0107 -0.001654 -0.002052 -In 1.4049 1.4049 10.1984 -0.0047 -0.0047 0.018927 -In 1.42073 10.23585 1.39844 -0.001445 -0.0128 0.014734 -In 10.23585 1.42073 1.39844 -0.0128 -0.001445 0.014734 -In 1.41394 7.34005 4.42549 0.007365 0.01659 0.007001 -In 1.38513 4.46249 7.36197 0.010013 0.001382 -0.015345 -In 7.34005 1.41394 4.42549 0.01659 0.007365 0.007001 -In 4.46249 1.38513 7.36197 0.001382 0.010013 -0.015345 -In 7.323 4.35123 1.45275 0.003883 0.016892 0.018599 -In 4.35123 7.323 1.45275 0.016892 0.003883 0.018599 -In 10.25057 4.40306 4.39946 -0.027757 0.007181 0.014166 -In 4.40306 10.25057 4.39946 0.007181 -0.027757 0.014166 -In 4.35041 4.35041 10.24675 0.01581 0.01581 0.01849 -In 1.48546 1.48546 4.42236 -0.005788 -0.005788 -0.012076 -In 1.46251 4.41705 1.45048 0.013183 -0.015144 0.014645 -In 4.41705 1.46251 1.45048 -0.015144 0.013183 0.014645 -In 4.37705 4.37705 4.4075 0.003545 0.003545 -0.022738 -P 11.55692 11.55692 8.97826 0.010619 0.010619 -0.021065 -P 11.54053 9.0191 11.57342 0.023341 -0.026706 0.02201 -P 9.0191 11.54053 11.57342 -0.026706 0.023341 0.02201 -P 11.65984 8.80426 5.91811 -0.00887 0.017976 -0.020357 -P 11.56375 6.01968 8.74151 -0.037083 0.012902 -0.004849 -P 8.80426 11.65984 5.91811 0.017976 -0.00887 -0.020357 -P 8.82666 5.86777 0.02 -0.001982 0.004767 0.005388 -P 6.01968 11.56375 8.74151 0.012902 -0.037083 -0.004849 -P 5.86777 8.82666 0.02 0.004767 -0.001982 0.005388 -P 8.76962 5.87584 5.86303 -0.002163 0.006168 -0.009159 -P 5.87584 8.76962 5.86303 0.006168 -0.002163 -0.009159 -P 5.81632 5.81632 8.7339 0.007103 0.007103 -0.023534 -P 2.90141 8.79987 8.79044 0.001869 -0.002369 -0.001156 -P 8.79987 2.90141 8.79044 -0.002369 0.001869 -0.001156 -P 8.7855 8.7855 2.94873 0.016 0.016 0.004728 -P 2.94487 0.014 -0.01507 0.003981 -0.006589 0.003589 -P 0.014 2.94487 -0.01507 -0.006589 0.003981 0.003589 -P 0.03868 0.03868 2.92401 -0.013024 -0.013024 0.001282 -P 2.92947 11.70125 5.89168 -0.01084 -0.012187 -0.023204 -P 11.70125 2.92947 5.89168 -0.012187 -0.01084 -0.023204 -P 2.88081 5.89898 11.65772 0.012315 -0.02117 0.019891 -P 11.69612 5.88568 2.91053 -0.00968 -0.003316 -0.003804 -P 5.89898 2.88081 11.65772 -0.02117 0.012315 0.019891 -P 5.88568 11.69612 2.91053 -0.003316 -0.00968 -0.003804 -P 2.89848 5.85545 5.8629 0.021558 0.00154 -0.008535 -P 5.85545 2.89848 5.8629 0.00154 0.021558 -0.008535 -P 5.82499 5.82499 2.8924 0.011292 0.011292 0.015822 -P 2.90168 2.90168 8.75412 0.011836 0.011836 -0.010567 -P 2.89758 8.79691 2.93418 0.004042 -0.000825 0.001305 -P 8.79691 2.89758 2.93418 -0.000825 0.004042 0.001305 -P 2.93191 2.93191 2.9113 0.010293 0.010293 0.016119 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08428316 stress="-22.58793 5.4522 1.93927 5.4522 -22.58793 1.93927 1.93927 1.93927 -19.75079" pbc="T T T" -In 9.9179 7.60614 7.40021 -0.018483 0.010306 -0.0325 -In 7.60614 9.9179 7.40021 0.010306 -0.018483 -0.0325 -In 7.14138 7.14138 10.38065 0.007171 0.007171 0.079737 -In 1.38743 10.30823 7.3997 0.01056 -0.019723 -0.011452 -In 1.33573 7.43345 10.27182 0.019442 -0.00232 -0.00461 -In 10.30823 1.38743 7.3997 -0.019723 0.01056 -0.011452 -In 10.30563 7.44512 1.41557 -0.020341 0.00808 0.017953 -In 7.43345 1.33573 10.27182 -0.00232 0.019442 -0.00461 -In 7.44512 10.30563 1.41557 0.00808 -0.020341 0.017953 -In 10.28202 10.28202 4.38331 -0.017813 -0.017813 -0.010557 -In 10.26639 4.40717 10.2136 -0.012444 0.012065 -0.029722 -In 4.40717 10.26639 10.2136 0.012065 -0.012444 -0.029722 -In 7.28337 7.28337 4.36438 0.023213 0.023213 -0.017642 -In 7.35024 4.35346 7.30507 -0.018598 0.004148 -0.012831 -In 4.35346 7.35024 7.30507 0.004148 -0.018598 -0.012831 -In 1.40589 1.40589 10.20046 -0.000742 -0.000742 0.012359 -In 1.42136 10.23781 1.39904 0.007325 -0.029292 0.018773 -In 10.23781 1.42136 1.39904 -0.029292 0.007325 0.018773 -In 1.4145 7.33957 4.42581 0.004044 0.014166 0.0053 -In 1.38522 4.46232 7.36137 0.016861 -0.001133 -0.019013 -In 7.33957 1.4145 4.42581 0.014166 0.004044 0.0053 -In 4.46232 1.38522 7.36137 -0.001133 0.016861 -0.019013 -In 7.32125 4.35045 1.45262 0.022814 0.020345 0.028966 -In 4.35045 7.32125 1.45262 0.020345 0.022814 0.028966 -In 10.25054 4.4032 4.40031 -0.02828 0.005673 0.007351 -In 4.4032 10.25054 4.40031 0.005673 -0.02828 0.007351 -In 4.35152 4.35152 10.24743 0.001489 0.001489 0.003361 -In 1.48593 1.48593 4.42125 -0.012101 -0.012101 0.004474 -In 1.46438 4.41599 1.45187 -0.002477 -0.012073 0.005946 -In 4.41599 1.46438 1.45187 -0.012073 -0.002477 0.005946 -In 4.37758 4.37758 4.40729 -0.001183 -0.001183 -0.033491 -P 11.56182 11.56182 8.97357 -0.000942 -0.000942 -0.011314 -P 11.54592 9.01431 11.57596 0.011833 -0.019021 0.019922 -P 9.01431 11.54592 11.57596 -0.019021 0.011833 0.019922 -P 11.66008 8.80531 5.91721 -0.006008 0.012059 -0.024569 -P 11.56497 6.02016 8.73964 -0.038278 -0.005492 0.01152 -P 8.80531 11.66008 5.91721 0.012059 -0.006008 -0.024569 -P 8.82711 5.86669 0.0212 -0.015878 0.008017 -0.002356 -P 6.02016 11.56497 8.73964 -0.005492 -0.038278 0.01152 -P 5.86669 8.82711 0.0212 0.008017 -0.015878 -0.002356 -P 8.76738 5.87516 5.8624 0.009072 0.010807 -0.012274 -P 5.87516 8.76738 5.8624 0.010807 0.009072 -0.012274 -P 5.81731 5.81731 8.7347 -0.014508 -0.014508 -0.049326 -P 2.90163 8.79799 8.78969 0.002803 0.01105 0.015824 -P 8.79799 2.90163 8.78969 0.01105 0.002803 0.015824 -P 8.78597 8.78597 2.94922 0.008612 0.008612 0.007669 -P 2.94493 0.01385 -0.01524 0.009763 0.005371 0.012569 -P 0.01385 2.94493 -0.01524 0.005371 0.009763 0.012569 -P 0.03991 0.03991 2.9232 -0.020273 -0.020273 0.00677 -P 2.92933 11.70186 5.89136 -0.00947 -0.016332 -0.025204 -P 11.70186 2.92933 5.89136 -0.016332 -0.00947 -0.025204 -P 2.882 5.89802 11.65876 0.00682 -0.03019 0.014974 -P 11.69634 5.88512 2.91001 -0.011226 -0.001837 0.002989 -P 5.89802 2.882 11.65876 -0.03019 0.00682 0.014974 -P 5.88512 11.69634 2.91001 -0.001837 -0.011226 0.002989 -P 2.89993 5.85351 5.86129 0.014855 0.020499 0.011294 -P 5.85351 2.89993 5.86129 0.020499 0.014855 0.011294 -P 5.82516 5.82516 2.89297 0.00366 0.00366 0.001388 -P 2.90093 2.90093 8.75327 0.027285 0.027285 0.003467 -P 2.89763 8.79615 2.93506 0.006985 0.005177 -0.005003 -P 8.79615 2.89763 2.93506 0.005177 0.006985 -0.005003 -P 2.93104 2.93104 2.91238 0.024084 0.024084 0.015408 diff --git a/examples/PACKAGES/pod/InP/XYZ/vP.xyz b/examples/PACKAGES/pod/InP/XYZ/vP.xyz deleted file mode 100644 index 886820c87b..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/vP.xyz +++ /dev/null @@ -1,2170 +0,0 @@ -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51862252 stress="-11.45912 -0.09834 -0.09834 -0.09834 -11.45912 -0.09834 -0.09834 -0.09834 -11.45912" pbc="T T T" -In 10.04183 10.04183 10.04183 0.04105 0.04105 0.04105 -In 10.10104 7.47632 7.47632 0.039827 -0.034437 -0.034437 -In 7.47632 10.10104 7.47632 -0.034437 0.039827 -0.034437 -In 7.47632 7.47632 10.10104 -0.034437 -0.034437 0.039827 -In 13.15807 10.24891 7.31198 0.00472 -0.008807 0.001256 -In 13.15807 7.31198 10.24891 0.00472 0.001256 -0.008807 -In 10.24891 13.15807 7.31198 -0.008807 0.00472 0.001256 -In 10.24891 7.31198 13.15807 -0.008807 0.001256 0.00472 -In 7.31198 13.15807 10.24891 0.001256 0.00472 -0.008807 -In 7.31198 10.24891 13.15807 0.001256 -0.008807 0.00472 -In 10.24668 10.24668 4.39645 -0.002996 -0.002996 -0.005729 -In 10.24668 4.39645 10.24668 -0.002996 -0.005729 -0.002996 -In 4.39645 10.24668 10.24668 -0.005729 -0.002996 -0.002996 -In 7.31657 7.31657 4.40379 0.002942 0.002942 -0.006923 -In 7.31657 4.40379 7.31657 0.002942 -0.006923 0.002942 -In 4.40379 7.31657 7.31657 -0.006923 0.002942 0.002942 -In 13.12312 13.12312 10.23697 0.004826 0.004826 -0.006844 -In 13.12312 10.23697 13.12312 0.004826 -0.006844 0.004826 -In 10.23697 13.12312 13.12312 -0.006844 0.004826 0.004826 -In 13.13821 7.31463 4.42024 0.000199 0.010793 -0.000252 -In 13.13821 4.42024 7.31463 0.000199 -0.000252 0.010793 -In 7.31463 13.13821 4.42024 0.010793 0.000199 -0.000252 -In 4.42024 13.13821 7.31463 -0.000252 0.000199 0.010793 -In 7.31463 4.42024 13.13821 0.010793 -0.000252 0.000199 -In 4.42024 7.31463 13.13821 -0.000252 0.010793 0.000199 -In 10.24391 4.42578 4.42578 -0.009896 -0.002106 -0.002106 -In 4.42578 10.24391 4.42578 -0.002106 -0.009896 -0.002106 -In 4.42578 4.42578 10.24391 -0.002106 -0.002106 -0.009896 -In 16.0913 10.23518 10.23518 0.00467 -0.001016 -0.001016 -In 10.23518 16.0913 10.23518 -0.001016 0.00467 -0.001016 -In 10.23518 10.23518 16.0913 -0.001016 -0.001016 0.00467 -In 16.09331 7.32162 7.32162 0.001949 -0.002177 -0.002177 -In 13.1702 13.1702 4.3879 9.8e-5 9.8e-5 -0.001612 -In 13.1702 4.3879 13.1702 9.8e-5 -0.001612 9.8e-5 -In 7.32162 16.09331 7.32162 -0.002177 0.001949 -0.002177 -In 7.32162 7.32162 16.09331 -0.002177 -0.002177 0.001949 -In 4.3879 13.1702 13.1702 -0.001612 9.8e-5 9.8e-5 -In 10.23798 7.3212 1.46359 -0.000198 -3.9e-5 -0.000639 -In 7.3212 10.23798 1.46359 -3.9e-5 -0.000198 -0.000639 -In 10.23798 1.46359 7.3212 -0.000198 -0.000639 -3.9e-5 -In 7.3212 1.46359 10.23798 -3.9e-5 -0.000639 -0.000198 -In 1.46359 10.23798 7.3212 -0.000639 -0.000198 -3.9e-5 -In 1.46359 7.3212 10.23798 -0.000639 -3.9e-5 -0.000198 -In 4.39172 4.39172 4.39172 -0.002297 -0.002297 -0.002297 -In 16.09252 13.16747 7.31818 0.003062 -9.6e-5 -0.001008 -In 13.16747 16.09252 7.31818 -9.6e-5 0.003062 -0.001008 -In 16.09252 7.31818 13.16747 0.003062 -0.001008 -9.6e-5 -In 13.16747 7.31818 16.09252 -9.6e-5 -0.001008 0.003062 -In 7.31818 16.09252 13.16747 -0.001008 0.003062 -9.6e-5 -In 7.31818 13.16747 16.09252 -0.001008 -9.6e-5 0.003062 -In 16.09301 10.24 4.39155 0.001501 -0.00159 -0.002438 -In 16.09301 4.39155 10.24 0.001501 -0.002438 -0.00159 -In 10.24 16.09301 4.39155 -0.00159 0.001501 -0.002438 -In 10.24 4.39155 16.09301 -0.00159 -0.002438 0.001501 -In 4.39155 16.09301 10.24 -0.002438 0.001501 -0.00159 -In 4.39155 10.24 16.09301 -0.002438 -0.00159 0.001501 -In 13.16629 10.23973 1.46346 0.002214 -0.00035 0.000733 -In 10.23973 13.16629 1.46346 -0.00035 0.002214 0.000733 -In 13.16629 1.46346 10.23973 0.002214 0.000733 -0.00035 -In 10.23973 1.46346 13.16629 -0.00035 0.000733 0.002214 -In 1.46346 13.16629 10.23973 0.000733 0.002214 -0.00035 -In 1.46346 10.23973 13.16629 0.000733 -0.00035 0.002214 -In 7.31967 4.39373 1.46788 -0.000698 -0.001972 -0.00262 -In 7.31967 1.46788 4.39373 -0.000698 -0.00262 -0.001972 -In 4.39373 7.31967 1.46788 -0.001972 -0.000698 -0.00262 -In 4.39373 1.46788 7.31967 -0.001972 -0.00262 -0.000698 -In 1.46788 7.31967 4.39373 -0.00262 -0.000698 -0.001972 -In 1.46788 4.39373 7.31967 -0.00262 -0.001972 -0.000698 -In 16.08686 13.16149 13.16149 0.003323 0.003214 0.003214 -In 13.16149 16.08686 13.16149 0.003214 0.003323 0.003214 -In 13.16149 13.16149 16.08686 0.003214 0.003214 0.003323 -In 16.09446 4.39275 4.39275 -0.000285 -0.000529 -0.000529 -In 4.39275 16.09446 4.39275 -0.000529 -0.000285 -0.000529 -In 4.39275 4.39275 16.09446 -0.000529 -0.000529 -0.000285 -In 13.16582 4.39168 1.46493 0.001456 -0.000228 -1.6e-5 -In 13.16582 1.46493 4.39168 0.001456 -1.6e-5 -0.000228 -In 4.39168 13.16582 1.46493 -0.000228 0.001456 -1.6e-5 -In 1.46493 13.16582 4.39168 -1.6e-5 0.001456 -0.000228 -In 4.39168 1.46493 13.16582 -0.000228 -1.6e-5 0.001456 -In 1.46493 4.39168 13.16582 -1.6e-5 -0.000228 0.001456 -In 16.0823 16.0823 10.23683 0.003684 0.003684 -0.000892 -In 16.0823 10.23683 16.0823 0.003684 -0.000892 0.003684 -In 10.23683 16.0823 16.0823 -0.000892 0.003684 0.003684 -In 16.08939 7.31991 1.47035 -0.001423 0.002442 0.000862 -In 16.08939 1.47035 7.31991 -0.001423 0.000862 0.002442 -In 7.31991 16.08939 1.47035 0.002442 -0.001423 0.000862 -In 1.47035 16.08939 7.31991 0.000862 -0.001423 0.002442 -In 7.31991 1.47035 16.08939 0.002442 0.000862 -0.001423 -In 1.47035 7.31991 16.08939 0.000862 0.002442 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8.78006 2.93327 8.78006 -0.001249 0.00342 -0.001249 -P 2.93327 8.78006 8.78006 0.00342 -0.001249 -0.001249 -P 14.62098 11.69526 11.69526 0.002575 0.000877 0.000877 -P 11.69526 14.62098 11.69526 0.000877 0.002575 0.000877 -P 11.69526 11.69526 14.62098 0.000877 0.000877 0.002575 -P 14.63038 11.70578 5.8528 -0.006611 -0.002545 0.003837 -P 11.70578 14.63038 5.8528 -0.002545 -0.006611 0.003837 -P 14.63038 5.8528 11.70578 -0.006611 0.003837 -0.002545 -P 11.70578 5.8528 14.63038 -0.002545 0.003837 -0.006611 -P 5.8528 14.63038 11.70578 0.003837 -0.006611 -0.002545 -P 5.8528 11.70578 14.63038 0.003837 -0.002545 -0.006611 -P 14.6279 5.85841 5.85841 0.001376 6.2e-5 6.2e-5 -P 11.70591 11.70591 2.92678 -0.002949 -0.002949 0.00453 -P 11.70591 2.92678 11.70591 -0.002949 0.00453 -0.002949 -P 5.85841 14.6279 5.85841 6.2e-5 0.001376 6.2e-5 -P 5.85841 5.85841 14.6279 6.2e-5 6.2e-5 0.001376 -P 2.92678 11.70591 11.70591 0.00453 -0.002949 -0.002949 -P 11.70003 5.85866 2.93066 -0.001107 0.000178 -0.001289 -P 11.70003 2.93066 5.85866 -0.001107 -0.001289 0.000178 -P 5.85866 11.70003 2.93066 0.000178 -0.001107 -0.001289 -P 2.93066 11.70003 5.85866 -0.001289 -0.001107 0.000178 -P 5.85866 2.93066 11.70003 0.000178 -0.001289 -0.001107 -P 2.93066 5.85866 11.70003 -0.001289 0.000178 -0.001107 -P 5.85714 5.85714 2.93276 9.4e-5 9.4e-5 0.002299 -P 5.85714 2.93276 5.85714 9.4e-5 0.002299 9.4e-5 -P 2.93276 5.85714 5.85714 0.002299 9.4e-5 9.4e-5 -P 14.60545 14.60545 8.78318 -0.001118 -0.001118 0.004739 -P 14.60545 8.78318 14.60545 -0.001118 0.004739 -0.001118 -P 8.78318 14.60545 14.60545 0.004739 -0.001118 -0.001118 -P 14.61334 8.7759 2.94434 -2.1e-5 -0.003593 -0.00159 -P 14.61334 2.94434 8.7759 -2.1e-5 -0.00159 -0.003593 -P 8.7759 14.61334 2.94434 -0.003593 -2.1e-5 -0.00159 -P 8.7759 2.94434 14.61334 -0.003593 -0.00159 -2.1e-5 -P 2.94434 14.61334 8.7759 -0.00159 -2.1e-5 -0.003593 -P 2.94434 8.7759 14.61334 -0.00159 -0.003593 -2.1e-5 -P 8.78484 2.9475 2.9475 0.004212 0.001371 0.001371 -P 2.9475 8.78484 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0.004867 0.000337 -In 4.39388 10.24517 10.24517 0.004867 0.000337 0.000337 -In 7.31671 7.31671 4.40019 -0.00328 -0.00328 0.001333 -In 7.31671 4.40019 7.31671 -0.00328 0.001333 -0.00328 -In 4.40019 7.31671 7.31671 0.001333 -0.00328 -0.00328 -In 13.12813 13.12813 10.23685 0.001704 0.001704 0.003427 -In 13.12813 10.23685 13.12813 0.001704 0.003427 0.001704 -In 10.23685 13.12813 13.12813 0.003427 0.001704 0.001704 -In 13.14101 7.3159 4.41699 0.001056 -0.002325 -0.001564 -In 13.14101 4.41699 7.3159 0.001056 -0.001564 -0.002325 -In 7.3159 13.14101 4.41699 -0.002325 0.001056 -0.001564 -In 4.41699 13.14101 7.3159 -0.001564 0.001056 -0.002325 -In 7.3159 4.41699 13.14101 -0.002325 -0.001564 0.001056 -In 4.41699 7.3159 13.14101 -0.001564 -0.002325 0.001056 -In 10.24174 4.42295 4.42295 0.001511 -0.001601 -0.001601 -In 4.42295 10.24174 4.42295 -0.001601 0.001511 -0.001601 -In 4.42295 4.42295 10.24174 -0.001601 -0.001601 0.001511 -In 16.09285 10.23638 10.23638 0.002099 0.00116 0.00116 -In 10.23638 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stress="-11.32354 -0.10922 -0.10922 -0.10922 -11.32354 -0.10922 -0.10922 -0.10922 -11.32354" pbc="T T T" -In 10.05305 10.05305 10.05305 0.011589 0.011589 0.011589 -In 10.1116 7.46691 7.46691 0.002201 -0.009127 -0.009127 -In 7.46691 10.1116 7.46691 -0.009127 0.002201 -0.009127 -In 7.46691 7.46691 10.1116 -0.009127 -0.009127 0.002201 -In 13.15899 10.24678 7.31252 -0.004022 0.00423 0.004148 -In 13.15899 7.31252 10.24678 -0.004022 0.004148 0.00423 -In 10.24678 13.15899 7.31252 0.00423 -0.004022 0.004148 -In 10.24678 7.31252 13.15899 0.00423 0.004148 -0.004022 -In 7.31252 13.15899 10.24678 0.004148 -0.004022 0.00423 -In 7.31252 10.24678 13.15899 0.004148 0.00423 -0.004022 -In 10.24581 10.24581 4.3955 -0.001385 -0.001385 0.008621 -In 10.24581 4.3955 10.24581 -0.001385 0.008621 -0.001385 -In 4.3955 10.24581 10.24581 0.008621 -0.001385 -0.001385 -In 7.31722 7.31722 4.40228 -0.003319 -0.003319 0.004467 -In 7.31722 4.40228 7.31722 -0.003319 0.004467 -0.003319 -In 4.40228 7.31722 7.31722 0.004467 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13.17015 4.38763 13.17015 -0.001841 0.00346 -0.001841 -In 7.32114 16.09364 7.32114 4.3e-5 -0.003016 4.3e-5 -In 7.32114 7.32114 16.09364 4.3e-5 4.3e-5 -0.003016 -In 4.38763 13.17015 13.17015 0.00346 -0.001841 -0.001841 -In 10.23797 7.32113 1.46346 0.001604 -0.002498 0.000956 -In 7.32113 10.23797 1.46346 -0.002498 0.001604 0.000956 -In 10.23797 1.46346 7.32113 0.001604 0.000956 -0.002498 -In 7.32113 1.46346 10.23797 -0.002498 0.000956 0.001604 -In 1.46346 10.23797 7.32113 0.000956 0.001604 -0.002498 -In 1.46346 7.32113 10.23797 0.000956 -0.002498 0.001604 -In 4.3912 4.3912 4.3912 0.001527 0.001527 0.001527 -In 16.09301 13.16737 7.318 -0.006387 -0.002009 0.000969 -In 13.16737 16.09301 7.318 -0.002009 -0.006387 0.000969 -In 16.09301 7.318 13.16737 -0.006387 0.000969 -0.002009 -In 13.16737 7.318 16.09301 -0.002009 0.000969 -0.006387 -In 7.318 16.09301 13.16737 0.000969 -0.006387 -0.002009 -In 7.318 13.16737 16.09301 0.000969 -0.002009 -0.006387 -In 16.09315 10.23969 4.3911 -0.00482 0.002725 0.004009 -In 16.09315 4.3911 10.23969 -0.00482 0.004009 0.002725 -In 10.23969 16.09315 4.3911 0.002725 -0.00482 0.004009 -In 10.23969 4.3911 16.09315 0.002725 0.004009 -0.00482 -In 4.3911 16.09315 10.23969 0.004009 -0.00482 0.002725 -In 4.3911 10.23969 16.09315 0.004009 0.002725 -0.00482 -In 13.16667 10.23962 1.46371 -0.004315 0.000176 0.001274 -In 10.23962 13.16667 1.46371 0.000176 -0.004315 0.001274 -In 13.16667 1.46371 10.23962 -0.004315 0.001274 0.000176 -In 10.23962 1.46371 13.16667 0.000176 0.001274 -0.004315 -In 1.46371 13.16667 10.23962 0.001274 -0.004315 0.000176 -In 1.46371 10.23962 13.16667 0.001274 0.000176 -0.004315 -In 7.31951 4.39327 1.46735 -0.00029 0.000892 0.002929 -In 7.31951 1.46735 4.39327 -0.00029 0.002929 0.000892 -In 4.39327 7.31951 1.46735 0.000892 -0.00029 0.002929 -In 4.39327 1.46735 7.31951 0.000892 0.002929 -0.00029 -In 1.46735 7.31951 4.39327 0.002929 -0.00029 0.000892 -In 1.46735 4.39327 7.31951 0.002929 0.000892 -0.00029 -In 16.08769 13.1622 13.1622 -8.8e-5 -0.002456 -0.002456 -In 13.1622 16.08769 13.1622 -0.002456 -8.8e-5 -0.002456 -In 13.1622 13.1622 16.08769 -0.002456 -0.002456 -8.8e-5 -In 16.09432 4.39266 4.39266 -0.001519 0.001012 0.001012 -In 4.39266 16.09432 4.39266 0.001012 -0.001519 0.001012 -In 4.39266 4.39266 16.09432 0.001012 0.001012 -0.001519 -In 13.16606 4.39169 1.46495 -0.003171 0.001555 0.000819 -In 13.16606 1.46495 4.39169 -0.003171 0.000819 0.001555 -In 4.39169 13.16606 1.46495 0.001555 -0.003171 0.000819 -In 1.46495 13.16606 4.39169 0.000819 -0.003171 0.001555 -In 4.39169 1.46495 13.16606 0.001555 0.000819 -0.003171 -In 1.46495 4.39169 13.16606 0.000819 0.001555 -0.003171 -In 16.08319 16.08319 10.23667 -0.000531 -0.000531 0.001616 -In 16.08319 10.23667 16.08319 -0.000531 0.001616 -0.000531 -In 10.23667 16.08319 16.08319 0.001616 -0.000531 -0.000531 -In 16.08908 7.32033 1.47048 0.001835 -0.005246 -0.002889 -In 16.08908 1.47048 7.32033 0.001835 -0.002889 -0.005246 -In 7.32033 16.08908 1.47048 -0.005246 0.001835 -0.002889 -In 1.47048 16.08908 7.32033 -0.002889 0.001835 -0.005246 -In 7.32033 1.47048 16.08908 -0.005246 -0.002889 0.001835 -In 1.47048 7.32033 16.08908 -0.002889 -0.005246 0.001835 -In 10.23793 1.47011 1.47011 0.003875 -0.000216 -0.000216 -In 1.47011 10.23793 1.47011 -0.000216 0.003875 -0.000216 -In 1.47011 1.47011 10.23793 -0.000216 -0.000216 0.003875 -In 16.09665 16.09665 4.39093 -0.000527 -0.000527 0.000925 -In 16.09665 4.39093 16.09665 -0.000527 0.000925 -0.000527 -In 16.09501 13.16539 1.45924 0.000184 -0.001175 0.000452 -In 4.39093 16.09665 16.09665 0.000925 -0.000527 -0.000527 -In 13.16539 16.09501 1.45924 -0.001175 0.000184 0.000452 -In 16.09501 1.45924 13.16539 0.000184 0.000452 -0.001175 -In 13.16539 1.45924 16.09501 -0.001175 0.000452 0.000184 -In 1.45924 16.09501 13.16539 0.000452 0.000184 -0.001175 -In 1.45924 13.16539 16.09501 0.000452 -0.001175 0.000184 -In 4.39239 1.463 1.463 0.001238 -0.000205 -0.000205 -In 1.463 4.39239 1.463 -0.000205 0.001238 -0.000205 -In 1.463 1.463 4.39239 -0.000205 -0.000205 0.001238 -In 16.0932 16.0932 16.0932 -0.00035 -0.00035 -0.00035 -In 16.09551 1.46229 1.46229 -0.001173 0.000559 0.000559 -In 1.46229 16.09551 1.46229 0.000559 -0.001173 0.000559 -In 1.46229 1.46229 16.09551 0.000559 0.000559 -0.001173 -P 11.63722 11.63722 8.78271 0.014726 0.014726 -0.013356 -P 11.63722 8.78271 11.63722 0.014726 -0.013356 0.014726 -P 8.78271 11.63722 11.63722 -0.013356 0.014726 0.014726 -P 11.65824 8.77778 5.90001 0.007211 0.013619 -0.016302 -P 11.65824 5.90001 8.77778 0.007211 -0.016302 0.013619 -P 8.77778 11.65824 5.90001 0.013619 0.007211 -0.016302 -P 8.77778 5.90001 11.65824 0.013619 -0.016302 0.007211 -P 5.90001 11.65824 8.77778 -0.016302 0.007211 0.013619 -P 5.90001 8.77778 11.65824 -0.016302 0.013619 0.007211 -P 8.78675 5.91178 5.91178 -0.008659 -0.010168 -0.010168 -P 5.91178 8.78675 5.91178 -0.010168 -0.008659 -0.010168 -P 5.91178 5.91178 8.78675 -0.010168 -0.010168 -0.008659 -P 14.62055 8.77809 8.77809 0.013694 -0.003077 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14.61347 0.005542 -0.001145 0.003118 -P 2.94387 14.61347 8.77523 -0.001145 0.003118 0.005542 -P 2.94387 8.77523 14.61347 -0.001145 0.005542 0.003118 -P 8.7855 2.94758 2.94758 -0.00887 -0.005794 -0.005794 -P 2.94758 8.7855 2.94758 -0.005794 -0.00887 -0.005794 -P 2.94758 2.94758 8.7855 -0.005794 -0.005794 -0.00887 -P 17.55829 11.70333 8.77911 0.003262 0.002076 -0.000625 -P 17.55829 8.77911 11.70333 0.003262 -0.000625 0.002076 -P 11.70333 17.55829 8.77911 0.002076 0.003262 -0.000625 -P 8.77911 17.55829 11.70333 -0.000625 0.003262 0.002076 -P 11.70333 8.77911 17.55829 0.002076 -0.000625 0.003262 -P 8.77911 11.70333 17.55829 -0.000625 0.002076 0.003262 -P 17.55957 8.77932 5.85473 0.000298 -0.00026 -0.000839 -P 17.55957 5.85473 8.77932 0.000298 -0.000839 -0.00026 -P 8.77932 17.55957 5.85473 -0.00026 0.000298 -0.000839 -P 5.85473 17.55957 8.77932 -0.000839 0.000298 -0.00026 -P 8.77932 5.85473 17.55957 -0.00026 -0.000839 0.000298 -P 5.85473 8.77932 17.55957 -0.000839 -0.00026 0.000298 -P 14.62814 14.62814 14.62814 0.002485 0.002485 0.002485 -P 14.63316 14.63316 2.92342 0.000175 0.000175 0.001213 -P 14.63316 2.92342 14.63316 0.000175 0.001213 0.000175 -P 2.92342 14.63316 14.63316 0.001213 0.000175 0.000175 -P 14.63157 2.92758 2.92758 0.00099 -0.000753 -0.000753 -P 2.92758 14.63157 2.92758 -0.000753 0.00099 -0.000753 -P 2.92758 2.92758 14.63157 -0.000753 -0.000753 0.00099 -P 2.92748 2.92748 2.92748 -0.001747 -0.001747 -0.001747 -P 17.556 14.62776 11.70162 0.000144 0.003412 0.001318 -P 17.556 11.70162 14.62776 0.000144 0.001318 0.003412 -P 14.62776 17.556 11.70162 0.003412 0.000144 0.001318 -P 14.62776 11.70162 17.556 0.003412 0.001318 0.000144 -P 11.70162 17.556 14.62776 0.001318 0.000144 0.003412 -P 11.70162 14.62776 17.556 0.001318 0.003412 0.000144 -P 17.56054 14.63059 5.85595 0.001274 0.002221 -0.000381 -P 14.63059 17.56054 5.85595 0.002221 0.001274 -0.000381 -P 17.56054 5.85595 14.63059 0.001274 -0.000381 0.002221 -P 14.63059 5.85595 17.56054 0.002221 -0.000381 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14.6218 11.69616 11.69616 0.003446 0.001341 0.001341 -P 11.69616 14.6218 11.69616 0.001341 0.003446 0.001341 -P 11.69616 11.69616 14.6218 0.001341 0.001341 0.003446 -P 14.62924 11.7047 5.85353 0.00236 0.001748 -0.002044 -P 11.7047 14.62924 5.85353 0.001748 0.00236 -0.002044 -P 14.62924 5.85353 11.7047 0.00236 -0.002044 0.001748 -P 11.7047 5.85353 14.62924 0.001748 -0.002044 0.00236 -P 5.85353 14.62924 11.7047 -0.002044 0.00236 0.001748 -P 5.85353 11.7047 14.62924 -0.002044 0.001748 0.00236 -P 14.62683 5.8582 5.8582 0.002879 -0.001343 -0.001343 -P 11.70494 11.70494 2.92771 0.002199 0.002199 -0.002952 -P 11.70494 2.92771 11.70494 0.002199 -0.002952 0.002199 -P 5.8582 14.62683 5.8582 -0.001343 0.002879 -0.001343 -P 5.8582 5.8582 14.62683 -0.001343 -0.001343 0.002879 -P 2.92771 11.70494 11.70494 -0.002952 0.002199 0.002199 -P 11.69973 5.85845 2.93149 0.000325 -0.000981 -0.002584 -P 11.69973 2.93149 5.85845 0.000325 -0.002584 -0.000981 -P 5.85845 11.69973 2.93149 -0.000981 0.000325 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-0.002827 -0.002827 -0.001966 -P 17.55866 11.70373 8.77882 0.000447 0.000197 0.000102 -P 17.55866 8.77882 11.70373 0.000447 0.000102 0.000197 -P 11.70373 17.55866 8.77882 0.000197 0.000447 0.000102 -P 8.77882 17.55866 11.70373 0.000102 0.000447 0.000197 -P 11.70373 8.77882 17.55866 0.000197 0.000102 0.000447 -P 8.77882 11.70373 17.55866 0.000102 0.000197 0.000447 -P 17.55952 8.77921 5.85426 0.000371 -0.000172 -0.000397 -P 17.55952 5.85426 8.77921 0.000371 -0.000397 -0.000172 -P 8.77921 17.55952 5.85426 -0.000172 0.000371 -0.000397 -P 5.85426 17.55952 8.77921 -0.000397 0.000371 -0.000172 -P 8.77921 5.85426 17.55952 -0.000172 -0.000397 0.000371 -P 5.85426 8.77921 17.55952 -0.000397 -0.000172 0.000371 -P 14.62846 14.62846 14.62846 0.000698 0.000698 0.000698 -P 14.63291 14.63291 2.924 -0.001025 -0.001025 0.000867 -P 14.63291 2.924 14.63291 -0.001025 0.000867 -0.001025 -P 2.924 14.63291 14.63291 0.000867 -0.001025 -0.001025 -P 14.63127 2.9276 2.9276 -0.000127 -3.7e-5 -3.7e-5 -P 2.9276 14.63127 2.9276 -3.7e-5 -0.000127 -3.7e-5 -P 2.9276 2.9276 14.63127 -3.7e-5 -3.7e-5 -0.000127 -P 2.92711 2.92711 2.92711 3.7e-5 3.7e-5 3.7e-5 -P 17.55645 14.62823 11.70167 0.000132 0.00086 0.000656 -P 17.55645 11.70167 14.62823 0.000132 0.000656 0.00086 -P 14.62823 17.55645 11.70167 0.00086 0.000132 0.000656 -P 14.62823 11.70167 17.55645 0.00086 0.000656 0.000132 -P 11.70167 17.55645 14.62823 0.000656 0.000132 0.00086 -P 11.70167 14.62823 17.55645 0.000656 0.00086 0.000132 -P 17.56045 14.63024 5.85582 0.000297 0.000682 -0.000278 -P 14.63024 17.56045 5.85582 0.000682 0.000297 -0.000278 -P 17.56045 5.85582 14.63024 0.000297 -0.000278 0.000682 -P 14.63024 5.85582 17.56045 0.000682 -0.000278 0.000297 -P 17.55972 11.70245 2.92755 0.000545 0.000389 -0.000798 -P 5.85582 17.56045 14.63024 -0.000278 0.000297 0.000682 -P 5.85582 14.63024 17.56045 -0.000278 0.000682 0.000297 -P 11.70245 17.55972 2.92755 0.000389 0.000545 -0.000798 -P 17.55972 2.92755 11.70245 0.000545 -0.000798 0.000389 -P 11.70245 2.92755 17.55972 0.000389 -0.000798 0.000545 -P 17.56058 5.85683 2.92936 -0.000884 -0.000533 -0.001324 -P 2.92755 17.55972 11.70245 -0.000798 0.000545 0.000389 -P 17.56058 2.92936 5.85683 -0.000884 -0.001324 -0.000533 -P 2.92755 11.70245 17.55972 -0.000798 0.000389 0.000545 -P 5.85683 17.56058 2.92936 -0.000533 -0.000884 -0.001324 -P 2.92936 17.56058 5.85683 -0.001324 -0.000884 -0.000533 -P 5.85683 2.92936 17.56058 -0.000533 -0.001324 -0.000884 -P 2.92936 5.85683 17.56058 -0.001324 -0.000533 -0.000884 -P 17.55817 17.55817 8.78008 0.000152 0.000152 -0.000531 -P 17.55817 8.78008 17.55817 0.000152 -0.000531 0.000152 -P 8.78008 17.55817 17.55817 -0.000531 0.000152 0.000152 -P 17.55891 17.55891 14.63144 0.000104 0.000104 -0.000718 -P 17.55891 14.63144 17.55891 0.000104 -0.000718 0.000104 -P 14.63144 17.55891 17.55891 -0.000718 0.000104 0.000104 -P 17.56046 17.56046 2.92686 -0.000341 -0.000341 0.000467 -P 17.56046 2.92686 17.56046 -0.000341 0.000467 -0.000341 -P 2.92686 17.56046 17.56046 0.000467 -0.000341 -0.000341 diff --git a/examples/PACKAGES/pod/InP/XYZ/vv.xyz b/examples/PACKAGES/pod/InP/XYZ/vv.xyz deleted file mode 100644 index c7cf521501..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/vv.xyz +++ /dev/null @@ -1,4104 +0,0 @@ -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.82709205 stress="-14.36507 1.34647 1.34647 1.34647 -14.36507 1.34647 1.34647 1.34647 -14.36507" pbc="T T T" -In 9.97066 7.46499 7.46499 0.030591 -0.022959 -0.022959 -In 7.46499 9.97066 7.46499 -0.022959 0.030591 -0.022959 -In 7.46499 7.46499 9.97066 -0.022959 -0.022959 0.030591 -In 13.06171 10.30399 7.44768 -0.024455 0.049516 0.04078 -In 13.06171 7.44768 10.30399 -0.024455 0.04078 0.049516 -In 10.30399 13.06171 7.44768 0.049516 -0.024455 0.04078 -In 10.30399 7.44768 13.06171 0.049516 0.04078 -0.024455 -In 7.44768 13.06171 10.30399 0.04078 -0.024455 0.049516 -In 7.44768 10.30399 13.06171 0.04078 0.049516 -0.024455 -In 10.24187 10.24187 4.42573 0.003239 0.003239 0.008589 -In 10.24187 4.42573 10.24187 0.003239 0.008589 0.003239 -In 4.42573 10.24187 10.24187 0.008589 0.003239 0.003239 -In 7.29823 7.29823 4.37487 0.011267 0.011267 0.004471 -In 7.29823 4.37487 7.29823 0.011267 0.004471 0.011267 -In 4.37487 7.29823 7.29823 0.004471 0.011267 0.011267 -In 13.09378 13.09378 10.21458 -0.010885 -0.010885 -0.017229 -In 13.09378 10.21458 13.09378 -0.010885 -0.017229 -0.010885 -In 10.21458 13.09378 13.09378 -0.017229 -0.010885 -0.010885 -In 13.10096 7.34178 4.46752 -0.006085 0.020622 0.011068 -In 13.10096 4.46752 7.34178 -0.006085 0.011068 0.020622 -In 7.34178 13.10096 4.46752 0.020622 -0.006085 0.011068 -In 4.46752 13.10096 7.34178 0.011068 -0.006085 0.020622 -In 7.34178 4.46752 13.10096 0.020622 0.011068 -0.006085 -In 4.46752 7.34178 13.10096 0.011068 0.020622 -0.006085 -In 10.2413 4.41495 4.41495 -0.010976 -0.00086 -0.00086 -In 4.41495 10.2413 4.41495 -0.00086 -0.010976 -0.00086 -In 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-0.00023 0.010602 0.001167 -In 13.15793 16.07639 7.32871 0.010602 -0.00023 0.001167 -In 16.07639 7.32871 13.15793 -0.00023 0.001167 0.010602 -In 13.15793 7.32871 16.07639 0.010602 0.001167 -0.00023 -In 7.32871 16.07639 13.15793 0.001167 -0.00023 0.010602 -In 7.32871 13.15793 16.07639 0.001167 0.010602 -0.00023 -In 16.06769 10.2434 4.42178 -0.004584 0.026381 0.011638 -In 16.06769 4.42178 10.2434 -0.004584 0.011638 0.026381 -In 10.2434 16.06769 4.42178 0.026381 -0.004584 0.011638 -In 10.2434 4.42178 16.06769 0.026381 0.011638 -0.004584 -In 4.42178 16.06769 10.2434 0.011638 -0.004584 0.026381 -In 4.42178 10.2434 16.06769 0.011638 0.026381 -0.004584 -In 13.16297 10.24463 1.47271 0.007074 0.002183 0.001844 -In 10.24463 13.16297 1.47271 0.002183 0.007074 0.001844 -In 13.16297 1.47271 10.24463 0.007074 0.001844 0.002183 -In 10.24463 1.47271 13.16297 0.002183 0.001844 0.007074 -In 1.47271 13.16297 10.24463 0.001844 0.007074 0.002183 -In 1.47271 10.24463 13.16297 0.001844 0.002183 0.007074 -In 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0.009673 0.001744 -In 13.12094 7.46731 10.37613 0.00025 0.001744 0.009673 -In 10.37613 13.12094 7.46731 0.009673 0.00025 0.001744 -In 10.37613 7.46731 13.12094 0.009673 0.001744 0.00025 -In 7.46731 13.12094 10.37613 0.001744 0.00025 0.009673 -In 7.46731 10.37613 13.12094 0.001744 0.009673 0.00025 -In 10.23416 10.23416 4.36313 0.00426 0.00426 -0.005507 -In 10.23416 4.36313 10.23416 0.00426 -0.005507 0.00426 -In 4.36313 10.23416 10.23416 -0.005507 0.00426 0.00426 -In 7.33889 7.33889 4.34662 0.002298 0.002298 -0.005192 -In 7.33889 4.34662 7.33889 0.002298 -0.005192 0.002298 -In 4.34662 7.33889 7.33889 -0.005192 0.002298 0.002298 -In 13.06851 13.06851 10.17931 0.005764 0.005764 -0.003446 -In 13.06851 10.17931 13.06851 0.005764 -0.003446 0.005764 -In 10.17931 13.06851 13.06851 -0.003446 0.005764 0.005764 -In 13.204 7.33053 4.37365 0.008399 0.00107 -0.008033 -In 13.204 4.37365 7.33053 0.008399 -0.008033 0.00107 -In 7.33053 13.204 4.37365 0.00107 0.008399 -0.008033 -In 4.37365 13.204 7.33053 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7.31571 1.4388 10.26373 0.001505 -0.009045 0.006343 -In 1.4388 10.26373 7.31571 -0.009045 0.006343 0.001505 -In 1.4388 7.31571 10.26373 -0.009045 0.001505 0.006343 -In 4.39326 4.39326 4.39326 -0.000243 -0.000243 -0.000243 -In 16.07944 13.18091 7.32464 0.003838 0.002877 0.002906 -In 13.18091 16.07944 7.32464 0.002877 0.003838 0.002906 -In 16.07944 7.32464 13.18091 0.003838 0.002906 0.002877 -In 13.18091 7.32464 16.07944 0.002877 0.002906 0.003838 -In 7.32464 16.07944 13.18091 0.002906 0.003838 0.002877 -In 7.32464 13.18091 16.07944 0.002906 0.002877 0.003838 -In 16.08723 10.2596 4.40982 0.004422 0.000477 -0.004529 -In 16.08723 4.40982 10.2596 0.004422 -0.004529 0.000477 -In 10.2596 16.08723 4.40982 0.000477 0.004422 -0.004529 -In 10.2596 4.40982 16.08723 0.000477 -0.004529 0.004422 -In 4.40982 16.08723 10.2596 -0.004529 0.004422 0.000477 -In 4.40982 10.2596 16.08723 -0.004529 0.000477 0.004422 -In 13.16771 10.25301 1.45452 0.000395 0.002963 -0.005644 -In 10.25301 13.16771 1.45452 0.002963 0.000395 -0.005644 -In 13.16771 1.45452 10.25301 0.000395 -0.005644 0.002963 -In 10.25301 1.45452 13.16771 0.002963 -0.005644 0.000395 -In 1.45452 13.16771 10.25301 -0.005644 0.000395 0.002963 -In 1.45452 10.25301 13.16771 -0.005644 0.002963 0.000395 -In 7.32417 4.39703 1.45556 0.001548 0.001785 -0.008242 -In 7.32417 1.45556 4.39703 0.001548 -0.008242 0.001785 -In 4.39703 7.32417 1.45556 0.001785 0.001548 -0.008242 -In 4.39703 1.45556 7.32417 0.001785 -0.008242 0.001548 -In 1.45556 7.32417 4.39703 -0.008242 0.001548 0.001785 -In 1.45556 4.39703 7.32417 -0.008242 0.001785 0.001548 -In 16.06666 13.15319 13.15319 0.00652 0.006714 0.006714 -In 13.15319 16.06666 13.15319 0.006714 0.00652 0.006714 -In 13.15319 13.15319 16.06666 0.006714 0.006714 0.00652 -In 16.09788 4.39292 4.39292 0.001068 -0.000915 -0.000915 -In 4.39292 16.09788 4.39292 -0.000915 0.001068 -0.000915 -In 4.39292 4.39292 16.09788 -0.000915 -0.000915 0.001068 -In 13.17768 4.391 1.45971 0.002823 5.6e-5 -0.007628 -In 13.17768 1.45971 4.391 0.002823 -0.007628 5.6e-5 -In 4.391 13.17768 1.45971 5.6e-5 0.002823 -0.007628 -In 1.45971 13.17768 4.391 -0.007628 0.002823 5.6e-5 -In 4.391 1.45971 13.17768 5.6e-5 -0.007628 0.002823 -In 1.45971 4.391 13.17768 -0.007628 5.6e-5 0.002823 -In 16.07166 16.07166 10.24281 0.005664 0.005664 0.003655 -In 16.07166 10.24281 16.07166 0.005664 0.003655 0.005664 -In 10.24281 16.07166 16.07166 0.003655 0.005664 0.005664 -In 16.10303 7.31976 1.45738 -0.000195 0.0001 -0.008262 -In 16.10303 1.45738 7.31976 -0.000195 -0.008262 0.0001 -In 7.31976 16.10303 1.45738 0.0001 -0.000195 -0.008262 -In 1.45738 16.10303 7.31976 -0.008262 -0.000195 0.0001 -In 7.31976 1.45738 16.10303 0.0001 -0.008262 -0.000195 -In 1.45738 7.31976 16.10303 -0.008262 0.0001 -0.000195 -In 10.25516 1.45368 1.45368 0.004623 -0.007533 -0.007533 -In 1.45368 10.25516 1.45368 -0.007533 0.004623 -0.007533 -In 1.45368 1.45368 10.25516 -0.007533 -0.007533 0.004623 -In 16.09717 16.09717 4.38978 -0.002003 -0.002003 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2.93098 2.93098 0.002109 0.002109 0.002109 -P 17.5521 14.62995 11.7135 0.006055 0.001437 0.001867 -P 17.5521 11.7135 14.62995 0.006055 0.001867 0.001437 -P 14.62995 17.5521 11.7135 0.001437 0.006055 0.001867 -P 14.62995 11.7135 17.5521 0.001437 0.001867 0.006055 -P 11.7135 17.5521 14.62995 0.001867 0.006055 0.001437 -P 11.7135 14.62995 17.5521 0.001867 0.001437 0.006055 -P 17.5585 14.6356 5.85942 0.006053 -0.001342 -0.001049 -P 14.6356 17.5585 5.85942 -0.001342 0.006053 -0.001049 -P 17.5585 5.85942 14.6356 0.006053 -0.001049 -0.001342 -P 14.6356 5.85942 17.5585 -0.001342 -0.001049 0.006053 -P 17.5568 11.70974 2.93199 0.007813 -0.001525 0.000526 -P 5.85942 17.5585 14.6356 -0.001049 0.006053 -0.001342 -P 5.85942 14.6356 17.5585 -0.001049 -0.001342 0.006053 -P 11.70974 17.5568 2.93199 -0.001525 0.007813 0.000526 -P 17.5568 2.93199 11.70974 0.007813 0.000526 -0.001525 -P 11.70974 2.93199 17.5568 -0.001525 0.000526 0.007813 -P 0.00186 5.85689 2.92919 0.002518 0.000179 0.00416 -P 2.93199 17.5568 11.70974 0.000526 0.007813 -0.001525 -P 0.00186 2.92919 5.85689 0.002518 0.00416 0.000179 -P 2.93199 11.70974 17.5568 0.000526 -0.001525 0.007813 -P 5.85689 0.00186 2.92919 0.000179 0.002518 0.00416 -P 2.92919 0.00186 5.85689 0.00416 0.002518 0.000179 -P 5.85689 2.92919 0.00186 0.000179 0.00416 0.002518 -P 2.92919 5.85689 0.00186 0.00416 0.000179 0.002518 -P 17.55049 17.55049 8.79213 0.006684 0.006684 -0.002682 -P 17.55049 8.79213 17.55049 0.006684 -0.002682 0.006684 -P 8.79213 17.55049 17.55049 -0.002682 0.006684 0.006684 -P 17.56084 17.56084 14.63507 0.003772 0.003772 0.001203 -P 17.56084 14.63507 17.56084 0.003772 0.001203 0.003772 -P 14.63507 17.56084 17.56084 0.001203 0.003772 0.003772 -P 0.00175 0.00175 2.92851 0.002406 0.002406 0.001809 -P 0.00175 2.92851 0.00175 0.002406 0.001809 0.002406 -P 2.92851 0.00175 0.00175 0.001809 0.002406 0.002406 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47360019 stress="-9.85844 -0.16975 -0.16975 -0.16975 -9.85844 -0.16975 -0.16975 -0.16975 -9.85844" pbc="T T T" -In 10.6066 7.02095 7.02095 -0.003 0.002182 0.002182 -In 7.02095 10.6066 7.02095 0.002182 -0.003 0.002182 -In 7.02095 7.02095 10.6066 0.002182 0.002182 -0.003 -In 13.12212 10.37618 7.46623 -0.0008 0.006149 0.000721 -In 13.12212 7.46623 10.37618 -0.0008 0.000721 0.006149 -In 10.37618 13.12212 7.46623 0.006149 -0.0008 0.000721 -In 10.37618 7.46623 13.12212 0.006149 0.000721 -0.0008 -In 7.46623 13.12212 10.37618 0.000721 -0.0008 0.006149 -In 7.46623 10.37618 13.12212 0.000721 0.006149 -0.0008 -In 10.23441 10.23441 4.36262 0.000931 0.000931 -0.002382 -In 10.23441 4.36262 10.23441 0.000931 -0.002382 0.000931 -In 4.36262 10.23441 10.23441 -0.002382 0.000931 0.000931 -In 7.33903 7.33903 4.3461 -3.0e-5 -3.0e-5 -0.002259 -In 7.33903 4.3461 7.33903 -3.0e-5 -0.002259 -3.0e-5 -In 4.3461 7.33903 7.33903 -0.002259 -3.0e-5 -3.0e-5 -In 13.06985 13.06985 10.17916 0.002956 0.002956 -0.004518 -In 13.06985 10.17916 13.06985 0.002956 -0.004518 0.002956 -In 10.17916 13.06985 13.06985 -0.004518 0.002956 0.002956 -In 13.20468 7.33043 4.37287 0.007197 -0.001059 -0.007108 -In 13.20468 4.37287 7.33043 0.007197 -0.007108 -0.001059 -In 7.33043 13.20468 4.37287 -0.001059 0.007197 -0.007108 -In 4.37287 13.20468 7.33043 -0.007108 0.007197 -0.001059 -In 7.33043 4.37287 13.20468 -0.001059 -0.007108 0.007197 -In 4.37287 7.33043 13.20468 -0.007108 -0.001059 0.007197 -In 10.26178 4.36025 4.36025 0.000349 -0.003778 -0.003778 -In 4.36025 10.26178 4.36025 -0.003778 0.000349 -0.003778 -In 4.36025 4.36025 10.26178 -0.003778 -0.003778 0.000349 -In 16.0704 10.2545 10.2545 0.00376 0.003187 0.003187 -In 10.2545 16.0704 10.2545 0.003187 0.00376 0.003187 -In 10.2545 10.2545 16.0704 0.003187 0.003187 0.00376 -In 16.079 7.3427 7.3427 0.003246 -0.002425 -0.002425 -In 13.17725 13.17725 4.41488 0.000704 0.000704 -0.004943 -In 13.17725 4.41488 13.17725 0.000704 -0.004943 0.000704 -In 7.3427 16.079 7.3427 -0.002425 0.003246 -0.002425 -In 7.3427 7.3427 16.079 -0.002425 -0.002425 0.003246 -In 4.41488 13.17725 13.17725 -0.004943 0.000704 0.000704 -In 10.2637 7.31585 1.43866 0.004584 -0.001468 -0.006241 -In 7.31585 10.2637 1.43866 -0.001468 0.004584 -0.006241 -In 10.2637 1.43866 7.31585 0.004584 -0.006241 -0.001468 -In 7.31585 1.43866 10.2637 -0.001468 -0.006241 0.004584 -In 1.43866 10.2637 7.31585 -0.006241 0.004584 -0.001468 -In 1.43866 7.31585 10.2637 -0.006241 -0.001468 0.004584 -In 4.39324 4.39324 4.39324 0.000361 0.000361 0.000361 -In 16.07957 13.18067 7.32473 0.004964 0.003035 0.001413 -In 13.18067 16.07957 7.32473 0.003035 0.004964 0.001413 -In 16.07957 7.32473 13.18067 0.004964 0.001413 0.003035 -In 13.18067 7.32473 16.07957 0.003035 0.001413 0.004964 -In 7.32473 16.07957 13.18067 0.001413 0.004964 0.003035 -In 7.32473 13.18067 16.07957 0.001413 0.003035 0.004964 -In 16.08779 10.25945 4.40915 0.005014 5.8e-5 -0.001881 -In 16.08779 4.40915 10.25945 0.005014 -0.001881 5.8e-5 -In 10.25945 16.08779 4.40915 5.8e-5 0.005014 -0.001881 -In 10.25945 4.40915 16.08779 5.8e-5 -0.001881 0.005014 -In 4.40915 16.08779 10.25945 -0.001881 0.005014 5.8e-5 -In 4.40915 10.25945 16.08779 -0.001881 5.8e-5 0.005014 -In 13.16799 10.25309 1.45437 -0.001782 0.000952 -0.003657 -In 10.25309 13.16799 1.45437 0.000952 -0.001782 -0.003657 -In 13.16799 1.45437 10.25309 -0.001782 -0.003657 0.000952 -In 10.25309 1.45437 13.16799 0.000952 -0.003657 -0.001782 -In 1.45437 13.16799 10.25309 -0.003657 -0.001782 0.000952 -In 1.45437 10.25309 13.16799 -0.003657 0.000952 -0.001782 -In 7.32429 4.39707 1.45529 -0.000127 0.001147 -0.005194 -In 7.32429 1.45529 4.39707 -0.000127 -0.005194 0.001147 -In 4.39707 7.32429 1.45529 0.001147 -0.000127 -0.005194 -In 4.39707 1.45529 7.32429 0.001147 -0.005194 -0.000127 -In 1.45529 7.32429 4.39707 -0.005194 -0.000127 0.001147 -In 1.45529 4.39707 7.32429 -0.005194 0.001147 -0.000127 -In 16.0673 13.15366 13.15366 0.002439 0.002929 0.002929 -In 13.15366 16.0673 13.15366 0.002929 0.002439 0.002929 -In 13.15366 13.15366 16.0673 0.002929 0.002929 0.002439 -In 16.0979 4.39301 4.39301 0.001308 -0.001204 -0.001204 -In 4.39301 16.0979 4.39301 -0.001204 0.001308 -0.001204 -In 4.39301 4.39301 16.0979 -0.001204 -0.001204 0.001308 -In 13.17766 4.39117 1.45938 0.002663 -0.001044 -0.003745 -In 13.17766 1.45938 4.39117 0.002663 -0.003745 -0.001044 -In 4.39117 13.17766 1.45938 -0.001044 0.002663 -0.003745 -In 1.45938 13.17766 4.39117 -0.003745 0.002663 -0.001044 -In 4.39117 1.45938 13.17766 -0.001044 -0.003745 0.002663 -In 1.45938 4.39117 13.17766 -0.003745 -0.001044 0.002663 -In 16.07249 16.07249 10.24318 0.003315 0.003315 0.000674 -In 16.07249 10.24318 16.07249 0.003315 0.000674 0.003315 -In 10.24318 16.07249 16.07249 0.000674 0.003315 0.003315 -In 16.10289 7.31989 1.45701 0.001769 -0.002065 -0.005116 -In 16.10289 1.45701 7.31989 0.001769 -0.005116 -0.002065 -In 7.31989 16.10289 1.45701 -0.002065 0.001769 -0.005116 -In 1.45701 16.10289 7.31989 -0.005116 0.001769 -0.002065 -In 7.31989 1.45701 16.10289 -0.002065 -0.005116 0.001769 -In 1.45701 7.31989 16.10289 -0.005116 -0.002065 0.001769 -In 10.25531 1.45342 1.45342 0.002896 -0.004172 -0.004172 -In 1.45342 10.25531 1.45342 -0.004172 0.002896 -0.004172 -In 1.45342 1.45342 10.25531 -0.004172 -0.004172 0.002896 -In 16.09706 16.09706 4.39003 -0.001079 -0.001079 0.001267 -In 16.09706 4.39003 16.09706 -0.001079 0.001267 -0.001079 -In 16.09291 13.17093 1.45971 -0.002133 0.000684 -0.000515 -In 4.39003 16.09706 16.09706 0.001267 -0.001079 -0.001079 -In 13.17093 16.09291 1.45971 0.000684 -0.002133 -0.000515 -In 16.09291 1.45971 13.17093 -0.002133 -0.000515 0.000684 -In 13.17093 1.45971 16.09291 0.000684 -0.000515 -0.002133 -In 1.45971 16.09291 13.17093 -0.000515 -0.002133 0.000684 -In 1.45971 13.17093 16.09291 -0.000515 0.000684 -0.002133 -In 4.39182 1.46445 1.46445 0.000851 -0.001071 -0.001071 -In 1.46445 4.39182 1.46445 -0.001071 0.000851 -0.001071 -In 1.46445 1.46445 4.39182 -0.001071 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-0.001108 -P 5.86184 5.86184 14.63899 -0.001108 -0.001108 -0.000108 -P 2.93571 11.71431 11.71431 -0.000487 5.1e-5 5.1e-5 -P 11.71513 5.8634 2.93019 -0.001766 -0.00152 -0.000182 -P 11.71513 2.93019 5.8634 -0.001766 -0.000182 -0.00152 -P 5.8634 11.71513 2.93019 -0.00152 -0.001766 -0.000182 -P 2.93019 11.71513 5.8634 -0.000182 -0.001766 -0.00152 -P 5.8634 2.93019 11.71513 -0.00152 -0.000182 -0.001766 -P 2.93019 5.8634 11.71513 -0.000182 -0.00152 -0.001766 -P 5.85752 5.85752 2.92969 -0.001704 -0.001704 -0.000242 -P 5.85752 2.92969 5.85752 -0.001704 -0.000242 -0.001704 -P 2.92969 5.85752 5.85752 -0.000242 -0.001704 -0.001704 -P 14.60126 14.60126 8.80387 0.002544 0.002544 0.000668 -P 14.60126 8.80387 14.60126 0.002544 0.000668 0.002544 -P 8.80387 14.60126 14.60126 0.000668 0.002544 0.002544 -P 14.64828 8.79858 2.91621 0.001401 -0.000964 -0.002074 -P 14.64828 2.91621 8.79858 0.001401 -0.002074 -0.000964 -P 8.79858 14.64828 2.91621 -0.000964 0.001401 -0.002074 -P 8.79858 2.91621 14.64828 -0.000964 -0.002074 0.001401 -P 2.91621 14.64828 8.79858 -0.002074 0.001401 -0.000964 -P 2.91621 8.79858 14.64828 -0.002074 -0.000964 0.001401 -P 8.77669 2.91677 2.91677 -0.003349 -0.000971 -0.000971 -P 2.91677 8.77669 2.91677 -0.000971 -0.003349 -0.000971 -P 2.91677 2.91677 8.77669 -0.000971 -0.000971 -0.003349 -P 17.54889 11.71463 8.78848 0.004713 -0.001908 -0.000411 -P 17.54889 8.78848 11.71463 0.004713 -0.000411 -0.001908 -P 11.71463 17.54889 8.78848 -0.001908 0.004713 -0.000411 -P 8.78848 17.54889 11.71463 -0.000411 0.004713 -0.001908 -P 11.71463 8.78848 17.54889 -0.001908 -0.000411 0.004713 -P 8.78848 11.71463 17.54889 -0.000411 -0.001908 0.004713 -P 17.55287 8.7827 5.85926 0.00577 -0.002041 -0.002588 -P 17.55287 5.85926 8.7827 0.00577 -0.002588 -0.002041 -P 8.7827 17.55287 5.85926 -0.002041 0.00577 -0.002588 -P 5.85926 17.55287 8.7827 -0.002588 0.00577 -0.002041 -P 8.7827 5.85926 17.55287 -0.002041 -0.002588 0.00577 -P 5.85926 8.7827 17.55287 -0.002588 -0.002041 0.00577 -P 14.6314 14.6314 14.6314 0.002233 0.002233 0.002233 -P 14.63212 14.63212 2.92936 0.002163 0.002163 -0.002317 -P 14.63212 2.92936 14.63212 0.002163 -0.002317 0.002163 -P 2.92936 14.63212 14.63212 -0.002317 0.002163 0.002163 -P 14.63698 2.92881 2.92881 -0.001981 0.002262 0.002262 -P 2.92881 14.63698 2.92881 0.002262 -0.001981 0.002262 -P 2.92881 2.92881 14.63698 0.002262 0.002262 -0.001981 -P 2.93104 2.93104 2.93104 0.000456 0.000456 0.000456 -P 17.55231 14.63009 11.71357 0.004792 0.001822 0.002079 -P 17.55231 11.71357 14.63009 0.004792 0.002079 0.001822 -P 14.63009 17.55231 11.71357 0.001822 0.004792 0.002079 -P 14.63009 11.71357 17.55231 0.001822 0.002079 0.004792 -P 11.71357 17.55231 14.63009 0.002079 0.004792 0.001822 -P 11.71357 14.63009 17.55231 0.002079 0.001822 0.004792 -P 17.55859 14.63537 5.85962 0.003835 0.000345 -0.001992 -P 14.63537 17.55859 5.85962 0.000345 0.003835 -0.001992 -P 17.55859 5.85962 14.63537 0.003835 -0.001992 0.000345 -P 14.63537 5.85962 17.55859 0.000345 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0.00125 0.00125 7.9e-5 -P 17.56102 14.63511 17.56102 0.00125 7.9e-5 0.00125 -P 14.63511 17.56102 17.56102 7.9e-5 0.00125 0.00125 -P 0.00181 0.00181 2.92864 0.000124 0.000124 0.000785 -P 0.00181 2.92864 0.00181 0.000124 0.000785 0.000124 -P 2.92864 0.00181 0.00181 0.000785 0.000124 0.000124 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83818554 stress="-14.42679 2.19845 0.69881 2.19845 -14.42679 0.69881 0.69881 0.69881 -13.31251" pbc="T T T" -In 9.87025 7.65155 7.42751 0.042772 -0.031749 -0.023067 -In 7.65155 9.87025 7.42751 -0.031749 0.042772 -0.023067 -In 7.1911 7.1911 10.33586 -0.03238 -0.03238 0.036336 -In 13.05749 10.32932 7.40942 -0.015545 0.014184 0.056167 -In 13.00804 7.4731 10.26754 -0.024934 0.033356 0.087808 -In 10.32932 13.05749 7.40942 0.014184 -0.015545 0.056167 -In 10.30741 7.46537 13.11334 0.04549 0.011699 -0.013765 -In 7.4731 13.00804 10.26754 0.033356 -0.024934 0.087808 -In 7.46537 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1.0e-5 0.005673 -P 17.55712 11.70702 8.78391 -4.3e-5 -0.000939 0.002989 -P 17.55406 8.78999 11.69806 -0.003989 -0.00256 0.005004 -P 11.70702 17.55712 8.78391 -0.000939 -4.3e-5 0.002989 -P 8.78999 17.55406 11.69806 -0.00256 -0.003989 0.005004 -P 11.7112 8.78527 0.00385 0.002487 -6.5e-5 -0.002494 -P 8.78527 11.7112 0.00385 -6.5e-5 0.002487 -0.002494 -P 17.5508 8.78438 5.86613 -0.002434 0.000586 0.00309 -P 17.54422 5.87008 8.78028 -0.003808 -0.002127 0.007859 -P 8.78438 17.5508 5.86613 0.000586 -0.002434 0.00309 -P 5.87008 17.54422 8.78028 -0.002127 -0.003808 0.007859 -P 8.78113 5.85365 0.0041 0.003616 0.000521 -0.003618 -P 5.85365 8.78113 0.0041 0.000521 0.003616 -0.003618 -P 14.64523 14.64523 14.63254 -0.001153 -0.001153 0.001297 -P 14.64202 14.64202 2.93175 -0.000901 -0.000901 0.00303 -P 14.62234 2.94533 14.61619 0.002731 0.002252 0.003818 -P 2.94533 14.62234 14.61619 0.002252 0.002731 0.003818 -P 14.6235 2.93527 2.93334 0.002669 0.000696 0.002566 -P 2.93527 14.6235 2.93334 0.000696 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