diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod index b65b3c97ff..99a2124222 100644 --- a/examples/PACKAGES/pod/InP/InP_coefficients.pod +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -1,607 +1,305 @@ -POD_coefficients: 606 --4.353880 --569.757801 -171.407087 -5.175834 -20.389065 --14.486984 -2.842387 -181.497422 --52.852083 --19.641047 -29.114133 --18.685741 -4.044652 -2707.244273 --1659.121897 -2081.453142 -898.302857 --40.936729 --173.191417 -142.674213 --236.450956 --43.182267 -47.705871 --3.639044 --0.715250 -43.980363 --15.980578 --12.765502 -1.882444 --12.874930 --0.091434 -9.688785 -0.456761 --0.216471 -0.875778 -0.479463 --1.733657 --0.809105 -2246.939303 --796.632403 -1569.189686 -208.772699 --435.543500 --167.617745 -71.916055 --137.466071 --58.485480 --3.046731 -14.478503 --5.896386 -12.342933 -19.107020 -17.773489 --7.188699 -0.292483 -4.492098 --3.462265 --6.826046 -0.533339 -0.045203 --0.615798 -0.204026 -1.013724 --1012.510150 -720.505627 -1307.067234 --551.192421 --1185.540469 -116.140229 --49.491609 --150.159523 -14.508109 -75.774670 --16.363172 -2.683135 -22.861173 -5.555452 --0.675093 --7.407811 --1.269463 --1.676253 -1.032374 -0.349433 -0.054586 -0.356499 --0.393317 --0.922245 --0.372549 --251.329417 -19800.315497 --11704.942882 --30549.709468 --5.925039 --379.813904 -248.551023 -537.103076 --2.075419 --7.852100 -12.075486 -8.346518 --0.003235 --4.847699 -0.880412 -2.040167 --3468.223572 -3669.693920 --1964.175070 --12657.408057 -65.309374 --61.498303 -53.205391 -118.065264 -1.381644 --0.214198 -9.938566 --16.450010 --0.488479 --1.274454 --0.638095 -2.385749 --1872.004492 -826.405549 --5159.079471 --11091.983545 -27.992588 -5.515235 -108.104344 -208.698270 --0.358337 -3.477533 -5.404276 -6.942970 --0.937391 -0.393841 -1.410900 -0.598069 -1713.888366 -17.042518 --1323.892017 --3514.520689 --48.924784 -8.056253 -57.829754 -74.092426 --4.175711 -1.244184 -7.244570 -4.666629 --1.017175 --0.034619 --0.804835 --0.491847 -2076.286648 --817.851968 --255.141571 -125.193119 --64.604919 -8.990306 --226.970326 -64.018741 -23.788366 --8.571095 -28.654872 --4.979589 --3201.428380 --2862.585536 --8897.366509 --6982.832381 --3704.816553 -213.358312 -114.494786 -956.105496 -334.862777 -34.288190 -21.296070 -16.357371 --190.319124 -96.675073 -51.598502 --9.586576 -15.044282 -14.983154 --44.765974 -2.749501 --0.099304 --2.650238 --3.294383 -5.085412 -2.714032 --1176.390848 --12777.257508 -3915.835484 -4831.870637 -1848.565412 --22.845712 -470.663721 --34.911625 --188.321542 --89.260977 -30.279573 -166.351729 --96.956347 --65.221535 --8.051185 -5.118702 --45.026807 -23.185870 -19.801628 --3.173733 --1.028159 -3.175352 --2.974451 --0.557011 -4.309484 --1974.075200 --908.697855 -2228.875298 --3685.219189 --1960.558183 -178.860533 -43.439795 --169.324371 -281.240928 -192.278831 --16.071807 -9.770221 -9.099167 --8.885954 --20.102884 -5.420879 --1.675092 -2.862816 --5.322446 --0.552481 -0.132019 --0.464828 --0.129645 -2.075311 -1.160820 --6659.607989 --61206.755923 -47764.440148 -149442.644369 -125.021918 -1091.347382 --931.339191 --2340.365785 -9.052633 -13.169356 --46.711345 -31.165831 --1.641471 -12.904325 -1.631007 --21.646050 -1350.943089 -2715.640451 -6905.990102 -154578.884670 -30.318936 --60.272872 --256.612773 --1852.505300 -19.703379 --1.596467 --61.858740 -133.370118 --2.599994 -0.551033 -9.247247 --23.936011 --609.821451 -2193.648143 --5267.386284 -31680.044813 -82.231786 -44.737713 --42.236248 --259.025421 -15.191967 -18.163754 --28.828105 -50.515148 --0.431152 --1.336669 -4.587547 --6.689588 -2520.929336 -2503.090058 --3123.991069 -5386.677612 --42.256025 --102.766759 -15.200382 --58.060050 -0.068720 --9.731618 --6.493236 -6.021134 -0.252461 -1.248665 -1.696532 --2.522437 -3.264989 --315.016437 -79.221186 -36.064398 --53.586396 -28.884191 --6.258658 -1028.324604 --339.109185 --113.148659 -100.763937 --51.884621 -9.002415 -591.486864 --1528.717880 --2971.542388 -1122.761789 -4076.754047 --23.189208 -102.958393 -145.919218 --21.845642 --290.758999 --6.628497 -3.823337 -15.108325 --16.729973 -12.320515 -5.321802 --1.860619 -0.001953 -1.710869 --0.803192 --0.285328 -0.621627 --0.768990 --0.156139 -2.109943 --483.822014 --2501.132230 -2223.224966 --222.593398 --1880.715161 -69.882779 -203.341145 --234.981204 -50.561941 -204.386396 --8.956699 --9.463373 -31.204545 --16.874909 --31.212977 -2.918553 --4.639269 --2.832871 -5.266950 -4.902457 -0.073437 -1.232164 -1.857816 --1.491344 --2.863203 --1344.402518 --552.201844 -953.536211 --2468.954420 --2194.722352 -99.356708 --0.109806 --98.219251 -171.890652 -126.370959 --7.669179 -3.034547 -13.238207 --5.202354 -2.804777 -3.372557 -4.414937 --2.654326 -0.646493 -1.514731 --0.228539 -0.307335 -1.136392 --1.335666 --1.544832 --671.257954 --2178.263201 -938.021918 -5201.411474 --0.545138 -45.159168 -28.585211 --104.622880 --2.214960 -3.082660 -7.163004 --2.266873 -0.330807 -0.013223 -1.325595 -0.657805 -1082.129474 -5540.121229 --2749.782824 -6503.573600 --44.591348 --126.326530 -78.752901 --135.472911 --4.904901 --6.788913 -8.273125 --2.870320 -0.959972 --0.565639 --1.488184 -0.842999 -1013.975129 -7252.377151 --2862.958764 --287.721251 --27.987487 --202.638721 -61.453526 -14.846857 --2.163474 --19.191476 -2.243985 -0.790089 -0.971877 -0.044263 --0.633935 -2.035858 -2392.945529 -7597.708189 --2209.107200 -279.611209 --50.751317 --149.013821 -55.388326 -50.576749 --2.563916 --7.046209 -2.701327 -6.727281 -0.225433 --0.212804 -0.093455 -1.591369 -317.452669 --81.537261 --28.886285 -38.969287 --28.289468 -4.499332 -99.104082 --9.723707 --6.979562 -15.023138 --8.392346 -1.696058 -924.864277 --352.885958 --218.902413 -404.023411 --231.281008 --71.705977 -12.617602 --90.051822 --5.667891 -38.791060 -6.203774 -7.420037 -38.988881 --12.385742 --12.072751 -1.778259 --3.487429 --5.680342 -5.022144 -3.345880 -0.112414 -0.040182 --0.191232 --0.589157 --0.915771 --740.101561 -299.415657 -243.465528 --869.966355 -98.880531 -57.535667 --48.972621 --52.021589 -72.147348 -5.610766 --7.449943 -12.795378 -14.056759 --12.562494 --10.402848 -1.104407 --3.003663 --1.562844 -5.770761 -5.226767 --0.054843 -0.659843 -0.808003 --1.668805 --1.497390 -711.795659 -1150.710621 --1633.950390 --1472.273336 --350.223671 --74.280227 --46.062916 -132.669596 -87.286504 -17.357883 -11.360436 --14.872552 --13.440157 -4.778198 -4.603795 --2.289701 -4.027580 -2.657068 --2.459625 --2.425688 -0.006001 --0.328834 --0.807688 --0.144069 -0.463028 --1515.492557 --57.140017 -2200.726086 -1179.963916 -19.509504 -13.539028 -3.146058 --86.264868 --0.893696 -2.967342 -8.819992 --11.235022 -0.504319 --0.541901 --2.140775 -0.123051 -1534.572721 -546.439498 --1444.424864 --5459.323939 --52.454952 -2.219270 -76.918333 -88.002989 --6.500313 -1.773176 -11.330731 --0.328410 -0.823224 --1.019337 --1.133545 --0.208611 -2501.324907 -3545.715003 --4608.490130 -2923.155708 --37.981021 --49.641959 -89.134040 --32.647515 -0.496357 -1.676540 -2.419208 -3.122471 --0.954858 --0.733537 -0.793281 --1.504076 --2701.690060 --2248.982987 -5969.829579 --1168.494290 -63.809510 -21.732591 --123.940207 -25.411604 -4.532029 --3.357758 --5.109263 -0.202613 --0.339567 -0.932445 --0.052674 --0.099175 +POD_coefficients: 304 +-3.756145 +915.036866 +-370.882412 +-141.278301 +97.138781 +-59.237709 +9.978819 +87.208596 +-10.943366 +14.385053 +-2.245510 +0.779605 +-0.138280 +114.298377 +-2632.011029 +-868.138442 +-1038.222895 +2431.743008 +32.017366 +139.475051 +29.153383 +39.155395 +-190.025470 +-16.363070 +18.695245 +13.392082 +12.854322 +7.312343 +1.677312 +-9.236639 +-2.227022 +0.137983 +6.448134 +-0.385925 +0.271922 +0.111023 +-1.264504 +-0.711589 +449.854760 +-500.045121 +552.500656 +-1638.244872 +-1311.611130 +-24.759779 +-13.945572 +-40.076207 +44.683348 +35.947686 +-0.429545 +16.807084 +-1.941941 +26.120172 +28.548942 +-1.780324 +-1.908697 +4.280384 +-5.852357 +-11.518334 +0.285224 +0.210958 +-1.153268 +0.744728 +2.765199 +-365.496121 +892.171239 +616.372680 +-809.030655 +-241.620068 +60.340357 +-50.219786 +-89.380361 +47.696930 +12.385315 +-11.306362 +-0.466480 +20.909422 +0.768963 +-0.296904 +-1.434543 +0.089642 +-3.273495 +1.085592 +1.626779 +0.063424 +0.501701 +-0.025258 +-1.127260 +-0.619244 +-949.904565 +11176.190144 +1039.103002 +-8712.879364 +11.008960 +-193.378572 +-17.836786 +192.984704 +-1.222065 +0.201159 +-0.297412 +10.195036 +0.118129 +-2.486829 +0.340925 +0.180042 +2065.624906 +11899.375864 +-7133.587017 +-2959.770198 +-36.690872 +-156.658982 +112.895502 +64.058448 +-0.188397 +8.822332 +-2.515379 +0.832330 +-0.808753 +-3.112958 +2.172739 +1.683959 +-4.027398 +4130.481475 +-2196.808994 +-5640.599134 +2.087372 +-34.053571 +35.637344 +106.884760 +0.405356 +6.364494 +-0.010943 +2.712120 +-0.263886 +-0.604429 +0.790930 +1.092749 +593.962713 +-2784.978456 +-1100.822142 +4423.987389 +-20.026709 +47.243380 +34.800041 +-101.486918 +-1.912053 +-0.111203 +3.998776 +-2.767314 +-0.189513 +0.793266 +-0.405017 +-1.116336 +4.808794 +86.983293 +-10.892769 +14.418835 +-2.305344 +0.734975 +-0.098547 +170.986963 +-54.126259 +-23.641999 +28.157039 +-15.185617 +2.919836 +-185.863773 +-1165.677882 +-1256.875726 +1133.909756 +814.739845 +9.897580 +31.321870 +40.412014 +-39.204498 +-50.868499 +3.270285 +19.578595 +12.683223 +-13.441589 +2.022419 +1.483107 +-4.388036 +0.944609 +3.110019 +-2.163702 +0.160518 +-0.197697 +-1.121361 +1.024163 +2.077613 +-78.450943 +15.692224 +1379.698343 +-267.948371 +-631.505151 +0.762350 +-28.381520 +-104.314485 +40.729427 +54.966237 +4.535877 +13.738747 +2.994393 +-10.950840 +-4.058204 +1.099710 +-1.782475 +3.173624 +2.605025 +-1.835176 +0.063388 +0.124455 +-0.881478 +-0.703919 +0.712691 +-566.976235 +363.909387 +-300.511138 +-1421.595077 +-1083.269679 +45.549828 +-7.798361 +24.343595 +71.828237 +60.794350 +-2.099838 +-9.821252 +-6.487770 +9.427038 +6.384200 +-0.836024 +3.533183 +2.740755 +-3.602108 +-3.862687 +-0.122999 +-0.147077 +-0.378789 +-0.233067 +0.445734 +-237.616904 +442.987918 +2104.056672 +-2383.193967 +0.587597 +-6.358477 +-17.814333 +72.325027 +-0.422080 +1.198227 +3.257239 +6.944705 +0.255203 +-0.887544 +-0.316351 +0.345711 +-242.892910 +4329.457658 +535.051167 +-4571.445087 +-9.582037 +-62.988688 +20.312004 +169.640653 +-2.787728 +2.114743 +7.272359 +21.209930 +0.905021 +-1.154036 +-1.376331 +-1.148188 +129.323034 +5953.312757 +668.498367 +-83.936533 +3.423705 +-126.968122 +-14.921031 +41.788211 +1.416157 +-5.278275 +-0.463593 +8.009284 +0.030251 +-0.765059 +-0.826332 +0.103578 +147.352085 +4404.526083 +3775.205468 +-2328.163140 +-5.417580 +-107.432622 +-70.185215 +74.892287 +-0.424265 +-6.620156 +-2.180281 +5.588424 +-0.222489 +-0.435211 +0.034084 +0.388565 diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod index be5bf5a0f6..08d3cbd412 100644 --- a/examples/PACKAGES/pod/InP/InP_param.pod +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -11,7 +11,7 @@ rin 0.8 rcut 5.0 # use only for enviroment-adaptive potentials -number_of_environment_clusters 2 +number_of_environment_clusters 1 # principal_components of local descriptors number_of_principal_components 2 diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod index 512f001d97..e02d1be0fc 100644 --- a/examples/PACKAGES/pod/InP/InP_training_analysis.pod +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -1,1932 +1,1932 @@ # Bulk.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 + 1 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 # EOS.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 2 4 100.2503986 -19.34142674 -19.33946215 0.0004911462934 0.04565337993 0.004696 0.00683032275 - 3 4 87.78666244 -18.983314 -18.99216114 0.002211785592 0.1994517896 0.015096 0.03578864207 - 4 4 84.97085209 -18.76411856 -18.75980296 0.001078899101 0.1619953737 0.026416 0.03144648198 - 5 4 82.52133779 -18.50321445 -18.49408247 0.002282994448 0.05130185005 0.036914 0.01477655515 - 6 4 80.35345611 -18.20772333 -18.20222587 0.001374364237 0.07697453041 0.055734 0.003577560935 - 7 4 78.40832856 -17.88843959 -17.88899513 0.0001388848212 0.1519278987 0.063452 0.01476695122 - 8 4 76.64099144 -17.55374275 -17.55730043 0.0008894191713 0.1761697189 0.080334 0.01602096222 - 9 4 75.04528905 -17.21293459 -17.2153404 0.0006014536975 0.1322285491 0.087346 0.007581533627 - 10 4 73.54481067 -16.85374202 -16.85354169 5.008274046e-05 0.04703258375 0.104282 0.009607789754 - 11 4 95.10547773 -19.28948068 -19.30657301 0.004273081486 0.01297651586 0.007376 0.003417210017 - 12 4 91.0912603 -19.16039146 -19.18005062 0.00491478927 0.1328022067 0.009042 0.02366978465 - 13 4 133.5525685 -17.83417618 -17.83772988 0.0008884259479 0.08133474848 0.00984 0.0152016449 - 14 4 103.4647206 -19.31904724 -19.30159325 0.004363498038 0.01221679937 0.004756 0.001243774576 - 15 4 107.3699915 -19.2072034 -19.20780056 0.0001492894487 0.4921796111 0.000514 0.08212016676 - 16 4 112.3942784 -19.05532266 -19.02621709 0.007276392493 0.1111288538 0.00049 0.01861533871 - 17 4 119.5073443 -18.67789715 -18.68388388 0.001496683735 0.02408411035 0.005468 0.003112825921 - 18 8 125 -24.90667002 -24.90732287 8.160608887e-05 5.602273651e-13 0 9.920999207e-14 - 19 8 125.751501 -25.33092267 -25.33111609 2.417801117e-05 7.532687023e-13 0 1.157173316e-13 - 20 8 125 -34.11923907 -34.11351114 0.000715991289 4.627893611e-14 0 6.598408645e-15 - 21 8 126.506008 -25.74589909 -25.74566406 2.937905973e-05 8.27175062e-13 0 1.383314759e-13 - 22 8 127.263527 -26.15173792 -26.1510292 8.859048246e-05 7.793669185e-13 0 1.330290045e-13 - 23 8 128.024064 -26.54857662 -26.54747446 0.0001377699879 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30.75800104 30.75201265 0.001098732015 - 277 8 200.201625 -18.80138851 -18.80113601 3.156192295e-05 30.71880831 30.70416935 0.002452789243 - 278 8 200.201625 -18.5856254 -18.58622087 7.44336902e-05 31.52727871 31.5380751 0.002221169679 - 279 8 200.201625 -18.78464061 -18.78332932 0.0001639112254 30.68607759 30.68923945 0.0007914863831 - 280 8 200.201625 -18.40295688 -18.40404938 0.0001365626706 32.51932735 32.52382115 0.002496662678 - 281 8 200.201625 -18.74587559 -18.74540916 5.830414684e-05 30.93167422 30.92452189 0.001621910447 - 282 8 200.201625 -18.73539361 -18.73534983 5.472757759e-06 30.9867541 30.97910612 0.002036657533 - 283 8 200.201625 -18.81313312 -18.8134127 3.494746608e-05 30.67711351 30.65993833 0.002308328646 - 284 8 200.201625 -18.41679447 -18.41797991 0.0001481795325 32.38864518 32.38768122 0.001261065617 - 285 8 200.201625 -18.53325479 -18.53413003 0.0001094048379 31.87280395 31.87155042 0.001434499209 - 286 8 200.201625 -18.66852187 -18.66826987 3.149967822e-05 31.15535646 31.16861455 0.002309352669 - 287 8 200.201625 -18.60524268 -18.60668646 0.0001804724516 31.62410431 31.62081008 0.002745876033 - 288 8 200.201625 -18.78955751 -18.78856529 0.0001240274343 30.72922886 30.72095906 0.001561719335 - 289 8 200.201625 -18.75256705 -18.75078927 0.0002222229091 30.74062521 30.76438387 0.003433795615 - 290 8 200.201625 -17.70195184 -17.6965478 0.0006755048327 35.59771921 35.60991003 0.003181735236 - 291 8 200.201625 -18.80802362 -18.80734294 8.508522607e-05 30.67561038 30.66240229 0.002364086577 - 292 8 200.201625 -18.44225194 -18.44403239 0.0002225561903 32.20976946 32.21047876 0.001109881285 - 293 8 200.201625 -18.75664883 -18.75459744 0.0002564236711 30.71930642 30.74413719 0.003535612215 - 294 8 200.201625 -18.79679278 -18.79627044 6.52925118e-05 30.72108953 30.70910318 0.0022168548 - 295 8 200.201625 -18.60266398 -18.60324612 7.276771777e-05 31.52006156 31.52149145 0.0006652129252 - 296 8 200.201625 -18.77884159 -18.77797969 0.0001077370506 30.77905199 30.77105182 0.001534801424 - 297 8 200.201625 -17.98640495 -17.98503897 0.0001707474355 34.35603849 34.36653327 0.003114370521 - 298 8 200.201625 -18.36958616 -18.37037378 9.8452521e-05 32.4379119 32.44728299 0.004220197503 - 299 8 200.201625 -17.92536303 -17.92840077 0.0003797171932 34.41509167 34.39992976 0.004446180642 - 300 8 200.201625 -18.70952275 -18.70860148 0.0001151585192 30.94980978 30.96851628 0.002879951919 - 301 8 200.201625 -18.6195553 -18.62007006 6.434470316e-05 31.43745035 31.4396675 0.0007547269467 - 302 8 200.201625 -18.79223938 -18.79181491 5.305835454e-05 30.7486436 30.73621055 0.00227626908 - 303 8 200.201625 -17.47590856 -17.46686581 0.001130343197 36.56541834 36.57228469 0.001932600866 - 304 8 200.201625 -18.31197587 -18.31273123 9.442046852e-05 32.92635489 32.93362227 0.002898182325 - 305 8 200.201625 -18.68732932 -18.68749049 2.014571255e-05 31.20886492 31.20308311 0.00214888223 - 306 8 200.201625 -18.78299059 -18.78234842 8.027097149e-05 30.76548814 30.75647741 0.001744222541 - 307 8 200.201625 -18.61077187 -18.61129142 6.494423607e-05 31.5460438 31.54266348 0.001737612295 - 308 8 200.201625 -18.52822553 -18.52820447 2.63202022e-06 31.74136199 31.75743244 0.004001092035 - 309 8 200.201625 -18.77622489 -18.77505826 0.0001458289447 30.73240011 30.73398918 0.0004943675709 - 310 8 200.201625 -18.57592419 -18.57500616 0.0001147532041 31.51581042 31.53640779 0.004463686967 - 311 8 200.201625 -18.54980192 -18.55015461 4.408608044e-05 31.66083322 31.67509141 0.003341397062 - 312 8 200.201625 -18.37285489 -18.37420108 0.0001682741564 32.66498156 32.67186311 0.002981840088 - 313 8 200.201625 -18.71829784 -18.7179035 4.929295049e-05 31.02171737 31.01949294 0.0008150232528 - 314 8 200.201625 -18.58598652 -18.58658856 7.525483205e-05 31.60259278 31.60336662 0.0007191782616 - 315 8 200.201625 -18.77830156 -18.77718203 0.0001399412743 30.71530178 30.71814784 0.000749065814 - 316 8 200.201625 -18.75426908 -18.75225185 0.0002521536998 30.73100138 30.75561682 0.003504839726 - 317 8 200.201625 -18.77599923 -18.77487112 0.000141013429 30.7608076 30.75754523 0.0006430605668 - 318 8 200.201625 -18.7174896 -18.71489311 0.0003245610209 30.87365942 30.90256808 0.004368900676 - 319 8 200.201625 -18.70590103 -18.70510716 9.923381201e-05 30.98464791 30.99982205 0.002532506726 - 320 8 200.201625 -18.81298916 -18.81319946 2.628715024e-05 30.67962298 30.662448 0.002250166376 - 321 8 200.201625 -18.71899473 -18.72005006 0.0001319158879 31.10757979 31.09704221 0.002918991193 - 322 8 200.201625 -18.79433485 -18.79330401 0.0001288555025 30.68170677 30.67688332 0.000781765055 - 323 8 200.201625 -18.52653855 -18.52778204 0.000155436745 31.95729684 31.95690629 0.002347838966 - 324 8 200.201625 -18.66944435 -18.67017106 9.083847185e-05 31.31427008 31.30774889 0.00257543233 - 325 8 200.201625 -18.31363832 -18.31454982 0.0001139374444 32.68178062 32.68887063 0.004271864548 - 326 8 200.201625 -18.2513159 -18.25209125 9.691870135e-05 33.18599922 33.19261114 0.002641208237 - 327 8 200.201625 -18.26043223 -18.26131527 0.0001103799595 33.14784778 33.15470979 0.002717676319 - 328 8 200.201625 -18.23514519 -18.23576264 7.718160291e-05 33.27151073 33.28122576 0.003282380077 - 329 8 200.201625 -18.57756137 -18.57834149 9.751462257e-05 31.5787859 31.58679659 0.001724701459 - 330 8 200.201625 -18.08145847 -18.08078438 8.426136605e-05 33.9488133 33.96153029 0.003638381627 - 331 8 200.201625 -18.15407624 -18.1541524 9.520588764e-06 33.62574468 33.63615606 0.003303301212 - 332 8 200.201625 -18.80853667 -18.80812943 5.090530131e-05 30.67622126 30.66226658 0.002444640193 - 333 8 200.201625 -18.45813941 -18.45862654 6.089153727e-05 32.05533137 32.06781818 0.003926398951 - 334 8 200.201625 -18.7327459 -18.7335534 0.0001009373727 31.04647226 31.03524619 0.002884971121 - 335 8 200.201625 -18.75489767 -18.7539424 0.0001194089814 30.82351567 30.82626173 0.0007344469363 - 336 8 200.201625 -18.53029806 -18.53130782 0.0001262203137 31.93084323 31.93006002 0.002217395078 - 337 8 200.201625 -18.74429929 -18.7439547 4.30735424e-05 30.93584948 30.92891554 0.001577116922 - 338 8 200.201625 -18.76452092 -18.76303401 0.0001858631847 30.70116071 30.72149267 0.003193359654 - 339 8 200.201625 -18.43491047 -18.4360942 0.0001479661284 32.30956314 32.30814542 0.001044133898 - 340 8 200.201625 -18.78458698 -18.78367204 0.0001143670595 30.75794793 30.74912507 0.001690256968 - 341 8 200.201625 -18.79323575 -18.79244275 9.912474092e-05 30.71794329 30.70862765 0.001760859583 - 342 8 200.201625 -18.29483745 -18.29577447 0.0001171269119 32.96305848 32.96461268 0.001653531158 - 343 8 200.201625 -18.73902177 -18.73895195 8.727239064e-06 30.96922089 30.96153909 0.002002503982 - 344 8 200.201625 -18.69099077 -18.6904893 6.268354199e-05 31.04773461 31.06287081 0.00252799448 - 345 8 200.201625 -18.34029214 -18.34245514 0.0002703754393 32.68333641 32.68013891 0.001627979422 - 346 8 200.201625 -18.81255795 -18.81259133 4.172801752e-06 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0.05102014202 0.00512629644 + 850 216 5415.868678 -1045.590342 -1045.919343 0.001523153797 0.2154320509 0.03612120006 0.005027088157 + 851 216 5415.868678 -1045.590457 -1045.919359 0.001522694831 0.2116925704 0.02945396537 0.004959816538 + 852 216 5415.868678 -1045.590482 -1045.919408 0.001522803801 0.2109244047 0.01787469703 0.005033824487 + 853 216 5415.868678 -1045.590491 -1045.919437 0.001522899309 0.2106636201 0.01385266321 0.005124193707 # aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 854 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 - 855 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 - 856 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 - 857 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 - 858 216 5415.868678 -1042.569411 -1042.750729 0.0008394356153 0.4304067888 0.154138691 0.01049035105 - 859 216 5415.868678 -1042.570746 -1042.751675 0.0008376365908 0.4219609105 0.1271175868 0.01070216641 - 860 216 5415.868678 -1042.571451 -1042.752367 0.0008375723561 0.4181731884 0.07123730969 0.01048081711 - 861 216 5415.868678 -1042.571855 -1042.752493 0.0008362902638 0.4178429372 0.08295995956 0.0105196038 - 862 216 5415.868678 -1042.572376 -1042.752825 0.0008354115479 0.4135973753 0.05721258148 0.0106937817 - 863 216 5415.868678 -1042.572811 -1042.752919 0.0008338293359 0.4106195245 0.06234967692 0.0109292822 - 864 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 - 865 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 - 866 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 - 867 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 - 868 216 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0.001984620491 0.7352771771 0.2784465482 0.0171560637 + 868 216 5415.868678 -1042.321582 -1042.750729 0.001986793446 0.7193992334 0.154138691 0.01680963495 + 869 216 5415.868678 -1042.322636 -1042.751675 0.001986293032 0.7196416437 0.1271175868 0.01672148576 + 870 216 5415.868678 -1042.323531 -1042.752367 0.001985350639 0.7157097062 0.07123730969 0.01674588978 + 871 216 5415.868678 -1042.324043 -1042.752493 0.001983566928 0.7149784256 0.08295995956 0.01685085825 + 872 216 5415.868678 -1042.324679 -1042.752825 0.001982157652 0.7068554096 0.05721258148 0.0169100405 + 873 216 5415.868678 -1042.325226 -1042.752919 0.001980058667 0.6984987004 0.06234967692 0.01703848069 # iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 874 217 5415.868678 -1044.25563 -1044.368209 0.0005187979692 1.504213668 1.590246474 0.008494990556 - 875 217 5415.868678 -1044.301637 -1044.41869 0.0005394141899 0.3548887945 0.04093255819 0.009002040055 - 876 217 5415.868678 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5415.868678 -1044.917594 -1045.147154 0.001057876636 0.7990164255 0.272664719 0.015433689 + 903 217 5415.868678 -1044.920104 -1045.150105 0.001059912251 0.7910800365 0.1577057675 0.01537495497 + 904 217 5415.868678 -1044.921805 -1045.151247 0.001057335714 0.7908373699 0.1509006587 0.01545120428 + 905 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 + 906 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 + 907 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 + 908 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 + 909 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 + 910 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 + 911 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 + 912 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 + 913 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 + 914 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 # iP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 915 217 5415.868678 -1047.887378 -1047.962871 0.0003478941424 0.3065641792 0.1666941805 0.00650326242 - 916 217 5415.868678 -1047.887904 -1047.963557 0.0003486323355 0.2590511058 0.062384911 0.0065510839 - 917 217 5415.868678 -1047.887877 -1047.963554 0.0003487436602 0.2645500881 0.06583336322 0.006574536491 - 918 217 5415.868678 -1047.887996 -1047.963727 0.0003489926532 0.2576715256 0.04913103115 0.006582794294 - 919 217 5415.868678 -1047.887982 -1047.96383 0.0003495293104 0.2648869295 0.06683339966 0.006613397055 - 920 217 5415.868678 -1047.888053 -1047.963947 0.0003497394366 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0.3863922592 0.5078419856 0.02171016302 - 1148 64 1604.70183 -309.8750118 -309.8258097 0.0007687836044 1.55271619 2.20380512 0.05011784282 - 1149 64 1604.70183 -309.8764077 -309.8275635 0.0007631913741 1.54633483 2.20431713 0.05091057754 - 1150 64 1604.70183 -309.8772896 -309.828368 0.0007644007942 1.533790028 2.20988047 0.05251740869 - 1151 64 1604.70183 -309.8770558 -309.8282987 0.0007618292895 1.541431938 2.205565897 0.05151548331 - 1152 64 1604.70183 -309.8777093 -309.8292816 0.0007566818361 1.538650243 2.200711234 0.05137007245 - 1153 64 1604.70183 -309.8796458 -309.8322164 0.0007410847213 1.530376912 2.185999735 0.05095057731 - 1154 64 1604.70183 -309.8835214 -309.8380237 0.0007109007105 1.513604984 2.156043025 0.05008854142 - 1155 64 1604.70183 -309.8911126 -309.8493878 0.0006519495995 1.48025854 2.094604659 0.04827445456 - 1156 64 1604.70183 -309.9057231 -309.8711276 0.0005405546291 1.413924708 1.974304378 0.04475694665 - 1157 64 1604.70183 -309.9326905 -309.9105879 0.0003453522359 1.282795104 1.739494388 0.03909586707 - 1158 64 1604.70183 -309.6050774 -309.6153095 0.0001598762135 0.3257813505 0.3247832504 0.01611071313 - 1159 64 1604.70183 -309.977415 -309.9735887 5.978652174e-05 1.031265328 1.308701431 0.03032882773 - 1160 64 1604.70183 -310.028986 -310.0361345 0.0001116954503 0.6689610598 0.8981766384 0.02505568215 - 1161 64 1604.70183 -310.0336342 -310.0386054 7.76754823e-05 0.6480090117 0.9679520871 0.02880439287 - 1162 64 1604.70183 -310.0434758 -310.0539583 0.0001637895501 0.5970450161 0.8749575048 0.02620802947 - 1163 64 1604.70183 -310.0668792 -310.0904039 0.0003675727105 0.4788929156 0.6430068668 0.01877273694 - 1164 64 1604.70183 -310.0862421 -310.1198924 0.000525786248 0.5088550562 0.6616123356 0.01917611005 - 1165 64 1604.70183 -310.0990403 -310.1379828 0.0006084773785 0.4233840646 0.4935629591 0.01240320014 - 1166 64 1604.70183 -310.1153545 -310.1566017 0.0006444876654 0.3651903406 0.5032513707 0.01669224071 - 1167 64 1604.70183 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0.004984637247 - 1177 64 1604.70183 -310.1423451 -310.1859591 0.000681468407 0.09510381105 0.08070849483 0.004954353439 - 1178 64 1604.70183 -310.1426755 -310.1863376 0.0006822197817 0.08681883465 0.04493171576 0.004778629152 - 1179 64 1604.70183 -310.1426646 -310.1863486 0.0006825631555 0.08549591387 0.03516103194 0.004652638368 - 1180 64 1604.70183 -309.6114216 -309.6188774 0.0001164969204 0.3058863063 0.2627178404 0.01430271499 - 1181 64 1604.70183 -310.1428018 -310.1864675 0.0006822769334 0.08372095498 0.025736163 0.00453725522 - 1182 64 1604.70183 -310.1428787 -310.1865067 0.0006816868825 0.08527991019 0.0378189683 0.00460568588 - 1183 64 1604.70183 -310.1429797 -310.1865935 0.0006814657391 0.08149725078 0.02376550031 0.00434850789 - 1184 64 1604.70183 -310.1430553 -310.1866387 0.0006809916862 0.07971445183 0.02528965919 0.004233622778 - 1185 64 1604.70183 -310.1431433 -310.1866817 0.0006802885 0.07595019666 0.01685182506 0.004121080076 - 1186 64 1604.70183 -310.143205 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1196 64 1604.70183 -310.0586363 -310.066808 0.0001276826253 0.4087705211 0.01985463832 0.0227986575 - 1197 64 1604.70183 -310.0584513 -310.0668162 0.00013070307 0.4090048519 0.02495493993 0.02288347487 - 1198 64 1604.70183 -310.0580685 -310.066846 0.0001371492791 0.4091847557 0.01344916451 0.02303104093 - 1199 64 1604.70183 -310.0580512 -310.0668458 0.0001374155426 0.409177168 0.01412536219 0.02304306721 - 1200 64 1604.70183 -310.0512251 -310.0551585 6.145997979e-05 0.5019992332 0.357326643 0.02317618988 - 1201 64 1604.70183 -310.0570328 -310.0589913 3.060177673e-05 0.4258692293 0.2588645421 0.02415501562 - 1202 64 1604.70183 -310.0589727 -310.0618428 4.484501334e-05 0.4091284099 0.1650632833 0.02315058278 - 1203 64 1604.70183 -310.0600931 -310.0632792 4.978325022e-05 0.4083304153 0.1621634578 0.02223467215 - 1204 64 1604.70183 -310.060956 -310.0647059 5.859289624e-05 0.4004597679 0.1048719784 0.02212463267 - 1205 64 1604.70183 -310.0612334 -310.0654337 6.562971778e-05 0.4022416306 0.11110601 0.02311160486 - 1206 64 1604.70183 -310.0609827 -310.0661409 8.059643951e-05 0.4044796404 0.0545589596 0.0227234083 - 1207 64 1604.70183 -310.060765 -310.066204 8.498441741e-05 0.4072248654 0.05988659423 0.02260929338 + 1136 64 1604.70183 -309.5939749 -309.5645615 0.0004595844058 1.042481962 1.174034422 0.04230934198 + 1137 64 1604.70183 -309.6874613 -309.6192877 0.001065213663 0.7106288561 0.2107551128 0.02879652225 + 1138 64 1604.70183 -309.7092957 -309.6178884 0.001428239714 0.8449996686 0.3533983686 0.02922896373 + 1139 64 1604.70183 -309.7578271 -309.6208873 0.002139684438 1.099469749 0.8490534251 0.03107201495 + 1140 64 1604.70183 -309.8528476 -309.7123879 0.002194683284 1.37279268 1.843144508 0.03966207599 + 1141 64 1604.70183 -309.7939091 -309.7689498 0.000389989035 1.65001414 2.44211318 0.071667575 + 1142 64 1604.70183 -309.8870529 -309.8072173 0.001247431644 1.410933438 2.164385201 0.05176980126 + 1143 64 1604.70183 -309.8611062 -309.8197081 0.0006468441883 1.487036798 2.255019865 0.06269289964 + 1144 64 1604.70183 -309.8811366 -309.8236384 0.0008984089001 1.435099033 2.203594228 0.05692002977 + 1145 64 1604.70183 -309.8809852 -309.8238835 0.0008922145475 1.435348376 2.20362982 0.05701200061 + 1146 64 1604.70183 -309.8805037 -309.8245826 0.000873766029 1.436237894 2.203531171 0.05726841126 + 1147 64 1604.70183 -309.6268622 -309.6085506 0.000286119352 0.7444745074 0.5078419856 0.02942035253 + 1148 64 1604.70183 -309.8794933 -309.8258097 0.0008388056284 1.437980235 2.20380512 0.05779115605 + 1149 64 1604.70183 -309.8769301 -309.8275635 0.0007713527711 1.442682302 2.20431713 0.05881236131 + 1150 64 1604.70183 -309.8698617 -309.828368 0.0006483385207 1.456639361 2.20988047 0.06076841279 + 1151 64 1604.70183 -309.8745659 -309.8282987 0.0007229249008 1.447218673 2.205565897 0.05956045903 + 1152 64 1604.70183 -309.8751502 -309.8292816 0.0007166965932 1.444468625 2.200711234 0.05942732844 + 1153 64 1604.70183 -309.876894 -309.8322164 0.0006980870326 1.436264194 2.185999735 0.05904323675 + 1154 64 1604.70183 -309.8803882 -309.8380237 0.0006619456023 1.419646393 2.156043025 0.05824731629 + 1155 64 1604.70183 -309.8872064 -309.8493878 0.0005909150198 1.386801415 2.094604659 0.05657607995 + 1156 64 1604.70183 -309.9002551 -309.8711276 0.0004551168635 1.322171922 1.974304378 0.05339947698 + 1157 64 1604.70183 -309.9240776 -309.9105879 0.0002107757394 1.19776339 1.739494388 0.04709599765 + 1158 64 1604.70183 -309.6353053 -309.6153095 0.0003124340142 0.6515553087 0.3247832504 0.0256553114 + 1159 64 1604.70183 -309.9624219 -309.9735887 0.0001744802149 0.9779995459 1.308701431 0.037387175 + 1160 64 1604.70183 -310.0017011 -310.0361345 0.0005380220477 0.7796196518 0.8981766384 0.02552330356 + 1161 64 1604.70183 -310.0036433 -310.0386054 0.0005462838527 0.8044175135 0.9679520871 0.02733703179 + 1162 64 1604.70183 -310.0147022 -310.0539583 0.0006133766872 0.7631750769 0.8749575048 0.02497782373 + 1163 64 1604.70183 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0.0006022333986 0.2066238608 0.0378189683 0.0110066539 + 1183 64 1604.70183 -310.1481849 -310.1865935 0.0006001338932 0.2013276347 0.02376550031 0.0110268911 + 1184 64 1604.70183 -310.1483978 -310.1866387 0.0005975145907 0.1965173334 0.02528965919 0.01112111085 + 1185 64 1604.70183 -310.1485247 -310.1866817 0.0005962046546 0.1944791722 0.01685182506 0.01104102169 + 1186 64 1604.70183 -310.1486108 -310.1866935 0.0005950416497 0.1933466436 0.02352505679 0.01109009851 + 1187 64 1604.70183 -309.6583744 -309.6208955 0.0005856069534 0.5397504393 0.1627840742 0.02637764289 + 1188 64 1604.70183 -309.6654669 -309.6203363 0.0007051655972 0.5676374975 0.1825192619 0.02582782848 + 1189 64 1604.70183 -309.6719257 -309.620892 0.0007974018076 0.6002586829 0.1336064543 0.0260690822 + 1190 64 1604.70183 -309.6806101 -309.6193699 0.0009568793986 0.6689305421 0.2090184596 0.02873655977 + 1191 64 1604.70183 -309.5605312 -310.0309165 0.007349769088 0.9967984799 0.8565470368 0.03475570827 + 1192 64 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0.0383699539 + 1202 64 1604.70183 -309.59541 -310.0618428 0.007288011917 0.6766241768 0.1650632833 0.03708462068 + 1203 64 1604.70183 -309.5977426 -310.0632792 0.007274008781 0.6640417246 0.1621634578 0.03569625237 + 1204 64 1604.70183 -309.5997339 -310.0647059 0.007265188474 0.6591233782 0.1048719784 0.03582841076 + 1205 64 1604.70183 -309.602011 -310.0654337 0.007240978769 0.6580053225 0.11110601 0.03612368852 + 1206 64 1604.70183 -309.6041829 -310.0661409 0.007218093489 0.6471700661 0.0545589596 0.03548022544 + 1207 64 1604.70183 -309.6048764 -310.066204 0.007208243064 0.6443892186 0.05988659423 0.03526912734 # s_aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1208 64 1604.70183 -306.8694252 -306.8765446 0.0001112410853 1.273677454 1.550741673 0.02661390837 - 1209 64 1604.70183 -306.9508516 -306.9635484 0.0001983869449 0.3618107772 0.08313926166 0.01943347518 - 1210 64 1604.70183 -306.9506918 -306.9641139 0.0002097204029 0.3582906755 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0.03608271186 + 1222 64 1604.70183 -306.8893942 -306.9613685 0.001124598956 0.6405257704 0.1314812763 0.03706073008 + 1223 64 1604.70183 -306.892665 -306.9618848 0.00108155889 0.6283523874 0.191630116 0.0400332208 + 1224 64 1604.70183 -306.8920247 -306.9622122 0.001096679517 0.6294900254 0.1490140669 0.03915852092 + 1225 64 1604.70183 -306.8905945 -306.9634019 0.001137615579 0.6415643672 0.07684625941 0.03832476246 # s_iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1226 65 1604.70183 -308.1308656 -307.9990581 0.002027808169 3.312358129 3.441754242 0.03974328903 - 1227 65 1604.70183 -308.4935077 -308.4144059 0.001216950455 0.2204746211 0.08997623964 0.01140787215 - 1228 65 1604.70183 -308.493964 -308.4146382 0.00122039707 0.2242597828 0.1092471882 0.0117793535 - 1229 65 1604.70183 -308.4946624 -308.4154013 0.001219402251 0.2216749387 0.06911367211 0.0112958167 - 1230 65 1604.70183 -308.4949721 -308.415618 0.00122083348 0.2263222867 0.08345509896 0.01117642419 - 1231 65 1604.70183 -308.4956655 -308.4161263 0.001223680138 0.2216498002 0.05432206118 0.01121938548 - 1232 65 1604.70183 -308.4959321 -308.4162335 0.001226132502 0.2225245932 0.06705929869 0.01146979478 - 1233 65 1604.70183 -308.4964861 -308.4165185 0.001230271527 0.2191140119 0.04128920457 0.01133223525 - 1234 65 1604.70183 -308.4965166 -308.41652 0.001230717188 0.2193697587 0.04492898089 0.0113556754 - 1235 65 1604.70183 -308.4969748 -308.4167061 0.001234902225 0.2186184326 0.03427145373 0.01127119188 - 1236 65 1604.70183 -308.497109 -308.4167327 0.001236558333 0.2193059385 0.04208936552 0.01127431555 - 1237 65 1604.70183 -308.4112135 -308.3156704 0.00146989468 0.8674572204 1.095651338 0.02566664461 - 1238 65 1604.70183 -308.4976901 -308.4169299 0.001242464643 0.2175999269 0.03151013935 0.01107750138 - 1239 65 1604.70183 -308.4978286 -308.416954 0.001244224368 0.2176249533 0.03865944535 0.01106188349 - 1240 65 1604.70183 -308.4985279 -308.4170952 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0.264032255 0.02043092322 # s_vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1724 63 1604.70183 -300.8723028 -300.8419004 0.0004825781913 0.5919257853 1.051115235 0.0296832186 - 1725 63 1604.70183 -300.9174195 -300.9042829 0.0002085173075 0.1593923513 0.03525655982 0.007697598142 - 1726 63 1604.70183 -300.9174584 -300.9042834 0.0002091260776 0.1590664293 0.0375543632 0.007675024251 - 1727 63 1604.70183 -300.91774 -300.9043871 0.0002119517829 0.1545375006 0.02279477012 0.007877604761 - 1728 63 1604.70183 -300.9179292 -300.9044126 0.0002145491977 0.1520651145 0.02889282738 0.008071067773 - 1729 63 1604.70183 -300.9180703 -300.9044777 0.0002157551921 0.1512814453 0.01859520366 0.008064848509 - 1730 63 1604.70183 -300.9181228 -300.9044856 0.0002164629143 0.1513791847 0.02383622137 0.008105781338 - 1731 63 1604.70183 -300.8935481 -300.8798081 0.0002180965908 0.3648971846 0.4768100719 0.01266566334 - 1732 63 1604.70183 -300.8996649 -300.8874447 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0.1928511178 0.01489305758 + 1791 63 1604.70183 -300.9109095 -300.9051512 9.140157697e-05 0.2768393762 0.1334998331 0.01491896934 + 1792 63 1604.70183 -300.8321169 -300.8505367 0.0002923770173 0.5785218336 0.6213955083 0.02714631748 + 1793 63 1604.70183 -300.9118402 -300.9051298 0.0001065143525 0.2734345566 0.1256294185 0.01462922205 + 1794 63 1604.70183 -300.9142913 -300.9048357 0.0001500889137 0.2662055405 0.1107049978 0.0140471456 + 1795 63 1604.70183 -300.8440127 -300.8676537 0.0003752540021 0.5188296138 0.4282552364 0.02256069977 + 1796 63 1604.70183 -300.8532979 -300.8785697 0.0004011402898 0.5278871227 0.4623712699 0.0227838742 + 1797 63 1604.70183 -300.863168 -300.8902517 0.0004299000778 0.4598577172 0.2758713346 0.01977563895 + 1798 63 1604.70183 -300.8685231 -300.8946842 0.0004152557315 0.4364253572 0.2591136678 0.01977263307 + 1799 63 1604.70183 -300.8732153 -300.8986431 0.0004036150994 0.3865565469 0.1411599181 0.01802091784 + 1800 63 1604.70183 -300.8747138 -300.8991785 0.0003883282527 0.3761178388 0.1663823221 0.01804171093 # s_vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1801 62 1604.70183 -294.9385683 -294.8464567 0.001485670141 1.070426487 1.936865193 0.05832736336 - 1802 62 1604.70183 -295.0705782 -295.0536882 0.0002724198054 0.3624041614 0.08041896133 0.01963926036 - 1803 62 1604.70183 -295.0704293 -295.0537321 0.0002693099321 0.3620463001 0.07305595364 0.01964684254 - 1804 62 1604.70183 -295.0716759 -295.0540018 0.0002850655322 0.3582152084 0.04177577511 0.01975957494 - 1805 62 1604.70183 -295.0721706 -295.0539914 0.0002932129582 0.3575191311 0.04851777377 0.0198828349 - 1806 62 1604.70183 -295.0730857 -295.0539856 0.0003080664453 0.3525004676 0.02910152903 0.02030540824 - 1807 62 1604.70183 -295.0733378 -295.053941 0.0003128511795 0.3514460169 0.03746575669 0.02046967407 - 1808 62 1604.70183 -295.0738899 -295.053892 0.0003225470666 0.3521410904 0.0277012169 0.02039113108 - 1809 62 1604.70183 -295.0742257 -295.0538036 0.0003293891195 0.3528522531 0.03202675709 0.0203202678 - 1810 62 1604.70183 -295.0742842 -295.0537477 0.0003312333821 0.3585752922 0.02262651179 0.02016194721 - 1811 62 1604.70183 -295.0742797 -295.0537638 0.0003309004845 0.3578913432 0.01969124237 0.0201639346 - 1812 62 1604.70183 -295.0039716 -294.970757 0.0005357204805 0.588483367 0.805841392 0.02738146314 - 1813 62 1604.70183 -295.0168707 -294.9904052 0.0004268640653 0.4884776218 0.5736876726 0.02074884478 - 1814 62 1604.70183 -295.0277991 -295.005392 0.0003614046279 0.4135424974 0.4288010958 0.02026721394 - 1815 62 1604.70183 -295.0424207 -295.0199643 0.0003622001151 0.3512778184 0.4788589248 0.02591946034 - 1816 62 1604.70183 -295.0500146 -295.0334233 0.0002676017096 0.3197418822 0.3523211178 0.02273450206 - 1817 62 1604.70183 -295.0594535 -295.0457463 0.0002210826094 0.3810912578 0.364632667 0.02147135949 - 1818 62 1604.70183 -295.0666031 -295.0529039 0.0002209545043 0.3619881179 0.1424499642 0.02036414153 - 1819 62 1604.70183 -295.0678908 -295.0528367 0.000242806795 0.371273357 0.1613427988 0.02102055327 - 1820 62 1604.70183 -295.6995041 -295.7667974 0.001085376687 0.7718776505 1.241933429 0.05454121159 - 1821 62 1604.70183 -295.733087 -295.8428527 0.001770415429 0.4798311746 0.06042308731 0.02671878367 - 1822 62 1604.70183 -295.7329801 -295.8430049 0.001774594039 0.4878913252 0.06690064222 0.02662084527 - 1823 62 1604.70183 -295.7333145 -295.8432599 0.001773313175 0.4779135277 0.03776811079 0.02623670892 - 1824 62 1604.70183 -295.7333306 -295.8432638 0.001773114885 0.4771541964 0.04101536582 0.02619082297 - 1825 62 1604.70183 -295.7331776 -295.8433898 0.001777616595 0.4780591163 0.02632908316 0.02634369778 - 1826 62 1604.70183 -295.732997 -295.8434206 0.001781026452 0.4795050998 0.03543869754 0.02648807263 - 1827 62 1604.70183 -295.7325301 -295.8435125 0.00179003847 0.4810159225 0.02411023484 0.02637407109 - 1828 62 1604.70183 -295.7322751 -295.8435306 0.001794443786 0.4820591695 0.03077112026 0.02632112555 - 1829 62 1604.70183 -295.7318992 -295.8436004 0.001801632153 0.4806814579 0.01562662785 0.02645908945 - 1830 62 1604.70183 -295.7317727 -295.8436057 0.001803756998 0.4803517715 0.01708384052 0.02653112154 - 1831 62 1604.70183 -295.7198453 -295.8167845 0.001563536512 0.5702782055 0.4894330363 0.03355708777 - 1832 62 1604.70183 -295.7214065 -295.8230259 0.001639021218 0.5587419052 0.3758007258 0.02850077613 - 1833 62 1604.70183 -295.7256184 -295.8292232 0.001671044153 0.5228417758 0.2702858705 0.02738668964 - 1834 62 1604.70183 -295.7300066 -295.83394 0.001676344112 0.4899442968 0.3148796555 0.03022012438 - 1835 62 1604.70183 -295.7310707 -295.8386637 0.001735371325 0.4943681628 0.1730625895 0.02770489643 - 1836 62 1604.70183 -295.7302203 -295.8399442 0.001769741077 0.5200616762 0.1749793019 0.02582518841 - 1837 62 1604.70183 -295.7320332 -295.8416248 0.00176760572 0.4887794742 0.1010047833 0.02626277216 - 1838 62 1604.70183 -295.7328397 -295.8420227 0.001761016484 0.4720341106 0.1152879517 0.02696498176 - 1839 62 1604.70183 -294.9503176 -294.8382597 0.00180738598 1.162778457 2.058118771 0.06100981888 - 1840 62 1604.70183 -295.1100337 -295.0875434 0.0003627463297 0.4212661204 0.1272566374 0.02319987604 - 1841 62 1604.70183 -295.110917 -295.0877404 0.0003738154065 0.427766498 0.1535920653 0.02344718653 - 1842 62 1604.70183 -295.1137645 -295.0897485 0.000387354187 0.4089831454 0.0919085924 0.02334214118 - 1843 62 1604.70183 -295.1150225 -295.0902028 0.0004003180639 0.4047008548 0.1148826245 0.02340651135 - 1844 62 1604.70183 -295.1161077 -295.0912372 0.0004011369028 0.403464847 0.07476920569 0.02383037368 - 1845 62 1604.70183 -295.1161169 -295.091241 0.0004012234927 0.4034944091 0.07566021039 0.02384093953 - 1846 62 1604.70183 -295.1160879 -295.0919271 0.0003896901333 0.4061485448 0.05720549079 0.02345929956 - 1847 62 1604.70183 -295.1157846 -295.0923212 0.0003784422998 0.4124588093 0.08758261141 0.02320442386 - 1848 62 1604.70183 -295.1158543 -295.0928299 0.0003713621018 0.4122995555 0.05949483075 0.02320208454 - 1849 62 1604.70183 -295.1157515 -295.0932507 0.0003629162114 0.414448951 0.05423584132 0.0233362537 - 1850 62 1604.70183 -295.0249841 -294.981282 0.0007048723698 0.6928444803 0.9234967041 0.03133917843 - 1851 62 1604.70183 -295.1161256 -295.0935197 0.0003646116394 0.4122516273 0.03621646964 0.02343793875 - 1852 62 1604.70183 -295.1165406 -295.0937106 0.0003682258473 0.4103645234 0.04645181891 0.02366340269 - 1853 62 1604.70183 -295.1171254 -295.0938805 0.0003749170932 0.4058873933 0.03076074258 0.0235992141 - 1854 62 1604.70183 -295.1173472 -295.093914 0.0003779545489 0.4042779745 0.03399974318 0.02360602196 - 1855 62 1604.70183 -295.1174937 -295.0939969 0.0003789807092 0.4055330752 0.02214248645 0.02365115914 - 1856 62 1604.70183 -295.117599 -295.0940078 0.0003805029258 0.4071696485 0.03072664822 0.02374413115 - 1857 62 1604.70183 -295.1177133 -295.0940237 0.0003820896372 0.40777421 0.01965117363 0.02365736507 - 1858 62 1604.70183 -295.1177533 -295.0940064 0.0003830144895 0.4082616683 0.02250610148 0.0235808823 - 1859 62 1604.70183 -295.0413596 -295.0077715 0.0005417429196 0.5960706055 0.6723254144 0.02492811137 - 1860 62 1604.70183 -295.0567579 -295.0284846 0.0004560221107 0.5102767664 0.4990357282 0.02217867935 - 1861 62 1604.70183 -295.0748176 -295.0474413 0.0004415536376 0.4750931764 0.5617965412 0.02618008829 - 1862 62 1604.70183 -295.0872166 -295.0650615 0.0003573400344 0.4273416109 0.3763318358 0.02277362311 - 1863 62 1604.70183 -295.095891 -295.0746943 0.0003418821263 0.4733790243 0.4005004763 0.02318018701 - 1864 62 1604.70183 -295.1043742 -295.083709 0.0003333100309 0.4199726465 0.1971474907 0.02299193042 - 1865 62 1604.70183 -295.1061287 -295.0842832 0.0003523481036 0.4302909458 0.2301211223 0.02360391922 + 1801 62 1604.70183 -294.967269 -294.8464567 0.001948585542 1.218594517 1.936865193 0.07018029793 + 1802 62 1604.70183 -295.0806436 -295.0536882 0.0004347645129 0.4790963373 0.08041896133 0.02586782233 + 1803 62 1604.70183 -295.0802926 -295.0537321 0.0004283959526 0.4769041746 0.07305595364 0.0258122895 + 1804 62 1604.70183 -295.0822803 -295.0540018 0.0004561052536 0.4827606062 0.04177577511 0.02617160781 + 1805 62 1604.70183 -295.0831152 -295.0539914 0.000469739054 0.4862781165 0.04851777377 0.02636293026 + 1806 62 1604.70183 -295.0847253 -295.0539856 0.0004958013462 0.4859136314 0.02910152903 0.02721655326 + 1807 62 1604.70183 -295.0851906 -295.053941 0.0005040246194 0.4862233145 0.03746575669 0.02747318556 + 1808 62 1604.70183 -295.086573 -295.053892 0.000527113189 0.4912871924 0.0277012169 0.02755718343 + 1809 62 1604.70183 -295.0874571 -295.0538036 0.0005427990155 0.4947365012 0.03202675709 0.02757966265 + 1810 62 1604.70183 -295.088283 -295.0537477 0.0005570205494 0.4985004953 0.02262651179 0.02774139402 + 1811 62 1604.70183 -295.0881959 -295.0537638 0.0005553555804 0.4980341751 0.01969124237 0.02772475653 + 1812 62 1604.70183 -295.029949 -294.970757 0.0009547111204 0.7396593226 0.805841392 0.04335307548 + 1813 62 1604.70183 -295.0386647 -294.9904052 0.0007783788295 0.6635536744 0.5736876726 0.03643231585 + 1814 62 1604.70183 -295.0444806 -295.005392 0.0006304616882 0.5736119942 0.4288010958 0.03344168028 + 1815 62 1604.70183 -295.0497502 -295.0199643 0.0004804185195 0.4468914738 0.4788589248 0.03319479855 + 1816 62 1604.70183 -295.051136 -295.0334233 0.0002856900303 0.4129207423 0.3523211178 0.02798731759 + 1817 62 1604.70183 -295.0579837 -295.0457463 0.0001973759741 0.4728624277 0.364632667 0.02226013541 + 1818 62 1604.70183 -295.0715446 -295.0529039 0.0003006558012 0.4519891411 0.1424499642 0.02461646586 + 1819 62 1604.70183 -295.0754716 -295.0528367 0.0003650790921 0.4598050135 0.1613427988 0.02601902778 + 1820 62 1604.70183 -295.6437398 -295.7667974 0.001984800094 1.10195924 1.241933429 0.07065151044 + 1821 62 1604.70183 -295.6584303 -295.8428527 0.002974554285 0.9059331848 0.06042308731 0.05397685964 + 1822 62 1604.70183 -295.6569524 -295.8430049 0.003000846568 0.9094526182 0.06690064222 0.05432289368 + 1823 62 1604.70183 -295.6564402 -295.8432599 0.003013219838 0.9086009059 0.03776811079 0.0541820023 + 1824 62 1604.70183 -295.6563652 -295.8432638 0.00301449326 0.9086703241 0.04101536582 0.054160884 + 1825 62 1604.70183 -295.6562995 -295.8433898 0.003017586444 0.9083231051 0.02632908316 0.05437986763 + 1826 62 1604.70183 -295.6561762 -295.8434206 0.003020072199 0.9084150115 0.03543869754 0.05456229908 + 1827 62 1604.70183 -295.6557949 -295.8435125 0.00302770382 0.9083325981 0.02411023484 0.05431542842 + 1828 62 1604.70183 -295.6555932 -295.8435306 0.003031248379 0.9083652396 0.03077112026 0.05419382015 + 1829 62 1604.70183 -295.6551991 -295.8436004 0.003038730433 0.9077359835 0.01562662785 0.05419804785 + 1830 62 1604.70183 -295.6550667 -295.8436057 0.003040951876 0.9075963678 0.01708384052 0.05421298074 + 1831 62 1604.70183 -295.664811 -295.8167845 0.002451186226 0.9539576067 0.4894330363 0.05676022294 + 1832 62 1604.70183 -295.6653241 -295.8230259 0.002543576532 0.961967493 0.3758007258 0.05332260146 + 1833 62 1604.70183 -295.6695876 -295.8292232 0.002574766946 0.9252537287 0.2702858705 0.05397176603 + 1834 62 1604.70183 -295.6742874 -295.83394 0.002575040718 0.8769868905 0.3148796555 0.05736984617 + 1835 62 1604.70183 -295.6707987 -295.8386637 0.002707500361 0.8783058634 0.1730625895 0.05600168592 + 1836 62 1604.70183 -295.6665405 -295.8399442 0.002796833804 0.8904312834 0.1749793019 0.05515443315 + 1837 62 1604.70183 -295.6633025 -295.8416248 0.002876164849 0.8956085028 0.1010047833 0.05420892945 + 1838 62 1604.70183 -295.6604951 -295.8420227 0.002927864638 0.9024768604 0.1152879517 0.05365638628 + 1839 62 1604.70183 -295.0461536 -294.8382597 0.003353127228 1.37600388 2.058118771 0.0722426867 + 1840 62 1604.70183 -295.1913869 -295.0875434 0.001674894759 0.5384228473 0.1272566374 0.02884678466 + 1841 62 1604.70183 -295.1933445 -295.0877404 0.001703291783 0.5410308342 0.1535920653 0.02886179522 + 1842 62 1604.70183 -295.1981934 -295.0897485 0.001749111136 0.5321531785 0.0919085924 0.02901535344 + 1843 62 1604.70183 -295.2007849 -295.0902028 0.001783582116 0.532304256 0.1148826245 0.02919725649 + 1844 62 1604.70183 -295.2038812 -295.0912372 0.001816838525 0.5270761059 0.07476920569 0.03063718524 + 1845 62 1604.70183 -295.2039131 -295.091241 0.001817292116 0.527025963 0.07566021039 0.03064604276 + 1846 62 1604.70183 -295.204813 -295.0919271 0.001820740937 0.5297851229 0.05720549079 0.03055329227 + 1847 62 1604.70183 -295.2056484 -295.0923212 0.001827857396 0.5355032484 0.08758261141 0.03054308123 + 1848 62 1604.70183 -295.2059688 -295.0928299 0.001824821084 0.5401128075 0.05949483075 0.03048975772 + 1849 62 1604.70183 -295.206207 -295.0932507 0.001821876287 0.5493670609 0.05423584132 0.03047803281 + 1850 62 1604.70183 -295.1209654 -294.981282 0.002252958946 0.8898122487 0.9234967041 0.04631784606 + 1851 62 1604.70183 -295.206517 -295.0935197 0.001822537848 0.5460892841 0.03621646964 0.03069408221 + 1852 62 1604.70183 -295.2068227 -295.0937106 0.001824389222 0.542734279 0.04645181891 0.03110991335 + 1853 62 1604.70183 -295.2068014 -295.0938805 0.001821305057 0.5422880565 0.03076074258 0.03089016668 + 1854 62 1604.70183 -295.2067649 -295.093914 0.001820176712 0.542349488 0.03399974318 0.0308065035 + 1855 62 1604.70183 -295.2065119 -295.0939969 0.001814759313 0.543187373 0.02214248645 0.03079271648 + 1856 62 1604.70183 -295.2062121 -295.0940078 0.001809746082 0.5444369555 0.03072664822 0.03075254079 + 1857 62 1604.70183 -295.2059957 -295.0940237 0.001805998915 0.5439567859 0.01965117363 0.03070015397 + 1858 62 1604.70183 -295.2058711 -295.0940064 0.001804268216 0.5438487704 0.02250610148 0.03064174839 + 1859 62 1604.70183 -295.1332539 -295.0077715 0.002023908989 0.8068517379 0.6723254144 0.04044205226 + 1860 62 1604.70183 -295.1436372 -295.0284846 0.001857301099 0.726806571 0.4990357282 0.03730447148 + 1861 62 1604.70183 -295.1525193 -295.0474413 0.001694807195 0.6685669915 0.5617965412 0.03668230527 + 1862 62 1604.70183 -295.160941 -295.0650615 0.00154644408 0.6192132424 0.3763318358 0.03169576028 + 1863 62 1604.70183 -295.1686478 -295.0746943 0.001515379458 0.6225193398 0.4005004763 0.02822363663 + 1864 62 1604.70183 -295.1809338 -295.083709 0.001568141897 0.5558481764 0.1971474907 0.02853811156 + 1865 62 1604.70183 -295.1849795 -295.0842832 0.001624134492 0.5478577009 0.2301211223 0.02973089184 # vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1866 215 5415.868678 -1036.544852 -1036.518623 0.0001219973795 0.222588612 0.1455333724 0.003905330285 - 1867 215 5415.868678 -1036.551561 -1036.524675 0.0001250494578 0.1540475389 0.04865629092 0.003778815192 - 1868 215 5415.868678 -1036.545869 -1036.519724 0.0001216026072 0.2075115841 0.1182395714 0.003787452361 - 1869 215 5415.868678 -1036.547752 -1036.521456 0.0001223082918 0.1836555683 0.1204748543 0.003866246078 - 1870 215 5415.868678 -1036.548353 -1036.521815 0.0001234325949 0.1802387097 0.1537923189 0.004112114172 - 1871 215 5415.868678 -1036.54901 -1036.522616 0.0001227627559 0.1728669009 0.1181713349 0.00382215829 - 1872 215 5415.868678 -1036.550286 -1036.523741 0.0001234651394 0.1709897471 0.09590202083 0.004009770198 - 1873 215 5415.868678 -1036.550694 -1036.524159 0.0001234197838 0.1658062308 0.06651800554 0.003693812837 - 1874 215 5415.868678 -1036.551129 -1036.524443 0.0001241213104 0.1639044675 0.06506700127 0.003672321081 - 1875 215 5415.868678 -1036.551394 -1036.524643 0.0001244259594 0.1574004086 0.03789590619 0.003558060565 + 1866 215 5415.868678 -1036.385721 -1036.518623 0.0006181454739 0.2431213524 0.1455333724 0.005585449743 + 1867 215 5415.868678 -1036.384954 -1036.524675 0.0006498644203 0.2141131974 0.04865629092 0.005298888018 + 1868 215 5415.868678 -1036.385739 -1036.519724 0.0006231862619 0.2350127249 0.1182395714 0.00558022234 + 1869 215 5415.868678 -1036.385501 -1036.521456 0.0006323449343 0.2251498173 0.1204748543 0.005807889219 + 1870 215 5415.868678 -1036.385252 -1036.521815 0.0006351761546 0.2258866846 0.1537923189 0.006003328822 + 1871 215 5415.868678 -1036.385021 -1036.522616 0.0006399752265 0.225564357 0.1181713349 0.00572996921 + 1872 215 5415.868678 -1036.384208 -1036.523741 0.0006489888967 0.2372052189 0.09590202083 0.005383629599 + 1873 215 5415.868678 -1036.384316 -1036.524159 0.0006504338837 0.2337800314 0.06651800554 0.005128097078 + 1874 215 5415.868678 -1036.384349 -1036.524443 0.0006516003837 0.2332401009 0.06506700127 0.00494223366 + 1875 215 5415.868678 -1036.3847 -1036.524643 0.0006508968539 0.2225426581 0.03789590619 0.005057773923 # vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1876 214 5415.868678 -1030.756602 -1030.827092 0.000329392429 0.3787503283 0.3690492999 0.01161147081 - 1877 214 5415.868678 -1030.757728 -1030.831236 0.0003434925475 0.3510788738 0.206246824 0.01115836417 - 1878 214 5415.868678 -1030.757389 -1030.832172 0.0003494544436 0.3483387265 0.1753841469 0.0115080525 - 1879 214 5415.868678 -1030.756441 -1030.833731 0.000361167419 0.3487464434 0.1305811393 0.01121590872 - 1880 214 5415.868678 -1030.752123 -1030.835231 0.000388352349 0.373918521 0.1712622619 0.01085578313 - 1881 214 5415.868678 -1030.753319 -1030.835309 0.0003831306624 0.3650058349 0.1384739781 0.01085079022 - 1882 214 5415.868678 -1030.751859 -1030.836422 0.0003951542511 0.3691588659 0.08661607918 0.0103828559 - 1883 214 5415.868678 -1031.318978 -1031.461821 0.0006674893808 0.7477258704 0.2826455022 0.01716047903 - 1884 214 5415.868678 -1031.324955 -1031.465067 0.0006547268399 0.6978459332 0.2065295166 0.01824016763 - 1885 214 5415.868678 -1031.333286 -1031.4678 0.0006285708685 0.6237946137 0.2160317144 0.02013225139 - 1886 214 5415.868678 -1031.333954 -1031.470432 0.0006377498343 0.6372421827 0.1228543654 0.01849922816 - 1887 214 5415.868678 -1031.333629 -1031.471654 0.0006449769186 0.6592371745 0.1258656337 0.01704078104 - 1888 214 5415.868678 -1031.335614 -1031.472689 0.0006405392488 0.6394463924 0.07554789307 0.0179063676 - 1889 214 5415.868678 -1031.337213 -1031.473011 0.0006345706346 0.6217508067 0.110225689 0.01895672233 - 1890 214 5415.868678 -1031.336859 -1031.4736 0.0006389777979 0.6303481137 0.07186162854 0.01847703125 - 1891 214 5415.868678 -1030.785806 -1030.838186 0.0002447633103 0.4569501242 0.4067819182 0.0123820735 - 1892 214 5415.868678 -1030.788573 -1030.843044 0.0002545381743 0.4221914487 0.2451309087 0.01194100274 - 1893 214 5415.868678 -1030.789643 -1030.844175 0.0002548240628 0.4119928889 0.2296418926 0.01281599085 - 1894 214 5415.868678 -1030.789796 -1030.846722 0.0002660104798 0.4096579126 0.1735900426 0.01227911728 + 1876 214 5415.868678 -1030.597359 -1030.827092 0.001073518254 0.6568175171 0.3690492999 0.01630672492 + 1877 214 5415.868678 -1030.594649 -1030.831236 0.001105546444 0.6357718995 0.206246824 0.01610450328 + 1878 214 5415.868678 -1030.590741 -1030.832172 0.001128184383 0.6329547095 0.1753841469 0.01617135952 + 1879 214 5415.868678 -1030.586624 -1030.833731 0.001154706519 0.6228470048 0.1305811393 0.01575729283 + 1880 214 5415.868678 -1030.5743 -1030.835231 0.001219300603 0.6058601727 0.1712622619 0.01462310304 + 1881 214 5415.868678 -1030.577138 -1030.835309 0.001206406606 0.6078505168 0.1384739781 0.01490859397 + 1882 214 5415.868678 -1030.57304 -1030.836422 0.001230754402 0.5944787883 0.08661607918 0.01427945197 + 1883 214 5415.868678 -1031.088369 -1031.461821 0.001745104162 1.034423891 0.2826455022 0.02606354909 + 1884 214 5415.868678 -1031.091074 -1031.465067 0.001747630392 0.999907242 0.2065295166 0.02710930528 + 1885 214 5415.868678 -1031.09438 -1031.4678 0.001744953637 0.9485396147 0.2160317144 0.02943955409 + 1886 214 5415.868678 -1031.088647 -1031.470432 0.001784042903 0.9757802746 0.1228543654 0.02787469069 + 1887 214 5415.868678 -1031.081787 -1031.471654 0.001821808118 1.009795661 0.1258656337 0.02641011556 + 1888 214 5415.868678 -1031.080595 -1031.472689 0.001832216613 0.9991597099 0.07554789307 0.02736561953 + 1889 214 5415.868678 -1031.078947 -1031.473011 0.001841420411 0.9907377343 0.110225689 0.0284576654 + 1890 214 5415.868678 -1031.075049 -1031.4736 0.001862388367 1.000964753 0.07186162854 0.02803219963 + 1891 214 5415.868678 -1030.690705 -1030.838186 0.0006891613824 0.7780721378 0.4067819182 0.0168982804 + 1892 214 5415.868678 -1030.69026 -1030.843044 0.0007139420335 0.7445862609 0.2451309087 0.01688676811 + 1893 214 5415.868678 -1030.6877 -1030.844175 0.0007311904853 0.7279823462 0.2296418926 0.01780383939 + 1894 214 5415.868678 -1030.684575 -1030.846722 0.0007576954633 0.7177751475 0.1735900426 0.01718472416 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod index 6e8407f4d4..c07fbc06c9 100644 --- a/examples/PACKAGES/pod/InP/InP_training_errors.pod +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -2,26 +2,26 @@ -------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- -Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 -EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 -Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 -Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 -aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 -aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 -aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 -iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 -iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 -s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 -s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 -s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 -s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 -s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 -s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 -s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 -s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 -vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 -vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 +Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- -All files 1894 118214 0.000413 0.000614 0.011846 0.020437 +All files 1894 118214 0.001288 0.001855 0.018109 0.032648 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod new file mode 100644 index 0000000000..936925d6b7 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -0,0 +1,63 @@ +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 4166546fa1..936925d6b7 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,124 +1,63 @@ -POD_coefficients: 123 --3.458751 -143.517314 --91.271784 --21.429012 -2.598161 -1.030864 -1.223820 --121.482397 -392.117907 -543.953048 --816.616650 --578.399889 -22.163370 --43.385671 --67.217034 -138.186103 -93.209528 --2.637263 -3.772121 -2.911027 --18.110203 --9.463577 --1.510057 -0.340007 -4.003655 -0.310931 --0.153950 -0.030718 --0.035877 --0.106800 -0.019145 -0.071654 --11.414721 -71.041854 --12.721979 --290.927292 -682.437227 --714.053484 -118.446067 --0.226263 --6.276665 --1.109522 -13.899872 --34.851630 -30.942571 --6.503493 -0.097540 --0.129073 --0.940310 -0.470152 --2.447252 -1.473115 -0.325069 -0.319285 -0.009253 --1.136040 --0.163554 --0.100805 -0.156693 -0.641712 -1.768564 -0.313210 --151.538292 -83.512311 -20.267898 --2.719152 -0.126556 -0.399734 -59.540773 --163.812047 -309.808672 -407.033341 --154.465736 --16.567161 -15.092770 --42.626942 --41.549925 -25.919013 -3.778613 -0.438276 -0.770035 --0.316432 --2.478113 -0.706317 -0.306337 -0.000070 -0.024458 --0.469368 --0.000600 --0.024069 --0.032836 -0.020040 --0.033612 --12.034484 -35.342518 -24.023859 -492.717052 --329.723884 --343.939088 --138.877619 -1.371539 -3.556454 -0.531160 --25.622499 -12.115168 -11.612835 -4.687699 -0.173446 -0.742106 -0.198527 --1.299577 -0.087882 --0.017498 --0.376770 --0.068883 -0.002445 -0.142343 --0.000518 --0.046867 --0.075770 --0.123717 --0.518992 --0.384554 +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 83e482fceb..6924ac3e6c 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -11,7 +11,7 @@ rin 1.0 rcut 5.0 # use only for enviroment-adaptive potentials -number_of_environment_clusters 2 +number_of_environment_clusters 1 # principal_components of local descriptors number_of_principal_components 2 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 9d2f209c1f..b0a8243b11 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896 - 2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574 - 3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567 - 4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923 - 5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422 - 6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414 - 7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013 - 8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531 - 9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228 + 1 64 1191.016129 -754.239768 -754.220443 0.0003019536715 7.114871757 8.398670477 0.1695557832 + 2 64 1191.016129 -753.7481488 -753.865255 0.001829784368 8.386710671 9.134430545 0.1759889315 + 3 64 1191.016129 -754.1045865 -754.0221 0.001288852097 7.745893493 9.017261102 0.1535051337 + 4 64 1191.016129 -754.3352492 -754.279613 0.0008693163237 7.141398358 8.381725092 0.1470272165 + 5 64 1191.016129 -753.7390488 -753.777209 0.0005962536982 8.559864212 9.478314477 0.1599737353 + 6 64 1191.016129 -754.1350606 -754.048643 0.001350275659 7.125973492 8.465317938 0.1492137965 + 7 64 1191.016129 -754.3192932 -754.317603 2.640994023e-05 7.146736476 8.127690491 0.1293428957 + 8 64 1191.016129 -754.0300838 -753.969161 0.0009519190691 8.306786503 9.425464952 0.144726961 + 9 64 1191.016129 -754.1789472 -754.141988 0.0005774880456 7.589147667 8.821346913 0.1562251608 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192 - 11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166 - 12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896 - 13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321 - 14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552 - 15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897 - 16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314 - 17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258 - 18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932 + 10 54 988.0479474 -630.9511271 -631.019667 0.001269257072 16.45090046 16.625876 0.2011388903 + 11 54 988.0479474 -631.6415899 -631.719595 0.00144453882 15.52807832 15.58666626 0.2008905704 + 12 54 988.0479474 -631.1690717 -631.386255 0.004021913114 16.05429981 15.92378883 0.1885050869 + 13 54 988.0479474 -632.5637097 -632.575826 0.0002243754829 14.58341036 14.55977162 0.1840867908 + 14 54 988.0479474 -630.128723 -630.450212 0.005953500291 17.4135469 16.96340726 0.2004262579 + 15 54 988.0479474 -631.5496733 -631.669379 0.002216771672 15.93055416 16.05757315 0.1985387875 + 16 54 988.0479474 -632.2011582 -632.431277 0.004261460157 15.15844179 14.69810718 0.193025243 + 17 54 988.0479474 -630.8938576 -630.960068 0.001226119006 16.03733229 15.99073148 0.1838781855 + 18 54 988.0479474 -623.635469 -623.378198 0.004764277831 24.0443294 24.67640432 0.2554135698 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063 - 20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867 - 21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892 - 22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625 - 23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183 - 24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464 - 25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467 - 26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467 - 27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242 + 19 48 889.0559462 -555.9736438 -555.899463 0.001545434108 5.381668461 6.084617063 0.07848426343 + 20 48 889.0559462 -555.9807201 -555.922478 0.001213376388 5.492407199 6.297071211 0.09272626513 + 21 48 889.0559462 -555.8362146 -555.800269 0.0007488667685 5.538971182 6.021098636 0.08165961852 + 22 48 889.0559462 -556.221859 -556.196151 0.0005355828547 4.650599881 5.127955094 0.06983880934 + 23 48 889.0559462 -555.5903634 -555.488929 0.002113216964 6.316246126 7.050223459 0.09863942093 + 24 48 889.0559462 -556.054531 -556.027926 0.0005542705749 5.144372144 5.611881174 0.07532849334 + 25 48 889.0559462 -556.042969 -555.968399 0.001553542708 5.256474014 5.979217189 0.09018814209 + 26 48 889.0559462 -556.0476229 -556.047132 1.02264757e-05 5.022262418 5.544452585 0.08281260893 + 27 48 889.0559462 -555.7888733 -555.747848 0.0008546946787 5.875149824 6.47892568 0.09188021396 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05 - 29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05 - 30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05 - 31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07 - 32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05 - 33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05 - 34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05 - 35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05 - 36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05 - 37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05 - 38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05 - 39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05 - 40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05 - 41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05 - 42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05 - 43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06 - 44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05 - 45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05 - 46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06 - 47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05 - 48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05 - 49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05 - 50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05 - 51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05 - 52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05 - 53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05 - 54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05 - 55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05 - 56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05 - 57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05 - 58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05 - 59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07 - 60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05 - 61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05 - 62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05 - 63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05 - 64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05 - 65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05 - 66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05 - 67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05 - 68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05 - 69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05 - 70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05 - 71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05 - 72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05 - 73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05 - 74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07 - 75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05 - 76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07 - 77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05 - 78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05 - 79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05 - 80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05 - 81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05 - 82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05 - 83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05 - 84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05 - 85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05 - 86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05 - 87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05 - 88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05 - 89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05 - 90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05 - 91 2 36.53215524 -23.69041038 -23.690097 0.0001566896488 0.000800819059 0.0008730234819 2.45509438e-05 - 92 2 36.28988463 -23.68821971 -23.688402 9.114491667e-05 0.0005973853662 0.000632180354 8.798849334e-06 - 93 2 36.330155 -23.68847499 -23.688669 9.700375974e-05 0.001027728106 0.001092474256 2.64442799e-05 - 94 2 36.65451876 -23.69119399 -23.690538 0.0003279952785 0.0007669956996 0.0008610145179 3.135704811e-05 - 95 2 36.46623662 -23.68991417 -23.689722 9.608645468e-05 0.0005705574359 0.0006251287867 1.358621926e-05 - 96 2 36.73431174 -23.69168283 -23.690581 0.0005509134731 6.323934582e-07 0 2.001035598e-07 - 97 2 36.34544239 -23.68858786 -23.688755 8.356963063e-05 0.0005883578628 0.0006251143895 9.471043776e-06 - 98 2 36.9736935 -23.69138149 -23.689312 0.001034745771 0.0007066329298 0.0008290597083 4.178668599e-05 - 99 2 36.24487417 -23.68726723 -23.687388 6.038705592e-05 0.001077440761 0.001120237475 1.747047954e-05 - 100 2 36.57555586 -23.6912365 -23.690664 0.0002862502209 0.0005537425337 0.0006109402589 1.351319675e-05 - 101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05 - 102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05 - 103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05 - 104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05 - 105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05 - 106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05 - 107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05 - 108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05 - 109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05 - 110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05 - 111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05 - 112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07 - 113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07 - 114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05 - 115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05 - 116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05 - 117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05 - 118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05 - 119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05 - 120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05 - 121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05 - 122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07 - 123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05 - 124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05 - 125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05 - 126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05 - 127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05 + 28 2 36.40799882 -23.68982108 -23.689367 0.0002270388554 0.0006173153829 0.0006222748589 3.412818336e-06 + 29 2 36.47727251 -23.68983848 -23.689888 2.476046779e-05 0.0006122766086 0.0006166052222 2.590948112e-06 + 30 2 36.47184897 -23.68986593 -23.689996 6.503296041e-05 0.0008746372027 0.0008810425642 3.663849801e-06 + 31 2 36.62078348 -23.68949555 -23.690957 0.0007307236292 9.939434046e-07 0 3.979601123e-07 + 32 2 36.71197042 -23.68851035 -23.690521 0.001005322968 0.0005927165677 0.0005982273815 2.567190505e-06 + 33 2 36.77593928 -23.68767046 -23.69038 0.001354770373 0.0005881581552 0.0005925723585 2.074338215e-06 + 34 2 36.36547558 -23.69007983 -23.689202 0.0004389148547 0.0006209499378 0.0006279363025 3.498534274e-06 + 35 2 36.55974375 -23.6893557 -23.690482 0.0005631515421 0.0008538422052 0.0008640138888 4.527563009e-06 + 36 2 36.46414346 -23.68988711 -23.689902 7.445386322e-06 0.0006119039538 0.0006152154094 2.513558215e-06 + 37 2 36.63368821 -23.6891908 -23.690563 0.0006860985596 0.0005988489701 0.0006038725031 1.535212865e-06 + 38 2 36.45345189 -23.69010693 -23.690207 5.003532698e-05 0.001061291046 0.00107369735 5.06572008e-06 + 39 2 36.38484847 -23.68957173 -23.689285 0.0001433642278 0.0008814788535 0.000890013483 3.2395313e-06 + 40 2 36.43347895 -23.69002647 -23.689768 0.0001292329849 0.001070807691 0.001080249045 3.872098934e-06 + 41 2 36.50220719 -23.68945911 -23.68968 0.0001104459034 0.0008614661229 0.0008680034562 2.221301856e-06 + 42 2 36.50719109 -23.69010485 -23.690074 1.54229661e-05 0.001350139768 0.001373818765 1.143299054e-05 + 43 2 36.28428565 -23.68987699 -23.688108 0.0008844971239 0.0006287345635 0.0006336134468 3.327703961e-06 + 44 2 36.3642236 -23.6897877 -23.689241 0.0002733495724 0.0008826646412 0.0008880101351 1.858037344e-06 + 45 2 36.40397469 -23.69027117 -23.68952 0.0003755829434 0.0008819306622 0.0008860011287 1.360861965e-06 + 46 2 36.15958616 -23.68916607 -23.686278 0.001444035119 0.0006386357241 0.0006406777661 2.822539456e-06 + 47 2 36.85012426 -23.68683466 -23.690097 0.001631171409 0.0008336956895 0.0008410160522 2.498295917e-06 + 48 2 36.76983294 -23.68825449 -23.690811 0.001278255347 0.0008379337186 0.0008500070588 5.057356677e-06 + 49 2 36.6630398 -23.68853268 -23.690266 0.0008666581824 0.001023710406 0.001044322747 8.430320373e-06 + 50 2 36.55357619 -23.6899612 -23.690597 0.000317901365 0.001025967982 0.001050833003 1.015083269e-05 + 51 2 36.65271066 -23.6894166 -23.690673 0.0006282018963 0.0005979605296 0.0006038907186 3.12740275e-06 + 52 2 36.56222224 -23.68973914 -23.690551 0.0004059293245 0.0008407335956 0.0008590064028 6.29059838e-06 + 53 2 36.56679849 -23.68989374 -23.690693 0.0003996320113 0.0008422878383 0.0008590110593 6.333586427e-06 + 54 2 36.59811665 -23.68914708 -23.69021 0.0005314600536 0.0008647500677 0.0008730051546 3.307551172e-06 + 55 2 36.34900278 -23.69007909 -23.688943 0.0005680454734 0.000866623272 0.0008800306813 5.954163747e-06 + 56 2 36.74034826 -23.687958 -23.690136 0.001088999378 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36.39164409 -23.68994443 -23.689288 0.0003282147053 0.001391934594 0.001396479144 1.512281983e-06 + 67 2 36.83059874 -23.68751455 -23.690457 0.001471222827 0.0005838782045 0.0005939831647 4.000156387e-06 + 68 2 36.8936692 -23.68679934 -23.689792 0.001496332092 0.0008138408917 0.0008340587509 9.248007837e-06 + 69 2 36.88495742 -23.6870374 -23.690006 0.001484299175 0.0005799611936 0.0005897694465 4.668214423e-06 + 70 2 36.7928657 -23.68783289 -23.690571 0.001369053939 0.0005864446896 0.0005939781141 3.119322479e-06 + 71 2 36.50844234 -23.69025387 -23.690213 2.043307459e-05 0.001087009003 0.001084315452 1.095983692e-06 + 72 2 36.74419477 -23.68837262 -23.690617 0.001122187668 0.0005904477851 0.0006024682564 3.852148718e-06 + 73 2 36.49448266 -23.68936822 -23.689761 0.0001963922799 0.0008741817944 0.0008790688255 3.754672595e-06 + 74 2 36.83933705 -23.68732648 -23.69027 0.001471758804 6.853576005e-07 0 2.049427721e-07 + 75 2 36.5709148 -23.68949725 -23.690599 0.000550876114 0.0006042094999 0.0006137752031 2.806846094e-06 + 76 2 36.67683082 -23.68905345 -23.69061 0.0007782757965 9.039582285e-07 0 3.689274687e-07 + 77 2 36.66115635 -23.68881909 -23.690603 0.0008919537446 0.0008443856837 0.0008590331775 5.777019964e-06 + 78 2 36.25583797 -23.68966161 -23.687908 0.0008768073253 0.0009027129535 0.0009010105438 1.519707511e-06 + 79 2 36.69315685 -23.6884904 -23.690688 0.00109880125 0.000833655946 0.0008470064935 5.213466962e-06 + 80 2 36.46769977 -23.69025919 -23.689988 0.0001355936519 0.0006132993083 0.0006194465272 3.498929034e-06 + 81 2 36.44434113 -23.68998504 -23.689613 0.0001860187586 0.0008647359851 0.0008740732235 5.784809823e-06 + 82 2 36.57453003 -23.68991497 -23.690678 0.0003815172499 0.0006042929299 0.0006123757017 3.579463209e-06 + 83 2 36.54218785 -23.68969209 -23.69017 0.0002389570014 0.0008646207347 0.0008750051428 3.584519606e-06 + 84 2 36.26350252 -23.68977897 -23.687892 0.0009434874404 0.00111721459 0.001112070142 2.099077156e-06 + 85 2 36.49725495 -23.69000301 -23.690132 6.449427224e-05 0.0008483115993 0.000868018433 7.609453431e-06 + 86 2 36.66468316 -23.68895566 -23.690843 0.0009436720969 0.000596266669 0.0006081134763 3.60300613e-06 + 87 2 36.69098146 -23.68863331 -23.690598 0.0009823430881 0.001190611035 0.001217674833 1.00339027e-05 + 88 2 36.7498524 -23.68848668 -23.690656 0.001084659436 0.0005906599393 0.0006024765556 4.413107056e-06 + 89 2 36.72620595 -23.68835653 -23.690254 0.0009487342974 0.001027915429 0.001043496047 6.729807619e-06 + 90 2 36.7046344 -23.6890565 -23.690694 0.0008187486436 0.0005936130323 0.0006010740387 3.384838827e-06 + 91 2 36.53215524 -23.68956015 -23.690097 0.0002684229092 0.0008698237518 0.0008730234819 2.171567134e-06 + 92 2 36.28988463 -23.68992826 -23.688402 0.000763130351 0.0006274188299 0.000632180354 2.59528116e-06 + 93 2 36.330155 -23.6897505 -23.688669 0.0005407489059 0.001086304971 0.001092474256 2.70574859e-06 + 94 2 36.65451876 -23.68888484 -23.690538 0.0008265808998 0.0008468906751 0.0008610145179 4.729527723e-06 + 95 2 36.46623662 -23.68985976 -23.689722 6.887867969e-05 0.0006144576043 0.0006251287867 4.354052528e-06 + 96 2 36.73431174 -23.68861477 -23.690581 0.0009831134723 7.042873074e-07 0 2.230378477e-07 + 97 2 36.34544239 -23.6897464 -23.688755 0.0004957018965 0.0006216312954 0.0006251143895 2.669360327e-06 + 98 2 36.9736935 -23.68573067 -23.689312 0.001790663349 0.0008166045347 0.0008290597083 6.258297673e-06 + 99 2 36.24487417 -23.68982786 -23.687388 0.001219932196 0.00113422659 0.001120237475 5.712296431e-06 + 100 2 36.57555586 -23.68980457 -23.690664 0.0004297171556 0.0006037015015 0.0006109402589 1.751753805e-06 + 101 2 36.94151938 -23.68639201 -23.68941 0.001508997377 0.0005769935199 0.0005883553348 5.341569129e-06 + 102 2 36.45547212 -23.68995114 -23.690035 4.192916492e-05 0.0008734653786 0.0008810062429 2.735257238e-06 + 103 2 36.88496132 -23.68704123 -23.690015 0.001486887176 0.000836497392 0.0008450195264 4.240650299e-06 + 104 2 36.76103389 -23.68848604 -23.690752 0.001132979447 0.0005899803825 0.0005996415596 3.598896446e-06 + 105 2 36.45404349 -23.68958624 -23.689825 0.0001193793821 0.0008697491142 0.0008800215906 3.799260971e-06 + 106 2 36.74654739 -23.68860785 -23.690562 0.0009770746684 0.0008454786194 0.0008560011682 3.733348001e-06 + 107 2 36.74084732 -23.68835546 -23.690622 0.001133272329 0.0008209873728 0.0008390017878 6.251000245e-06 + 108 2 36.33025646 -23.68986236 -23.688764 0.0005491777774 0.0008888925985 0.0008910185183 2.17332635e-06 + 109 2 36.44122368 -23.68996666 -23.690011 2.216977164e-05 0.0006144987893 0.0006194287691 1.534217402e-06 + 110 2 36.25348342 -23.68951809 -23.687696 0.0009110453712 0.00106948221 0.001087589996 7.391851899e-06 + 111 2 36.69693588 -23.68894311 -23.691019 0.001037945304 0.0008428255952 0.0008540035129 4.290318122e-06 + 112 2 36.3425194 -23.69010839 -23.689025 0.0005416940188 6.441401309e-07 0 2.542974732e-07 + 113 2 36.51656499 -23.6893838 -23.689952 0.0002840998321 6.950152607e-07 0 2.727911313e-07 + 114 2 36.71447816 -23.68887269 -23.69061 0.0008686545341 0.0008467945855 0.0008580011655 4.176015257e-06 + 115 2 36.62519495 -23.68972206 -23.690595 0.0004364722545 0.0008643051678 0.0008680069124 1.566974163e-06 + 116 2 36.80154127 -23.68768352 -23.690231 0.001273737991 0.0005856460415 0.0005925892338 3.06485662e-06 + 117 2 36.77742539 -23.68818518 -23.690469 0.0011419116 0.000842615541 0.0008500294113 3.854363961e-06 + 118 2 36.50183296 -23.69003768 -23.690482 0.0002221616947 0.000866528807 0.0008740102974 3.157426634e-06 + 119 2 36.93568763 -23.68590485 -23.689613 0.001854074182 0.0008101552543 0.0008320192305 8.354516214e-06 + 120 2 36.23289183 -23.68971904 -23.687426 0.001146519954 0.00108025617 0.00109577735 6.360023182e-06 + 121 2 36.44295904 -23.68957777 -23.689562 7.887098224e-06 0.0006153253615 0.0006265237426 3.930028944e-06 + 122 2 36.59751671 -23.68979901 -23.6904 0.0003004968343 3.82089167e-07 0 1.551082178e-07 + 123 2 36.76766724 -23.68854201 -23.690561 0.001009494544 0.000589264154 0.0005982273815 3.926880128e-06 + 124 2 37.00025894 -23.68511902 -23.689107 0.001993990094 0.0007962791576 0.0008180073349 7.883394774e-06 + 125 2 36.58722353 -23.68944636 -23.690145 0.0003493219608 0.0008715131438 0.0008740766557 3.795931368e-06 + 126 2 36.79405605 -23.68800403 -23.690482 0.0012389853 0.000587415399 0.0005939983165 2.772075495e-06 + 127 2 36.45320348 -23.68995365 -23.689864 4.482387553e-05 0.0008821697844 0.0008860124153 2.264741356e-06 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.4365399 -46.437936 0.0003490253695 0.0006778763562 0.001265949446 0.0001709209414 - 129 4 74.26852111 -46.43873511 -46.438504 5.777717929e-05 0.0007503851359 0.001492549497 0.0001964708888 - 130 4 74.05957274 -46.43494258 -46.436378 0.0003588561295 0.0004091403196 0.000810592376 0.0001235186477 - 131 4 74.30647158 -46.43878572 -46.441551 0.0006913207875 0.0008401870557 0.001283675193 0.000117670841 - 132 4 73.40902276 -46.41981732 -46.416957 0.0007150811941 0.0007698794521 0.001186145859 0.0001183848728 - 133 4 74.1804881 -46.43741714 -46.440495 0.0007694653618 0.000764535615 0.001212440514 0.0001037058436 - 134 4 74.17596744 -46.43686048 -46.437972 0.0002778801153 0.001042376421 0.002358226452 0.0003211452935 - 135 4 74.73528136 -46.44278872 -46.44586 0.0007678201944 0.0009464853028 0.002033949852 0.0002884495696 - 136 4 74.0787509 -46.435261 -46.435744 0.000120750513 0.000701047998 0.001690849491 0.0002978199749 - 137 4 74.24609528 -46.43826893 -46.438209 1.498150614e-05 0.0006653291189 0.001160049999 0.0001204040155 - 138 4 73.73005434 -46.42836535 -46.42629 0.0005188370146 0.0004160879166 0.0005297018029 2.593986809e-05 - 139 4 74.33993289 -46.43949676 -46.443301 0.0009510596674 0.0008343735689 0.001818421568 0.0002340478921 - 140 4 74.20715045 -46.43767989 -46.439002 0.0003305284497 0.0008756041332 0.001416973535 0.000138076772 - 141 4 73.89686848 -46.43217385 -46.432438 6.603760684e-05 0.0009098901281 0.001010469198 5.849923828e-05 - 142 4 73.27773838 -46.41574396 -46.412654 0.0007724896281 0.001208930824 0.001801959766 0.000163826793 - 143 4 74.40027968 -46.44010931 -46.443231 0.0007804219166 0.0006479839207 0.001691590967 0.0002097109297 - 144 4 73.86123747 -46.43173129 -46.431513 5.457318322e-05 0.001155222461 0.001680544852 0.0001244918437 - 145 4 73.96908649 -46.43368132 -46.435608 0.0004816703497 0.0006901785796 0.0009593039143 6.512547442e-05 - 146 4 74.18717232 -46.43781824 -46.437689 3.231087952e-05 0.0007610880958 0.001217708504 0.0001332916958 - 147 4 73.76897316 -46.42901321 -46.428447 0.0001415522382 0.0008290742779 0.002060081552 0.0003002656668 - 148 4 73.9161373 -46.4326492 -46.432255 9.855071193e-05 0.0005720819518 0.0006274201144 5.005366155e-05 - 149 4 74.36502962 -46.43936432 -46.442315 0.0007376709082 0.0008396652585 0.002424436842 0.0004197689306 - 150 4 74.11860796 -46.43651236 -46.436613 2.516036845e-05 0.0004027445072 0.0005321240457 5.236241076e-05 - 151 4 73.86741001 -46.4312477 -46.430825 0.0001056748319 0.0008169191308 0.001399987143 0.0001527015481 - 152 4 73.94132612 -46.43279504 -46.43312 8.124081023e-05 0.0004118950513 0.0007272771136 7.568884217e-05 - 153 4 73.9811119 -46.43412245 -46.434347 5.613857813e-05 0.0006934815469 0.001284451634 0.0001648706819 - 154 4 73.82698041 -46.43048826 -46.430573 2.118574418e-05 0.000721304342 0.001315746176 0.0001459557407 - 155 4 74.70690467 -46.44272265 -46.445665 0.0007355887337 0.000830867335 0.00180789159 0.0002733307738 - 156 4 74.08446722 -46.43517655 -46.435898 0.0001803627697 0.0006852180888 0.001869300939 0.0002597665795 - 157 4 74.25274774 -46.43856918 -46.442107 0.0008844553139 0.0005306212583 0.0006020930161 2.766150774e-05 - 158 4 74.05043726 -46.43504857 -46.434432 0.000154143348 0.0006999023626 0.001092982159 0.0001210519797 - 159 4 74.16653794 -46.43714625 -46.436308 0.0002095629376 0.0009493605386 0.001839150891 0.0002529617689 - 160 4 73.62293094 -46.42564869 -46.423938 0.0004276731361 0.0008587655751 0.001463463016 0.0001897804852 - 161 4 73.74948122 -46.42870613 -46.428115 0.0001477819203 0.0005931538283 0.0008584497656 8.420193161e-05 - 162 4 73.70731572 -46.42771872 -46.4269 0.0002046807972 0.0009469014219 0.001845719914 0.0002469260205 - 163 4 73.59054722 -46.42543123 -46.421142 0.001072308169 0.0009620052068 0.001309150106 8.335904249e-05 - 164 4 73.85798892 -46.43145704 -46.432233 0.0001939901566 0.0005947623483 0.0007253109678 3.2683905e-05 - 165 4 73.86179419 -46.43130921 -46.429408 0.0004753021396 0.0007089743889 0.001068327665 9.801988386e-05 - 166 4 74.58468636 -46.44179134 -46.445145 0.0008384160469 0.000727599272 0.001776038288 0.0002575365623 - 167 4 74.02247797 -46.43433934 -46.435868 0.0003821644998 0.0009755195886 0.002376074704 0.0003777681492 - 168 4 74.20501804 -46.43791767 -46.439663 0.0004363336496 0.0003915596944 0.001119403413 0.0001295508544 - 169 4 73.72492498 -46.42809459 -46.428287 4.810140297e-05 0.001036303887 0.001277000392 6.284262343e-05 - 170 4 73.62492908 -46.42556003 -46.424584 0.0002440066181 0.0006080896398 0.0008032957114 4.880135206e-05 - 171 4 73.28647 -46.41601594 -46.413045 0.0007427346831 0.0008994327002 0.001248322074 8.558617494e-05 - 172 4 74.01119894 -46.43455295 -46.436994 0.0006102631177 0.0007175320236 0.001331939188 0.000194044023 - 173 4 74.45838911 -46.44083906 -46.443604 0.0006912359075 0.0007179005695 0.001177046303 0.0001204148769 - 174 4 74.29439096 -46.43851563 -46.439718 0.0003005917742 6.779735709e-07 0 1.850840692e-07 - 175 4 74.12581885 -46.43647031 -46.435527 0.0002358272884 0.0008623111483 0.0009338393866 6.110995551e-05 - 176 4 73.97170625 -46.43419386 -46.434787 0.0001482856379 0.0008964684767 0.00117329195 5.683970236e-05 - 177 4 74.0799757 -46.43566421 -46.434929 0.000183801417 0.0009666850325 0.001349491756 9.790390672e-05 - 178 4 73.74433679 -46.42848689 -46.426499 0.0004969718736 0.0009439910982 0.001248937949 8.270872203e-05 - 179 4 74.14770713 -46.43636452 -46.437025 0.0001651198263 0.0005651173523 0.000938418883 8.800287474e-05 - 180 4 73.80957625 -46.42984517 -46.428937 0.00022704173 0.0009257049352 0.001286352984 9.212521395e-05 - 181 4 74.32407369 -46.43913513 -46.442516 0.0008452171781 0.0005247762839 0.00094855469 0.000138510299 - 182 4 73.84764949 -46.43111652 -46.428736 0.0005951290806 0.0008203602845 0.001424321593 0.0001535150579 - 183 4 73.97111028 -46.43336044 -46.433359 3.606158838e-07 0.0009045821114 0.001276381604 8.957409536e-05 - 184 4 74.25298337 -46.43837828 -46.438799 0.0001051803124 0.0005671501776 0.0008186940821 5.9584468e-05 - 185 4 74.36513571 -46.43933069 -46.441993 0.000665578083 0.000659139815 0.001887735151 0.0002779916191 - 186 4 74.14572274 -46.43655347 -46.439033 0.0006198812681 0.0005643310555 0.000821568013 6.539805158e-05 - 187 4 74.11964094 -46.43596676 -46.436967 0.0002500605132 0.0007922560128 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0.0002708783628 0.001097827078 0.002440246094 0.0003926910439 - 207 4 74.50981896 -46.44129461 -46.445558 0.001065846715 0.0006199615106 0.00113392416 0.0001347351709 - 208 4 74.19814905 -46.43773076 -46.439106 0.0003438089032 0.0009450786461 0.001830731002 0.0002506276284 - 209 4 74.51720313 -46.44107696 -46.443073 0.0004990097956 0.0003821944024 0.0005766870902 4.411462742e-05 - 210 4 74.29924604 -46.4388913 -46.4397 0.0002021743594 0.000655919615 0.001204174406 0.0001271596208 - 211 4 74.09425795 -46.43581832 -46.436374 0.0001389197185 0.0007783350169 0.001461656594 0.0002175981817 - 212 4 73.73717548 -46.42852468 -46.426557 0.0004919190242 0.000731069721 0.001359624213 0.0001162614315 - 213 4 73.99983876 -46.43362615 -46.434009 9.571351696e-05 0.0008142607396 0.001391131194 0.0001606369741 - 214 4 74.07916779 -46.435195 -46.436262 0.000266750348 0.001049754613 0.002503347159 0.0003291171292 - 215 4 73.94744484 -46.43344752 -46.434505 0.0002643689953 0.0008131240824 0.001041637173 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0.00034823763 + 191 4 74.62704502 -46.44967068 -46.445247 0.001105920867 0.0007554821414 0.001219330964 0.0001118281973 + 192 4 74.54172989 -46.44796221 -46.446044 0.0004795523642 0.0007272499601 0.001305329077 0.0001300944459 + 193 4 74.05152275 -46.43538578 -46.434472 0.0002284439507 0.0007516206255 0.0008323340675 6.16354478e-05 + 194 4 74.415732 -46.4451924 -46.44458 0.0001530995152 0.0005453483715 0.0009744208536 7.801765207e-05 + 195 4 74.3298536 -46.44261807 -46.441776 0.0002105168862 0.0009303424865 0.001339231869 0.0001224604469 + 196 4 74.14951222 -46.43767219 -46.436389 0.0003207973135 0.001073742923 0.001786741168 0.0001836530955 + 197 4 74.58621137 -46.44886332 -46.446416 0.0006118291188 0.000539216868 0.0006588778339 5.733030195e-05 + 198 4 74.93791818 -46.4553124 -46.449806 0.001376600758 0.000993833802 0.002135055034 0.0003001159572 + 199 4 73.6789527 -46.42237113 -46.427189 0.001204468343 0.0008557723942 0.001050788276 5.144154624e-05 + 200 4 73.72666848 -46.42396926 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0.0005766870902 2.649856483e-05 + 210 4 74.29924604 -46.44212608 -46.4397 0.0006065195947 0.0007431032667 0.001204174406 0.0001052956692 + 211 4 74.09425795 -46.43641293 -46.436374 9.731942171e-06 0.0008064192 0.001461656594 0.0002109381646 + 212 4 73.73717548 -46.4244211 -46.426557 0.0005339747042 0.0007876252225 0.001359624213 0.0001150772834 + 213 4 73.99983876 -46.43299349 -46.434009 0.0002538770585 0.0009202380457 0.001391131194 0.0001428509303 + 214 4 74.07916779 -46.43553838 -46.436262 0.0001809045988 0.00118187638 0.002503347159 0.0003102016347 + 215 4 73.94744484 -46.43215124 -46.434505 0.000588441051 0.0009156397335 0.001041637173 3.636515681e-05 + 216 4 74.2021224 -46.43937206 -46.438768 0.0001510156051 0.0008932395654 0.001098285027 7.635401362e-05 + 217 4 74.20389194 -46.43949396 -46.440254 0.0001900097138 0.0005024593802 0.0006069892915 5.592088864e-05 + 218 4 73.66782167 -46.42229787 -46.42286 0.0001405318415 0.0005152726314 0.0007365242698 7.33978531e-05 + 219 4 73.46349993 -46.41360551 -46.418078 0.001118123388 0.001132433091 0.002028412187 0.000232435598 + 220 4 74.30307454 -46.44200406 -46.440513 0.0003727657483 0.0007453124106 0.001158189967 0.0001270673971 + 221 4 73.21819832 -46.40306559 -46.409824 0.001689603747 0.0008129832205 0.001759573812 0.0002263779134 + 222 4 74.35772636 -46.44356288 -46.440329 0.0008084703191 0.0005476676763 0.0009534044263 9.92864519e-05 + 223 4 74.17615527 -46.43837738 -46.43773 0.0001618444378 0.0007021754874 0.000926180328 7.195004284e-05 + 224 4 73.43860935 -46.4128221 -46.416525 0.0009257241101 0.0006236120326 0.0007573664899 4.936853351e-05 + 225 4 74.31356506 -46.44240466 -46.440293 0.000527914935 0.0007419253152 0.0007725386722 1.336277e-05 + 226 4 74.25452523 -46.44123444 -46.43839 0.0007111088236 0.0005560993574 0.0005612022808 9.046659076e-06 + 227 4 74.27331932 -46.44216076 -46.438916 0.0008111897329 0.0007444767412 0.001650878554 0.0002044035839 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972 - 229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867 - 230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525 - 231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354 - 232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256 - 233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663 - 234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866 - 235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096 - 236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569 - 237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619 - 238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629 - 239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668 - 240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241 - 241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336 - 242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828 - 243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049 - 244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767 - 245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365 - 246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858 - 247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824 - 248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053 - 249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679 + 228 24 828.0362386 -278.8565429 -279.068761 0.008842419523 1.256462937 1.756353161 0.051477507 + 229 24 828.0362386 -279.8906758 -279.784296 0.004432490554 0.9837362604 0.9057668891 0.04530614868 + 230 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503433 0.001565946359 0.02630578972 + 231 24 828.0362386 -279.6358344 -279.584238 0.002149848085 1.366344365 1.035572248 0.05866356809 + 232 24 828.0362386 -279.890679 -279.784283 0.00443316818 0.9837290842 0.9056396189 0.04530262093 + 233 24 828.0362386 -279.2626859 -279.302158 0.00164466906 1.823227496 1.771965137 0.06079518696 + 234 24 828.0362386 -279.6168585 -279.55564 0.002550771678 1.594742608 1.405626506 0.05621457826 + 235 24 828.0362386 -279.024762 -279.246939 0.009257376041 1.056637483 0.4813964151 0.05829914373 + 236 24 828.0362386 -279.2626909 -279.302157 0.001644419804 1.823235211 1.771953347 0.06079386829 + 237 24 828.0362386 -279.02461 -279.246935 0.009263540157 1.057239554 0.4809484798 0.05825119217 + 238 24 828.0362386 -279.985518 -279.896025 0.0037288749 0.5432874641 0.01060549839 0.0262491982 + 239 24 828.0362386 -279.6357454 -279.584237 0.002146182283 1.367395655 1.035836121 0.05866152337 + 240 24 828.0362386 -278.9679742 -279.124427 0.006518866753 1.537790203 1.809545887 0.06158995911 + 241 24 828.0362386 -279.3090025 -279.379366 0.002931810503 1.425871851 0.8982692706 0.0597426964 + 242 24 828.0362386 -279.3089672 -279.37937 0.002933449942 1.42610803 0.898081355 0.05974840266 + 243 24 828.0362386 -278.9679713 -279.124427 0.006518987217 1.537779408 1.809523374 0.0615901037 + 244 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503444 0.001570374478 0.02630356435 + 245 24 828.0362386 -279.8927781 -279.79264 0.004172421011 0.9365657748 0.8392614852 0.04790548616 + 246 24 828.0362386 -279.985518 -279.896025 0.003728874899 0.543287463 0.01060243293 0.0262493683 + 247 24 828.0362386 -278.9127231 -279.206496 0.01224053829 0.6560191316 0.005326518563 0.04091282266 + 248 24 828.0362386 -279.6168637 -279.55564 0.002550987356 1.594742102 1.4056319 0.05621528543 + 249 24 828.0362386 -279.892787 -279.79264 0.004172793182 0.9364911788 0.8392625708 0.04790468457 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232 - 251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221 - 252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228 - 253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276 - 254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674 - 255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279 - 256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504 - 257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006 - 258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817 - 259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105 - 260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549 - 261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773 - 262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624 - 263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827 - 264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499 - 265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722 - 266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443 - 267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169 - 268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056 - 269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456 - 270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211 - 271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425 + 250 30 1075.650827 -344.9649922 -345.175835 0.007028094833 1.824275865 1.057395322 0.06767106212 + 251 30 1075.650827 -346.6372632 -346.361714 0.009184971937 1.212446362 1.220284939 0.05182279643 + 252 30 1075.650827 -346.0996792 -345.795524 0.01013850798 2.074559881 2.112860875 0.05606482283 + 253 30 1075.650827 -344.7280032 -345.164602 0.01455329455 2.055943496 1.765832199 0.0545384664 + 254 30 1075.650827 -346.8075692 -346.593523 0.007134872899 0.7292863081 0.01148867129 0.05478897035 + 255 30 1075.650827 -346.6119055 -346.396186 0.007190649998 1.417584921 0.9954683928 0.06448704265 + 256 30 1075.650827 -344.927849 -345.319406 0.01305189861 2.486024431 1.772040852 0.06040783095 + 257 30 1075.650827 -345.4538269 -345.594794 0.004698901737 2.654358849 1.516014157 0.07318786038 + 258 30 1075.650827 -346.0897537 -345.98566 0.003469789702 2.222053757 1.406252265 0.07377712375 + 259 30 1075.650827 -345.5371738 -345.383994 0.005105992678 1.942796632 0.963574308 0.06626680321 + 260 30 1075.650827 -346.8076141 -346.582564 0.007501671616 0.7294986697 0.0126740587 0.05485197859 + 261 30 1075.650827 -345.3513955 -345.452139 0.003358116903 3.516499349 2.787719406 0.0833137189 + 262 30 1075.650827 -346.8075718 -346.593523 0.007134958623 0.7292691472 0.01148834 0.05478819492 + 263 30 1075.650827 -345.4031277 -345.281949 0.004039288726 2.350925681 1.873142686 0.06504602591 + 264 30 1075.650827 -346.0710518 -345.928661 0.004746361529 2.713948369 2.100874472 0.07900703123 + 265 30 1075.650827 -344.7648314 -345.111657 0.0115608538 3.420286553 3.358068319 0.07195512437 + 266 30 1075.650827 -346.6271156 -346.367123 0.008666420776 1.309082813 1.335797131 0.05280237502 + 267 30 1075.650827 -346.8076229 -346.582565 0.00750192922 0.7290652079 0.01254743735 0.05484163416 + 268 30 1075.650827 -344.5588847 -344.91356 0.01182251118 2.831189284 3.441834403 0.07248927965 + 269 30 1075.650827 -346.1710412 -345.836703 0.01114460652 1.76643717 1.608769148 0.05038562968 + 270 30 1075.650827 -344.80319 -344.984307 0.006037234982 2.373757292 2.542628782 0.06899631184 + 271 30 1075.650827 -346.619143 -346.393931 0.00750706759 1.537444349 1.211680725 0.06667728989 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644 - 273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766 - 274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145 + 272 100 2002.996789 -1105.231792 -1105.601723 0.003699309182 31.93365739 31.39853886 0.3605920438 + 273 100 2002.996789 -1100.0483 -1099.673012 0.003752881812 34.04378497 32.03167218 0.3801372404 + 274 100 2002.996789 -1122.950983 -1121.31506 0.01635922878 20.51804501 20.81076453 0.3053008452 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857 - 276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391 - 277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588 - 278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706 - 279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146 - 280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307 - 281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099 + 275 24 828.0362197 -279.9855176 -279.911828 0.003070401068 0.5432872547 0.002753093533 0.02662363109 + 276 48 1756.536679 -553.7206131 -555.359452 0.03414247756 1.327934241 0.003020630398 0.05062757505 + 277 40 1394.433693 -459.4032557 -459.216162 0.004677342867 5.707257775 5.0461364 0.06575510851 + 278 40 1394.433693 -460.9407014 -461.144076 0.005084365239 1.226822831 0.005582740008 0.05122547537 + 279 24 828.0362197 -279.8655607 -279.635146 0.009600610902 1.408375724 1.288799837 0.01913605472 + 280 30 1075.65076 -346.8075686 -346.592525 0.007168120862 0.7292871829 0.008446203407 0.0545558719 + 281 30 1075.65076 -346.0293144 -345.744506 0.009493613698 3.606298321 3.124961367 0.0570139916 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15 - 283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14 - 284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14 - 285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14 - 286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14 - 287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15 - 288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15 - 289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13 - 290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14 - 291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15 - 292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15 - 293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14 - 294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13 - 295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15 - 296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14 - 297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13 - 298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15 - 299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15 - 300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13 - 301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14 - 302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14 - 303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15 - 304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14 - 305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13 - 306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15 - 307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15 - 308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14 - 309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14 - 310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15 - 311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14 + 282 8 300.763 -67.0021096 -66.990732 0.001422200411 2.60703787e-14 0 4.250969508e-15 + 283 8 97.336 -72.96680402 -72.957807 0.001124627087 3.773524369e-13 0 6.23442999e-14 + 284 8 140.608 -94.17243588 -94.145745 0.003336359862 1.552250892e-13 0 2.138296916e-14 + 285 8 148.877 -94.52476758 -94.554682 0.003739302767 1.513273305e-13 0 2.299437315e-14 + 286 8 103.823 -79.4027843 -79.438363 0.004447338001 3.128019921e-13 0 5.076423719e-14 + 287 8 287.496 -69.6488013 -69.627817 0.002623037281 2.303580727e-14 0 3.804919931e-15 + 288 8 226.981 -82.5857428 -82.604907 0.002395525023 1.948385656e-14 0 2.991996515e-15 + 289 8 64 14.91754962 14.89048 0.003383703009 1.311121193e-12 0 2.189143418e-13 + 290 8 157.464 -94.29253765 -94.367599 0.009382668586 7.283093784e-14 0 1.265997243e-14 + 291 8 195.112 -89.21981877 -89.248227 0.003551028811 6.140862651e-14 0 9.766840787e-15 + 292 8 205.379 -87.19055665 -87.211997 0.002680043619 5.806101694e-14 0 9.12591423e-15 + 293 8 166.375 -93.58572576 -93.66897 0.01040552996 6.398102027e-14 0 1.079845551e-14 + 294 8 68.921 -8.066154558 -7.989166 0.009623569715 1.515100764e-12 0 2.355101946e-13 + 295 8 216 -84.9634516 -84.982834 0.002422799416 2.468117965e-14 0 3.808086309e-15 + 296 8 175.616 -92.47115379 -92.536373 0.008152400831 6.796024276e-14 0 1.172118881e-14 + 297 8 74.088 -26.75167825 -26.77612 0.003055218998 1.342705393e-12 0 2.240627737e-13 + 298 8 250.047 -77.53664746 -77.544107 0.0009324425707 3.40035775e-14 0 5.629263689e-15 + 299 8 238.328 -80.09858879 -80.114217 0.00195352648 3.721929684e-14 0 5.33754263e-15 + 300 8 79.507 -42.08958867 -42.143041 0.006681541494 1.01413587e-12 0 1.644620364e-13 + 301 8 185.193 -90.9987096 -91.040671 0.005245175536 7.139606115e-14 0 1.073386579e-14 + 302 8 110.592 -84.43239313 -84.499231 0.00835473392 3.29267204e-13 0 5.241784867e-14 + 303 8 328.509 -61.71305458 -61.825173 0.01401480302 2.758053378e-14 0 4.502714044e-15 + 304 8 125 -91.17544034 -91.156873 0.002320917614 1.58668545e-13 0 2.62899222e-14 + 305 8 85.184 -54.66314958 -54.658744 0.0005506975507 9.547738767e-13 0 1.435990893e-13 + 306 8 274.625 -72.29366775 -72.277255 0.002051593261 2.759011182e-14 0 4.259388108e-15 + 307 8 262.144 -74.92790079 -74.923334 0.0005708486151 3.022510628e-14 0 4.93256115e-15 + 308 8 91.125 -64.83470341 -64.798066 0.004579676092 6.045890849e-13 0 9.477550235e-14 + 309 8 132.651 -93.09990098 -93.048342 0.006444873045 1.661474782e-13 0 2.626190151e-14 + 310 8 314.432 -64.3570834 -64.38702 0.003742074757 2.6627152e-14 0 4.932152342e-15 + 311 8 117.649 -88.30639474 -88.352871 0.005809532749 3.718246964e-13 0 6.108657724e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15 - 313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13 - 314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14 - 315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13 - 316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14 - 317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14 - 318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13 - 319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13 - 320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14 - 321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15 - 322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14 - 323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15 - 324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14 - 325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15 - 326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15 - 327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14 - 328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13 - 329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15 - 330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15 - 331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14 - 332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14 + 312 2 74.088 -16.68511706 -16.763625 0.03925396753 2.808666775e-15 0 8.881784197e-16 + 313 2 13.824 16.36897492 16.314145 0.0274149625 9.181960839e-13 0 3.079018522e-13 + 314 2 27 -21.21187321 -21.209071 0.00140110742 6.815283523e-14 0 2.368474948e-14 + 315 2 21.952 -15.77028649 -15.780524 0.005118757155 1.425491777e-13 0 5.477100255e-14 + 316 2 24.389 -19.01259468 -19.002205 0.005194838855 8.350379207e-14 0 2.592370762e-14 + 317 2 29.791 -22.64605006 -22.620568 0.01274102801 7.263540276e-14 0 2.723747154e-14 + 318 2 15.625 4.054805835 4.096885 0.02103958266 1.238995843e-12 0 3.623767952e-13 + 319 2 10.648 56.26548696 56.26276 0.001363478864 5.516348171e-12 0 1.716959908e-12 + 320 2 46.656 -22.58541599 -22.585113 0.0001514940573 4.899493581e-14 0 1.983598471e-14 + 321 2 50.653 -21.79073835 -21.795501 0.002381327165 1.031970068e-14 0 3.552713679e-15 + 322 2 12.167 33.08450331 33.110078 0.01278734337 3.323639124e-13 0 8.526512829e-14 + 323 2 54.872 -20.87706988 -20.885998 0.004464061509 7.064325638e-15 0 2.433238796e-15 + 324 2 39.304 -23.58125163 -23.601336 0.01004218385 4.143140511e-14 0 1.65793305e-14 + 325 2 42.875 -23.20441311 -23.207313 0.0014499456 5.172829197e-14 0 1.894780629e-14 + 326 2 59.319 -19.88594939 -19.898089 0.0060698064 1.073706784e-14 0 4.255854928e-15 + 327 2 32.768 -23.4251645 -23.405474 0.009845249193 2.610700715e-14 0 8.289665251e-15 + 328 2 17.576 -4.795746708 -4.781324 0.00721135418 2.930611958e-13 0 1.071735293e-13 + 329 2 64 -18.8457274 -18.864936 0.009604298412 3.833084184e-15 0 1.258252761e-15 + 330 2 68.921 -17.77479882 -17.813086 0.01914358791 3.662053439e-15 0 1.184237893e-15 + 331 2 19.683 -11.16052557 -11.197201 0.01833771644 1.393336531e-13 0 5.358676466e-14 + 332 2 35.937 -23.68631823 -23.696705 0.005193382818 2.461392239e-14 0 9.473903143e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14 - 334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17 - 335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15 - 336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14 - 337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14 - 338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15 - 339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17 - 340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14 - 341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18 - 342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14 - 343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17 - 344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14 - 345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15 - 346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18 - 347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17 - 348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14 - 349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17 - 350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15 - 351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14 - 352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13 - 353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14 - 354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17 - 355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15 - 356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14 - 357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15 - 358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14 - 359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14 - 360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15 - 361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14 - 362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17 - 363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15 + 333 4 39.304 -19.05306013 -19.075994 0.005733468451 4.408413042e-13 0 9.403357722e-14 + 334 4 140.608 -34.89181942 -34.873619 0.004550104571 4.205521867e-16 0 7.995930424e-17 + 335 4 97.336 -44.00233081 -43.950003 0.01308195237 1.415232996e-14 0 3.16034264e-15 + 336 4 54.872 -41.09543073 -40.991909 0.02588043152 8.555111775e-14 0 2.113066666e-14 + 337 4 59.319 -43.50775941 -43.453929 0.01345760365 1.271564819e-13 0 2.918043411e-14 + 338 4 103.823 -42.71001322 -42.686077 0.005984056153 8.662687574e-15 0 2.033238291e-15 + 339 4 148.877 -33.23623171 -33.224653 0.002894676947 3.760272681e-15 0 8.828200139e-16 + 340 4 42.875 -26.80205403 -26.862709 0.01516374165 2.367688093e-13 0 5.576442086e-14 + 341 4 195.112 -25.58225558 -25.519883 0.01559314534 9.021233341e-17 0 1.300644336e-17 + 342 4 32.768 3.439112974 3.463071 0.005989506394 3.930877064e-13 0 8.581098794e-14 + 343 4 157.464 -31.61362046 -31.59595 0.004417614868 1.924212144e-15 0 4.524692264e-16 + 344 4 64 -45.0779547 -45.100466 0.005627824292 5.472373328e-14 0 1.295332123e-14 + 345 4 68.921 -46.02881414 -46.052258 0.005860964727 1.17170799e-14 0 2.588328905e-15 + 346 4 166.375 -30.03606118 -30.001189 0.008718044874 2.021501328e-15 0 4.889817521e-16 + 347 4 216 -22.76239183 -22.8504 0.02200204218 1.362657892e-17 0 1.605907726e-18 + 348 4 35.937 -9.17132059 -9.164691 0.001657397395 9.335605084e-13 0 1.959636157e-13 + 349 4 205.379 -24.16544433 -24.150343 0.003775332804 7.126234547e-17 0 9.892218775e-18 + 350 4 74.088 -46.43582521 -46.426795 0.002257552952 4.111390445e-14 0 1.003166541e-14 + 351 4 175.616 -28.50766676 -28.451145 0.01413044051 1.532300669e-14 0 4.243533957e-15 + 352 4 27 40.38767458 40.341566 0.01152714455 1.152275905e-12 0 2.851052558e-13 + 353 4 29.791 19.56248813 19.617912 0.01385596784 1.913277365e-12 0 5.114462095e-13 + 354 4 185.193 -27.02575709 -26.954384 0.01784327272 7.327680688e-17 0 1.026311054e-17 + 355 4 79.507 -46.3711418 -46.323696 0.0118614497 3.760963284e-14 0 9.767365343e-15 + 356 4 85.184 -45.90295967 -45.828947 0.01850316635 4.777396813e-14 0 1.033233938e-14 + 357 4 125 -38.2088673 -38.16029 0.01214432513 1.230604971e-14 0 3.353043138e-15 + 358 4 46.656 -32.88896997 -32.919741 0.007692757204 3.143002556e-13 0 6.911890042e-14 + 359 4 110.592 -41.29854744 -41.272675 0.006468108987 4.280348441e-14 0 1.221890865e-14 + 360 4 117.649 -39.80075561 -39.753322 0.01185840254 7.977033164e-15 0 1.638216837e-15 + 361 4 50.653 -37.5950753 -37.547435 0.01191007619 2.082774854e-13 0 4.787316377e-14 + 362 4 132.651 -36.55944735 -36.52595 0.008374337676 3.607358902e-15 0 8.827652613e-16 + 363 4 91.125 -45.09230604 -45.016087 0.0190547608 1.041675348e-14 0 2.551158559e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 5091938cec..218bbaee87 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723 -Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417 -Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235 -Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031 -Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209 -GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689 -GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519 -Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210 -Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990 -Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.001918 0.003222 0.064003 0.118266 +All files 363 4224 0.003373 0.006207 0.096395 0.176283 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd index a0b3e47342..ead6584951 100644 --- a/examples/PACKAGES/pod/Ta/dump_dd +++ b/examples/PACKAGES/pod/Ta/dump_dd @@ -6,20 +6,20 @@ ITEM: BOX BOUNDS pp pp pp 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] c_dd[100] c_dd[101] c_dd[102] c_dd[103] c_dd[104] c_dd[105] c_dd[106] c_dd[107] c_dd[108] c_dd[109] c_dd[110] c_dd[111] c_dd[112] c_dd[113] c_dd[114] c_dd[115] c_dd[116] c_dd[117] c_dd[118] c_dd[119] c_dd[120] c_dd[121] c_dd[122] c_dd[123] c_dd[124] c_dd[125] c_dd[126] c_dd[127] c_dd[128] c_dd[129] c_dd[130] c_dd[131] c_dd[132] c_dd[133] c_dd[134] c_dd[135] c_dd[136] c_dd[137] c_dd[138] c_dd[139] c_dd[140] c_dd[141] c_dd[142] c_dd[143] c_dd[144] c_dd[145] c_dd[146] c_dd[147] c_dd[148] c_dd[149] c_dd[150] c_dd[151] c_dd[152] c_dd[153] c_dd[154] c_dd[155] c_dd[156] c_dd[157] c_dd[158] c_dd[159] c_dd[160] c_dd[161] c_dd[162] c_dd[163] c_dd[164] c_dd[165] c_dd[166] c_dd[167] c_dd[168] c_dd[169] c_dd[170] c_dd[171] c_dd[172] c_dd[173] c_dd[174] c_dd[175] c_dd[176] c_dd[177] c_dd[178] c_dd[179] c_dd[180] c_dd[181] c_dd[182] c_dd[183] c_dd[184] c_dd[185] c_dd[186] c_dd[187] c_dd[188] c_dd[189] c_dd[190] c_dd[191] c_dd[192] c_dd[193] c_dd[194] c_dd[195] c_dd[196] c_dd[197] c_dd[198] c_dd[199] c_dd[200] c_dd[201] c_dd[202] c_dd[203] c_dd[204] c_dd[205] c_dd[206] c_dd[207] c_dd[208] c_dd[209] c_dd[210] c_dd[211] c_dd[212] c_dd[213] c_dd[214] c_dd[215] c_dd[216] c_dd[217] c_dd[218] c_dd[219] c_dd[220] c_dd[221] c_dd[222] c_dd[223] c_dd[224] c_dd[225] c_dd[226] c_dd[227] c_dd[228] c_dd[229] c_dd[230] c_dd[231] c_dd[232] c_dd[233] c_dd[234] c_dd[235] c_dd[236] c_dd[237] c_dd[238] c_dd[239] c_dd[240] c_dd[241] c_dd[242] c_dd[243] c_dd[244] c_dd[245] c_dd[246] c_dd[247] c_dd[248] c_dd[249] c_dd[250] c_dd[251] c_dd[252] c_dd[253] c_dd[254] c_dd[255] c_dd[256] c_dd[257] c_dd[258] c_dd[259] c_dd[260] c_dd[261] c_dd[262] c_dd[263] c_dd[264] c_dd[265] c_dd[266] c_dd[267] c_dd[268] c_dd[269] c_dd[270] c_dd[271] c_dd[272] c_dd[273] c_dd[274] c_dd[275] c_dd[276] c_dd[277] c_dd[278] c_dd[279] c_dd[280] c_dd[281] c_dd[282] c_dd[283] c_dd[284] c_dd[285] c_dd[286] c_dd[287] c_dd[288] c_dd[289] c_dd[290] c_dd[291] c_dd[292] c_dd[293] c_dd[294] c_dd[295] c_dd[296] c_dd[297] c_dd[298] c_dd[299] c_dd[300] c_dd[301] c_dd[302] c_dd[303] c_dd[304] c_dd[305] c_dd[306] c_dd[307] c_dd[308] c_dd[309] c_dd[310] c_dd[311] c_dd[312] c_dd[313] c_dd[314] c_dd[315] c_dd[316] c_dd[317] c_dd[318] c_dd[319] c_dd[320] c_dd[321] c_dd[322] c_dd[323] c_dd[324] c_dd[325] c_dd[326] c_dd[327] c_dd[328] c_dd[329] c_dd[330] c_dd[331] c_dd[332] c_dd[333] c_dd[334] c_dd[335] c_dd[336] c_dd[337] c_dd[338] c_dd[339] c_dd[340] c_dd[341] c_dd[342] c_dd[343] c_dd[344] c_dd[345] c_dd[346] c_dd[347] c_dd[348] c_dd[349] c_dd[350] c_dd[351] c_dd[352] c_dd[353] 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c_dd[854] c_dd[855] c_dd[856] c_dd[857] c_dd[858] c_dd[859] c_dd[860] c_dd[861] c_dd[862] c_dd[863] c_dd[864] c_dd[865] c_dd[866] c_dd[867] c_dd[868] c_dd[869] c_dd[870] c_dd[871] c_dd[872] c_dd[873] c_dd[874] c_dd[875] c_dd[876] c_dd[877] c_dd[878] c_dd[879] c_dd[880] c_dd[881] c_dd[882] c_dd[883] c_dd[884] c_dd[885] c_dd[886] c_dd[887] c_dd[888] c_dd[889] c_dd[890] c_dd[891] c_dd[892] c_dd[893] c_dd[894] c_dd[895] c_dd[896] c_dd[897] c_dd[898] c_dd[899] c_dd[900] c_dd[901] c_dd[902] c_dd[903] c_dd[904] c_dd[905] c_dd[906] c_dd[907] c_dd[908] c_dd[909] c_dd[910] c_dd[911] c_dd[912] c_dd[913] c_dd[914] c_dd[915] c_dd[916] c_dd[917] c_dd[918] c_dd[919] c_dd[920] c_dd[921] c_dd[922] c_dd[923] c_dd[924] c_dd[925] c_dd[926] c_dd[927] c_dd[928] c_dd[929] c_dd[930] c_dd[931] c_dd[932] c_dd[933] c_dd[934] c_dd[935] c_dd[936] c_dd[937] c_dd[938] c_dd[939] c_dd[940] c_dd[941] c_dd[942] c_dd[943] c_dd[944] c_dd[945] c_dd[946] c_dd[947] c_dd[948] c_dd[949] c_dd[950] c_dd[951] c_dd[952] c_dd[953] c_dd[954] c_dd[955] c_dd[956] c_dd[957] c_dd[958] c_dd[959] c_dd[960] c_dd[961] c_dd[962] c_dd[963] c_dd[964] c_dd[965] c_dd[966] c_dd[967] c_dd[968] c_dd[969] c_dd[970] c_dd[971] c_dd[972] c_dd[973] c_dd[974] c_dd[975] c_dd[976] c_dd[977] c_dd[978] c_dd[979] c_dd[980] c_dd[981] c_dd[982] c_dd[983] c_dd[984] c_dd[985] c_dd[986] c_dd[987] c_dd[988] c_dd[989] c_dd[990] c_dd[991] c_dd[992] c_dd[993] c_dd[994] c_dd[995] c_dd[996] c_dd[997] c_dd[998] c_dd[999] c_dd[1000] c_dd[1001] c_dd[1002] c_dd[1003] c_dd[1004] c_dd[1005] c_dd[1006] c_dd[1007] c_dd[1008] c_dd[1009] c_dd[1010] c_dd[1011] c_dd[1012] c_dd[1013] c_dd[1014] c_dd[1015] c_dd[1016] c_dd[1017] c_dd[1018] c_dd[1019] c_dd[1020] c_dd[1021] c_dd[1022] c_dd[1023] c_dd[1024] c_dd[1025] c_dd[1026] c_dd[1027] c_dd[1028] c_dd[1029] c_dd[1030] c_dd[1031] c_dd[1032] c_dd[1033] c_dd[1034] c_dd[1035] c_dd[1036] c_dd[1037] c_dd[1038] c_dd[1039] c_dd[1040] c_dd[1041] c_dd[1042] c_dd[1043] c_dd[1044] c_dd[1045] c_dd[1046] c_dd[1047] c_dd[1048] 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-0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 +ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] 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c_dd[2330] c_dd[2331] c_dd[2332] c_dd[2333] c_dd[2334] c_dd[2335] c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] 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-0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld index 38ef4d6446..c0c396bbb2 100644 --- a/examples/PACKAGES/pod/Ta/dump_ld +++ b/examples/PACKAGES/pod/Ta/dump_ld @@ -6,20 +6,20 @@ ITEM: BOX BOUNDS pp pp pp 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] c_ld[62] c_ld[63] c_ld[64] c_ld[65] c_ld[66] c_ld[67] c_ld[68] c_ld[69] c_ld[70] c_ld[71] c_ld[72] c_ld[73] c_ld[74] c_ld[75] c_ld[76] c_ld[77] c_ld[78] c_ld[79] c_ld[80] c_ld[81] c_ld[82] c_ld[83] c_ld[84] c_ld[85] c_ld[86] c_ld[87] c_ld[88] c_ld[89] c_ld[90] c_ld[91] c_ld[92] c_ld[93] c_ld[94] c_ld[95] c_ld[96] c_ld[97] c_ld[98] c_ld[99] c_ld[100] c_ld[101] c_ld[102] c_ld[103] c_ld[104] c_ld[105] c_ld[106] c_ld[107] c_ld[108] c_ld[109] c_ld[110] c_ld[111] c_ld[112] c_ld[113] c_ld[114] c_ld[115] c_ld[116] c_ld[117] c_ld[118] c_ld[119] c_ld[120] c_ld[121] c_ld[122] -1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 -2 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 -3 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 -4 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 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-25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 +ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] +1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 +2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 +3 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 +4 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 328.812 2.42867 110.719 2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 +5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 +6 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 +7 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 +8 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 +9 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 +10 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 +11 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 +12 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 +13 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 +14 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 +15 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 +16 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat index 4b9223da3a..52afa49001 100644 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -1,53 +1,53 @@ # Time-averaged data for fix gdd # TimeStep Number-of-rows -# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] +# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] 0 49 -1 16 70.7277 173.124 -163.439 152.639 -283.013 90.2585 617.106 1.79668 206.729 2.75743 125.362 3695.41 1.65196 1233.77 3.62193 742.305 3306.37 21.626 1107.51 22.1754 675.165 2877.11 47.8854 967.859 40.2821 590.662 9886.1 19.7751 3307.56 23.2977 1993.84 5388.08 15.8516 1805.04 5.45334 24.1971 5.58303 607.723 78894.8 35.0395 26340 11.6985 77.2638 11.7357 8807.88 -67155.2 -430.17 -22492.8 -144.816 -445.508 -142.368 -7569.1 54324.3 912.697 18277.4 329.673 766.397 320.538 6207.78 47076.9 281067 68.7747 168.344 -158.925 148.422 -275.2 87.7664 600.065 1.74692 201.021 2.68107 121.901 3593.39 1.60624 1199.71 3.52188 721.812 3215.04 21.0285 1076.92 21.5622 656.515 2797.6 46.558 941.114 39.1665 574.338 9613.26 19.231 3216.28 22.6552 1938.81 5239.29 15.4127 1755.19 5.30229 23.527 5.42837 590.941 76716.9 34.0698 25612.9 11.3748 75.1298 11.411 8564.74 -65299.9 -418.28 -21871.4 -140.813 -433.187 -138.434 -7359.98 52822.6 887.39 17772.2 320.528 745.166 311.647 6036.16 45777 273307 -2 0 -0.868675 0.599888 -2.90105 -7.20136 -5.12272 5.27625 -16.3404 -1.59346 -6.43223 -0.766075 -4.41914 26.1896 -1.13751 5.60943 -1.19171 1.00516 81.7413 -10.8687 22.9687 -5.50146 12.76 -276.161 22.9666 -99.6452 7.91947 -64.0875 361.737 -16.9919 114.925 -14.1191 61.5962 -229.445 -14.6731 -85.2317 -4.9257 -7.43373 -4.98612 -34.319 856.495 -24.1774 219.062 -8.53902 -24.9057 -8.72887 28.5786 -1439.01 174.012 -399.418 59.4653 87.3704 59.6 -82.3658 -7945.32 407.18 -2801.12 131.966 119.963 127.452 -1039.47 -2851.85 -5572.26 -0.843588 0.586556 -2.82063 -7.0012 -4.98837 5.13003 -15.8786 -1.54988 -6.25118 -0.745365 -4.29507 25.553 -1.10616 5.48333 -1.15901 0.994914 79.4244 -10.5712 22.3144 -5.35036 12.3964 -268.526 22.3266 -96.8919 7.69866 -62.3195 352.109 -16.5278 111.873 -13.7317 59.9688 -223.008 -14.2717 -82.8454 -4.79107 -7.23229 -4.84981 -33.361 835.065 -23.511 213.751 -8.30341 -24.2222 -8.48811 28.0344 -1396.96 169.264 -387.615 57.8383 84.9814 57.9713 -79.8311 -7726.07 395.814 -2723.84 128.268 116.602 123.886 -1010.8 -2772.14 -5410.84 -3 0 -0.664129 1.83247 -0.325192 -9.0165 -10.5228 5.55303 -11.3596 -0.677332 -3.7628 -1.6063 -2.11452 79.9996 0.811548 26.8793 -0.66575 16.5484 23.2835 -13.8895 6.96322 -15.0333 3.78103 -340.439 -32.7659 -112.626 -20.26 -68.9943 748.727 -3.37269 245.719 -3.17252 148.373 -147.213 -6.10653 -48.9283 -2.00903 -14.4319 -2.24214 -16.1049 2596.04 17.7173 870.44 5.78559 -13.3798 5.82253 293.464 -998.841 278.532 -317.895 95.1586 297.41 88.0867 -93.3039 -9665.09 -651.785 -3212.81 -210.529 -417.203 -219.21 -1063 -1700.24 1121.99 -0.606046 1.87956 -0.405045 -8.6814 -10.3944 5.44804 -10.6982 -0.657664 -3.54244 -1.5607 -1.98554 79.8911 0.790163 26.8384 -0.645584 16.5138 24.3834 -13.4933 7.3551 -14.605 4.03241 -329.403 -31.8423 -108.967 -19.6813 -66.7557 733.847 -3.27669 240.872 -3.07779 145.443 -140.103 -5.92942 -46.5577 -1.95063 -14.0225 -2.1773 -15.3173 2569.53 17.2501 861.487 5.63337 -12.9721 5.66919 290.405 -1005.57 270.594 -320.619 92.4467 288.942 85.5725 -94.6044 -9367.1 -633.427 -3113.65 -204.592 -405.315 -213.034 -1030.11 -1626.62 1251.82 -4 0 0.62461 -1.06131 1.26358 7.81385 5.80491 -5.5232 11.0579 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-43.0422 -14.1305 -85.0108 8481.42 -53.7336 2741.3 -19.0828 -58.4176 -18.9143 856.958 4454.24 546.337 1360.2 175.266 393.624 171.522 373.695 -10841.2 -1465.82 -3625.51 -552.793 -1332.12 -533.04 -1215.66 -7179.44 1354.09 +42 0 1.23696 -4.89658 -5.3795 11.0413 20.0586 -1.01802 21.207 1.47105 7.61205 3.08435 4.86125 -207.038 -1.11358 -69.3014 -0.145401 -41.515 189.783 -2.18261 63.1888 7.59692 31.4375 418.958 70.8797 143.73 47.0552 96.4346 -1366.35 9.19544 -439.542 23.7668 -259.289 272.686 13.2142 95.7928 5.28121 27.9317 5.40405 35.202 -6566.02 -24.9434 -2196.39 -8.76199 -4.65794 -8.44744 -737.354 -4980.48 13.3887 -1668.91 19.6206 -172.548 18.9038 -564.824 11953.7 1449.73 4085.97 517.257 964.114 516.343 1424.77 3116.57 -6876.39 +43 0 -0.347463 -1.74948 -10.2265 -17.9637 -13.7608 26.0206 -6.71702 0.00353559 -2.01042 0.00642563 -0.962177 -72.8645 -0.552821 -25.705 -2.78329 -16.3519 365.439 -20.5195 118.465 -20.6171 64.68 -669.464 43.1347 -212.495 12.8716 -123.903 971.869 5.95807 336.502 4.60171 206.768 -96.5751 0.0550831 -29.841 0.581951 0.320846 0.965128 -8.20024 -2274.86 -12.1818 -789.461 -4.41215 -59.8836 -4.79579 -284.862 -9695.3 351.664 -3177.19 127.791 369.05 130.221 -1025.93 -18709.5 758.391 -6039.05 327.261 190.405 309.632 -1869.66 -1225.81 -9681.96 +44 0 1.81607 -4.60233 -2.20061 8.98917 19.6259 -3.05995 33.2588 1.61194 13.7713 2.4339 10.0444 -194.331 3.69497 -59.1161 1.8142 -31.8685 106.948 -21.7538 38.751 -13.6532 24.6549 363.774 29.8915 138.805 38.891 97.5572 -1324.95 9.6874 -422.1 14.4709 -242.63 456.024 14.8891 176.173 5.24378 22.6 5.72405 75.1022 -6154.35 77.911 -1932.22 26.3085 37.1709 25.92 -565.21 -3773.22 427.271 -1317.26 143.007 263.329 139.333 -478.328 11001.2 635.116 4027.23 252.594 798.528 238.706 1594.07 5549.25 -562.095 +45 0 -2.28383 5.71347 1.39389 -16.9199 -25.301 5.71186 -40.3047 -2.66191 -14.3527 -4.93071 -9.70116 241.361 -4.85049 79.3619 -6.39618 47.5119 -54.52 -12.3778 -16.8126 -17.4809 -11.2581 -657.178 -52.7957 -233.359 -45.2823 -153.699 1703.67 -35.398 559.255 -24.636 333.821 -533.737 -24.0955 -186.278 -8.13845 -44.1344 -8.60176 -67.9859 7647.63 -101.86 2527.3 -33.7212 -133.939 -33.6319 828.011 1603.79 251.51 515.3 101.404 352.198 82.2715 161.95 -19221.2 -1116.39 -6715.87 -395.635 -956.34 -388.434 -2440.55 -6285.82 536.379 +46 0 -2.08239 4.71136 1.1566 -14.193 -15.7643 3.71861 -36.9667 -3.46806 -14.2982 -3.28243 -9.98848 198.709 -3.49483 62.7812 -3.33413 35.3873 -46.8656 -9.07879 -25.1851 -6.19032 -16.989 -544.465 -26.061 -195.345 -27.4887 -127.374 1062.75 -49.8142 329.114 -26.7181 188.867 -492.348 -31.1283 -181.907 -11.899 -29.9271 -11.3636 -72.8378 6285.46 -73.3022 2023.15 -24.1081 -69.4101 -24.1281 626.329 1419.39 195.685 661.611 50.9512 136.971 62.0284 344.904 -15751.8 -594.446 -5542.4 -245.772 -599.603 -236.364 -2051.84 -5830.86 -994.268 +47 0 0.522636 -0.067163 1.89477 -0.88386 -2.89163 2.38384 9.98143 1.62545 4.25047 -0.0796047 3.20772 -2.4561 1.92247 1.64014 0.353972 2.96617 -50.8576 14.1349 -15.9229 5.2009 -6.11197 -15.8043 -21.6047 -16.8806 6.76501 -14.1515 209.378 9.48013 51.885 4.36444 26.5115 141.75 14.6417 55.3639 4.90848 -0.152061 4.99267 23.8357 -65.5993 41.2769 30.4906 14.9549 7.61959 14.4725 44.9648 765.289 -283.839 234.628 -84.7862 -108.593 -86.0147 62.1286 71.906 -392.025 -189.948 -146.88 128.156 -124.61 -214.033 1776.78 4398.41 +48 0 0.897917 -2.54751 2.55785 19.2035 21.3915 -16.9319 14.7353 0.292086 4.75312 1.95445 3.13352 -108.974 -0.206422 -37.4117 2.34789 -22.5424 -117.802 29.178 -36.3138 27.19 -19.2897 695.297 32.0485 232.811 8.71269 145.338 -1506.12 -13.5142 -496.603 -2.16286 -301.831 180.904 2.60858 58.7905 0.482766 17.2001 0.907472 18.5889 -3496.85 -5.05099 -1189.52 -1.70555 49.0581 -1.56906 -412.065 3989.57 -583.746 1269.43 -212.013 -555.668 -195.127 380.752 18959.6 685.915 6356.17 235.724 251.28 222.109 2143.24 1968.47 -1171.56 +49 0 -0.220961 -0.948372 -3.58304 1.08001 4.45625 2.57092 -4.22096 -0.961047 -2.08315 -0.118499 -0.953615 -41.352 -3.20948 -16.7826 -2.69925 -10.4931 117.124 -0.247009 40.6346 5.73642 24.6245 45.1734 21.4611 13.8275 7.4414 6.57662 -314.81 16.4057 -111.851 15.6483 -71.1075 -59.9264 -8.03309 -25.8428 -2.76361 -0.730972 -2.68206 -12.5968 -1351.74 -68.4205 -514.525 -23.0659 -57.803 -22.6362 -214.599 -2728.9 9.07232 -947.878 2.68987 -118.088 2.7814 -339.058 1423.97 376.878 447.508 131.732 130.497 126.311 126.461 -750.755 -5556.53 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat index bc06cf7c61..27d079f0b3 100644 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -1,53 +1,53 @@ # Time-averaged data for fix ldd # TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] c_ldd[977] c_ldd[978] c_ldd[979] c_ldd[980] c_ldd[981] c_ldd[982] c_ldd[983] c_ldd[984] c_ldd[985] c_ldd[986] c_ldd[987] c_ldd[988] c_ldd[989] c_ldd[990] c_ldd[991] c_ldd[992] c_ldd[993] c_ldd[994] c_ldd[995] c_ldd[996] c_ldd[997] c_ldd[998] c_ldd[999] c_ldd[1000] c_ldd[1001] c_ldd[1002] c_ldd[1003] c_ldd[1004] c_ldd[1005] c_ldd[1006] c_ldd[1007] c_ldd[1008] c_ldd[1009] c_ldd[1010] c_ldd[1011] c_ldd[1012] c_ldd[1013] c_ldd[1014] c_ldd[1015] c_ldd[1016] c_ldd[1017] c_ldd[1018] c_ldd[1019] c_ldd[1020] c_ldd[1021] c_ldd[1022] c_ldd[1023] c_ldd[1024] c_ldd[1025] c_ldd[1026] c_ldd[1027] c_ldd[1028] c_ldd[1029] c_ldd[1030] c_ldd[1031] c_ldd[1032] c_ldd[1033] c_ldd[1034] c_ldd[1035] c_ldd[1036] c_ldd[1037] c_ldd[1038] c_ldd[1039] c_ldd[1040] c_ldd[1041] c_ldd[1042] c_ldd[1043] c_ldd[1044] c_ldd[1045] c_ldd[1046] c_ldd[1047] c_ldd[1048] c_ldd[1049] c_ldd[1050] c_ldd[1051] c_ldd[1052] c_ldd[1053] c_ldd[1054] c_ldd[1055] c_ldd[1056] c_ldd[1057] c_ldd[1058] c_ldd[1059] c_ldd[1060] c_ldd[1061] c_ldd[1062] c_ldd[1063] c_ldd[1064] c_ldd[1065] c_ldd[1066] c_ldd[1067] c_ldd[1068] c_ldd[1069] c_ldd[1070] c_ldd[1071] c_ldd[1072] c_ldd[1073] c_ldd[1074] c_ldd[1075] c_ldd[1076] c_ldd[1077] c_ldd[1078] c_ldd[1079] c_ldd[1080] c_ldd[1081] c_ldd[1082] c_ldd[1083] c_ldd[1084] c_ldd[1085] c_ldd[1086] c_ldd[1087] c_ldd[1088] c_ldd[1089] c_ldd[1090] c_ldd[1091] c_ldd[1092] c_ldd[1093] c_ldd[1094] c_ldd[1095] c_ldd[1096] c_ldd[1097] c_ldd[1098] c_ldd[1099] c_ldd[1100] c_ldd[1101] c_ldd[1102] c_ldd[1103] c_ldd[1104] c_ldd[1105] c_ldd[1106] c_ldd[1107] c_ldd[1108] c_ldd[1109] c_ldd[1110] c_ldd[1111] c_ldd[1112] c_ldd[1113] c_ldd[1114] c_ldd[1115] c_ldd[1116] c_ldd[1117] c_ldd[1118] c_ldd[1119] c_ldd[1120] c_ldd[1121] c_ldd[1122] c_ldd[1123] c_ldd[1124] c_ldd[1125] c_ldd[1126] c_ldd[1127] c_ldd[1128] c_ldd[1129] c_ldd[1130] c_ldd[1131] c_ldd[1132] c_ldd[1133] c_ldd[1134] c_ldd[1135] c_ldd[1136] c_ldd[1137] c_ldd[1138] c_ldd[1139] c_ldd[1140] c_ldd[1141] c_ldd[1142] c_ldd[1143] c_ldd[1144] c_ldd[1145] c_ldd[1146] c_ldd[1147] c_ldd[1148] c_ldd[1149] c_ldd[1150] c_ldd[1151] c_ldd[1152] c_ldd[1153] c_ldd[1154] c_ldd[1155] c_ldd[1156] c_ldd[1157] c_ldd[1158] c_ldd[1159] c_ldd[1160] c_ldd[1161] c_ldd[1162] c_ldd[1163] c_ldd[1164] c_ldd[1165] c_ldd[1166] c_ldd[1167] c_ldd[1168] c_ldd[1169] c_ldd[1170] c_ldd[1171] c_ldd[1172] c_ldd[1173] c_ldd[1174] c_ldd[1175] c_ldd[1176] c_ldd[1177] c_ldd[1178] c_ldd[1179] c_ldd[1180] c_ldd[1181] c_ldd[1182] c_ldd[1183] c_ldd[1184] c_ldd[1185] c_ldd[1186] c_ldd[1187] c_ldd[1188] c_ldd[1189] c_ldd[1190] c_ldd[1191] c_ldd[1192] c_ldd[1193] c_ldd[1194] c_ldd[1195] c_ldd[1196] c_ldd[1197] c_ldd[1198] c_ldd[1199] c_ldd[1200] c_ldd[1201] c_ldd[1202] c_ldd[1203] c_ldd[1204] c_ldd[1205] c_ldd[1206] c_ldd[1207] c_ldd[1208] c_ldd[1209] c_ldd[1210] c_ldd[1211] c_ldd[1212] c_ldd[1213] c_ldd[1214] c_ldd[1215] c_ldd[1216] c_ldd[1217] c_ldd[1218] c_ldd[1219] c_ldd[1220] c_ldd[1221] c_ldd[1222] c_ldd[1223] c_ldd[1224] c_ldd[1225] c_ldd[1226] c_ldd[1227] c_ldd[1228] c_ldd[1229] c_ldd[1230] c_ldd[1231] c_ldd[1232] c_ldd[1233] c_ldd[1234] c_ldd[1235] c_ldd[1236] c_ldd[1237] c_ldd[1238] c_ldd[1239] c_ldd[1240] c_ldd[1241] c_ldd[1242] c_ldd[1243] c_ldd[1244] c_ldd[1245] c_ldd[1246] c_ldd[1247] c_ldd[1248] c_ldd[1249] c_ldd[1250] c_ldd[1251] c_ldd[1252] c_ldd[1253] c_ldd[1254] c_ldd[1255] c_ldd[1256] c_ldd[1257] c_ldd[1258] c_ldd[1259] c_ldd[1260] c_ldd[1261] c_ldd[1262] c_ldd[1263] c_ldd[1264] c_ldd[1265] c_ldd[1266] c_ldd[1267] c_ldd[1268] c_ldd[1269] c_ldd[1270] c_ldd[1271] c_ldd[1272] c_ldd[1273] c_ldd[1274] c_ldd[1275] c_ldd[1276] c_ldd[1277] c_ldd[1278] c_ldd[1279] c_ldd[1280] c_ldd[1281] c_ldd[1282] c_ldd[1283] c_ldd[1284] c_ldd[1285] c_ldd[1286] c_ldd[1287] c_ldd[1288] c_ldd[1289] c_ldd[1290] c_ldd[1291] c_ldd[1292] c_ldd[1293] c_ldd[1294] c_ldd[1295] c_ldd[1296] c_ldd[1297] c_ldd[1298] c_ldd[1299] c_ldd[1300] c_ldd[1301] c_ldd[1302] c_ldd[1303] c_ldd[1304] c_ldd[1305] c_ldd[1306] c_ldd[1307] c_ldd[1308] c_ldd[1309] c_ldd[1310] c_ldd[1311] c_ldd[1312] c_ldd[1313] c_ldd[1314] c_ldd[1315] c_ldd[1316] c_ldd[1317] c_ldd[1318] c_ldd[1319] c_ldd[1320] c_ldd[1321] c_ldd[1322] c_ldd[1323] c_ldd[1324] c_ldd[1325] c_ldd[1326] c_ldd[1327] c_ldd[1328] c_ldd[1329] c_ldd[1330] c_ldd[1331] c_ldd[1332] c_ldd[1333] c_ldd[1334] c_ldd[1335] c_ldd[1336] c_ldd[1337] c_ldd[1338] c_ldd[1339] c_ldd[1340] c_ldd[1341] c_ldd[1342] c_ldd[1343] c_ldd[1344] c_ldd[1345] c_ldd[1346] c_ldd[1347] c_ldd[1348] c_ldd[1349] c_ldd[1350] c_ldd[1351] c_ldd[1352] c_ldd[1353] c_ldd[1354] c_ldd[1355] c_ldd[1356] c_ldd[1357] c_ldd[1358] c_ldd[1359] c_ldd[1360] c_ldd[1361] c_ldd[1362] c_ldd[1363] c_ldd[1364] c_ldd[1365] c_ldd[1366] c_ldd[1367] c_ldd[1368] c_ldd[1369] c_ldd[1370] c_ldd[1371] c_ldd[1372] c_ldd[1373] c_ldd[1374] c_ldd[1375] c_ldd[1376] c_ldd[1377] c_ldd[1378] c_ldd[1379] c_ldd[1380] c_ldd[1381] c_ldd[1382] c_ldd[1383] c_ldd[1384] c_ldd[1385] c_ldd[1386] c_ldd[1387] c_ldd[1388] c_ldd[1389] c_ldd[1390] c_ldd[1391] c_ldd[1392] c_ldd[1393] c_ldd[1394] c_ldd[1395] c_ldd[1396] c_ldd[1397] c_ldd[1398] c_ldd[1399] c_ldd[1400] c_ldd[1401] c_ldd[1402] c_ldd[1403] c_ldd[1404] c_ldd[1405] c_ldd[1406] c_ldd[1407] c_ldd[1408] c_ldd[1409] c_ldd[1410] c_ldd[1411] c_ldd[1412] c_ldd[1413] c_ldd[1414] c_ldd[1415] c_ldd[1416] c_ldd[1417] c_ldd[1418] c_ldd[1419] c_ldd[1420] c_ldd[1421] c_ldd[1422] c_ldd[1423] c_ldd[1424] c_ldd[1425] c_ldd[1426] c_ldd[1427] c_ldd[1428] c_ldd[1429] c_ldd[1430] c_ldd[1431] c_ldd[1432] c_ldd[1433] c_ldd[1434] c_ldd[1435] c_ldd[1436] c_ldd[1437] c_ldd[1438] c_ldd[1439] c_ldd[1440] c_ldd[1441] c_ldd[1442] c_ldd[1443] c_ldd[1444] c_ldd[1445] c_ldd[1446] c_ldd[1447] c_ldd[1448] c_ldd[1449] c_ldd[1450] c_ldd[1451] c_ldd[1452] c_ldd[1453] c_ldd[1454] c_ldd[1455] c_ldd[1456] c_ldd[1457] c_ldd[1458] c_ldd[1459] c_ldd[1460] c_ldd[1461] c_ldd[1462] c_ldd[1463] c_ldd[1464] c_ldd[1465] c_ldd[1466] c_ldd[1467] c_ldd[1468] c_ldd[1469] c_ldd[1470] c_ldd[1471] c_ldd[1472] c_ldd[1473] c_ldd[1474] c_ldd[1475] c_ldd[1476] c_ldd[1477] c_ldd[1478] c_ldd[1479] c_ldd[1480] c_ldd[1481] c_ldd[1482] c_ldd[1483] c_ldd[1484] c_ldd[1485] c_ldd[1486] c_ldd[1487] c_ldd[1488] c_ldd[1489] c_ldd[1490] c_ldd[1491] c_ldd[1492] c_ldd[1493] c_ldd[1494] c_ldd[1495] c_ldd[1496] c_ldd[1497] c_ldd[1498] c_ldd[1499] c_ldd[1500] c_ldd[1501] c_ldd[1502] c_ldd[1503] c_ldd[1504] c_ldd[1505] c_ldd[1506] c_ldd[1507] c_ldd[1508] c_ldd[1509] c_ldd[1510] c_ldd[1511] c_ldd[1512] c_ldd[1513] c_ldd[1514] c_ldd[1515] c_ldd[1516] c_ldd[1517] c_ldd[1518] c_ldd[1519] c_ldd[1520] c_ldd[1521] c_ldd[1522] c_ldd[1523] c_ldd[1524] c_ldd[1525] c_ldd[1526] c_ldd[1527] c_ldd[1528] c_ldd[1529] c_ldd[1530] c_ldd[1531] c_ldd[1532] c_ldd[1533] c_ldd[1534] c_ldd[1535] c_ldd[1536] c_ldd[1537] c_ldd[1538] c_ldd[1539] c_ldd[1540] c_ldd[1541] c_ldd[1542] c_ldd[1543] c_ldd[1544] c_ldd[1545] c_ldd[1546] c_ldd[1547] c_ldd[1548] c_ldd[1549] c_ldd[1550] c_ldd[1551] c_ldd[1552] c_ldd[1553] c_ldd[1554] c_ldd[1555] c_ldd[1556] c_ldd[1557] c_ldd[1558] c_ldd[1559] c_ldd[1560] c_ldd[1561] c_ldd[1562] c_ldd[1563] c_ldd[1564] c_ldd[1565] c_ldd[1566] c_ldd[1567] c_ldd[1568] c_ldd[1569] c_ldd[1570] c_ldd[1571] c_ldd[1572] c_ldd[1573] c_ldd[1574] c_ldd[1575] c_ldd[1576] c_ldd[1577] c_ldd[1578] c_ldd[1579] c_ldd[1580] c_ldd[1581] c_ldd[1582] c_ldd[1583] c_ldd[1584] c_ldd[1585] c_ldd[1586] c_ldd[1587] c_ldd[1588] c_ldd[1589] c_ldd[1590] c_ldd[1591] c_ldd[1592] c_ldd[1593] c_ldd[1594] c_ldd[1595] c_ldd[1596] c_ldd[1597] c_ldd[1598] c_ldd[1599] c_ldd[1600] c_ldd[1601] c_ldd[1602] c_ldd[1603] c_ldd[1604] c_ldd[1605] c_ldd[1606] c_ldd[1607] c_ldd[1608] c_ldd[1609] c_ldd[1610] c_ldd[1611] c_ldd[1612] c_ldd[1613] c_ldd[1614] c_ldd[1615] c_ldd[1616] c_ldd[1617] c_ldd[1618] c_ldd[1619] c_ldd[1620] c_ldd[1621] c_ldd[1622] c_ldd[1623] c_ldd[1624] c_ldd[1625] c_ldd[1626] c_ldd[1627] c_ldd[1628] c_ldd[1629] c_ldd[1630] c_ldd[1631] c_ldd[1632] c_ldd[1633] c_ldd[1634] c_ldd[1635] c_ldd[1636] c_ldd[1637] c_ldd[1638] c_ldd[1639] c_ldd[1640] c_ldd[1641] c_ldd[1642] c_ldd[1643] c_ldd[1644] c_ldd[1645] c_ldd[1646] c_ldd[1647] c_ldd[1648] c_ldd[1649] c_ldd[1650] c_ldd[1651] c_ldd[1652] c_ldd[1653] c_ldd[1654] c_ldd[1655] c_ldd[1656] c_ldd[1657] c_ldd[1658] c_ldd[1659] c_ldd[1660] c_ldd[1661] c_ldd[1662] c_ldd[1663] c_ldd[1664] c_ldd[1665] c_ldd[1666] c_ldd[1667] c_ldd[1668] c_ldd[1669] c_ldd[1670] c_ldd[1671] c_ldd[1672] c_ldd[1673] c_ldd[1674] c_ldd[1675] c_ldd[1676] c_ldd[1677] c_ldd[1678] c_ldd[1679] c_ldd[1680] c_ldd[1681] c_ldd[1682] c_ldd[1683] c_ldd[1684] c_ldd[1685] c_ldd[1686] c_ldd[1687] c_ldd[1688] c_ldd[1689] c_ldd[1690] c_ldd[1691] c_ldd[1692] c_ldd[1693] c_ldd[1694] c_ldd[1695] c_ldd[1696] c_ldd[1697] c_ldd[1698] c_ldd[1699] c_ldd[1700] c_ldd[1701] c_ldd[1702] c_ldd[1703] c_ldd[1704] c_ldd[1705] c_ldd[1706] c_ldd[1707] c_ldd[1708] c_ldd[1709] c_ldd[1710] c_ldd[1711] c_ldd[1712] c_ldd[1713] c_ldd[1714] c_ldd[1715] c_ldd[1716] c_ldd[1717] c_ldd[1718] c_ldd[1719] c_ldd[1720] c_ldd[1721] c_ldd[1722] c_ldd[1723] c_ldd[1724] c_ldd[1725] c_ldd[1726] c_ldd[1727] c_ldd[1728] c_ldd[1729] c_ldd[1730] c_ldd[1731] c_ldd[1732] c_ldd[1733] c_ldd[1734] c_ldd[1735] c_ldd[1736] c_ldd[1737] c_ldd[1738] c_ldd[1739] c_ldd[1740] c_ldd[1741] c_ldd[1742] c_ldd[1743] c_ldd[1744] c_ldd[1745] c_ldd[1746] c_ldd[1747] c_ldd[1748] c_ldd[1749] c_ldd[1750] c_ldd[1751] c_ldd[1752] c_ldd[1753] c_ldd[1754] c_ldd[1755] c_ldd[1756] c_ldd[1757] c_ldd[1758] c_ldd[1759] c_ldd[1760] c_ldd[1761] c_ldd[1762] c_ldd[1763] c_ldd[1764] c_ldd[1765] c_ldd[1766] c_ldd[1767] c_ldd[1768] c_ldd[1769] c_ldd[1770] c_ldd[1771] c_ldd[1772] c_ldd[1773] c_ldd[1774] c_ldd[1775] c_ldd[1776] c_ldd[1777] c_ldd[1778] c_ldd[1779] c_ldd[1780] c_ldd[1781] c_ldd[1782] c_ldd[1783] c_ldd[1784] c_ldd[1785] c_ldd[1786] c_ldd[1787] c_ldd[1788] c_ldd[1789] c_ldd[1790] c_ldd[1791] c_ldd[1792] c_ldd[1793] c_ldd[1794] c_ldd[1795] c_ldd[1796] c_ldd[1797] c_ldd[1798] c_ldd[1799] c_ldd[1800] c_ldd[1801] c_ldd[1802] c_ldd[1803] c_ldd[1804] c_ldd[1805] c_ldd[1806] c_ldd[1807] c_ldd[1808] c_ldd[1809] c_ldd[1810] c_ldd[1811] c_ldd[1812] c_ldd[1813] c_ldd[1814] c_ldd[1815] c_ldd[1816] c_ldd[1817] c_ldd[1818] c_ldd[1819] c_ldd[1820] c_ldd[1821] c_ldd[1822] c_ldd[1823] c_ldd[1824] c_ldd[1825] c_ldd[1826] c_ldd[1827] c_ldd[1828] c_ldd[1829] c_ldd[1830] c_ldd[1831] c_ldd[1832] c_ldd[1833] c_ldd[1834] c_ldd[1835] c_ldd[1836] c_ldd[1837] c_ldd[1838] c_ldd[1839] c_ldd[1840] c_ldd[1841] c_ldd[1842] c_ldd[1843] c_ldd[1844] c_ldd[1845] c_ldd[1846] c_ldd[1847] c_ldd[1848] c_ldd[1849] c_ldd[1850] c_ldd[1851] c_ldd[1852] c_ldd[1853] c_ldd[1854] c_ldd[1855] c_ldd[1856] c_ldd[1857] c_ldd[1858] c_ldd[1859] c_ldd[1860] c_ldd[1861] c_ldd[1862] c_ldd[1863] c_ldd[1864] c_ldd[1865] c_ldd[1866] c_ldd[1867] c_ldd[1868] c_ldd[1869] c_ldd[1870] c_ldd[1871] c_ldd[1872] c_ldd[1873] c_ldd[1874] c_ldd[1875] c_ldd[1876] c_ldd[1877] c_ldd[1878] c_ldd[1879] c_ldd[1880] c_ldd[1881] c_ldd[1882] c_ldd[1883] c_ldd[1884] c_ldd[1885] c_ldd[1886] c_ldd[1887] c_ldd[1888] c_ldd[1889] c_ldd[1890] c_ldd[1891] c_ldd[1892] c_ldd[1893] c_ldd[1894] c_ldd[1895] c_ldd[1896] c_ldd[1897] c_ldd[1898] c_ldd[1899] c_ldd[1900] c_ldd[1901] c_ldd[1902] c_ldd[1903] c_ldd[1904] c_ldd[1905] c_ldd[1906] c_ldd[1907] c_ldd[1908] c_ldd[1909] c_ldd[1910] c_ldd[1911] c_ldd[1912] c_ldd[1913] c_ldd[1914] c_ldd[1915] c_ldd[1916] c_ldd[1917] c_ldd[1918] c_ldd[1919] c_ldd[1920] c_ldd[1921] c_ldd[1922] c_ldd[1923] c_ldd[1924] c_ldd[1925] c_ldd[1926] c_ldd[1927] c_ldd[1928] c_ldd[1929] c_ldd[1930] c_ldd[1931] c_ldd[1932] c_ldd[1933] c_ldd[1934] c_ldd[1935] c_ldd[1936] c_ldd[1937] c_ldd[1938] c_ldd[1939] c_ldd[1940] c_ldd[1941] c_ldd[1942] c_ldd[1943] c_ldd[1944] c_ldd[1945] c_ldd[1946] c_ldd[1947] c_ldd[1948] c_ldd[1949] c_ldd[1950] c_ldd[1951] c_ldd[1952] +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] 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c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] 0 49 -1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 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-0.513605 -0.0639276 -0.15114 -0.063017 -0.0349374 -1.12161 -0.504674 -0.324777 -0.65226 -0.116046 7.8091 0.366591 2.61441 0.401942 1.39392 15.8331 -0.501048 5.04624 -0.101561 2.74554 7.65992 0.902081 2.65411 -0.550334 1.65715 -6.94979 -0.583326 -2.1421 -0.17616 -0.57915 -0.137129 -0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt index 8383773dba..20addda131 100644 --- a/examples/PACKAGES/pod/Ta/sample_ld.txt +++ b/examples/PACKAGES/pod/Ta/sample_ld.txt @@ -1,2 +1,2 @@ # Fix print output for fix ldprint -0.134391735306588 +0.265074145878138 diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 5222e9e600..936925d6b7 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,63 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 888dcb1b34..6924ac3e6c 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,28 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 -# one-body potential -onebody 1 +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 -# quadratic POD potential -quadratic_pod_potential 0 +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# Add the following basename to the name of output files -basename_for_output_files Ta -# number of digits after the decimal point -precision_for_pod_coefficients 5