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@ -1,387 +1,387 @@
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# Displaced_A15.xyz
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# Displaced_A15.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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config # atoms energy DFT energy energy error force DFT force force error
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1 64 -753.4390372 -754.220443 0.01220946581 7.735924624 8.398670477 0.1147148643
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1 64 -753.4395197 -754.220443 0.01220192717 7.735917764 8.398670477 0.1147154979
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2 64 -752.9893806 -753.865255 0.01368553757 8.849199814 9.134430545 0.1287092095
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2 64 -752.9898639 -753.865255 0.01367798519 8.849193611 9.134430545 0.1287099222
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3 64 -753.3208522 -754.0221 0.01095699628 8.32244869 9.017261102 0.1154364653
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3 64 -753.3213353 -754.0221 0.01094944845 8.322442219 9.017261102 0.1154369899
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4 64 -753.595548 -754.279613 0.01068851582 7.708631396 8.381725092 0.1057752425
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4 64 -753.5960298 -754.279613 0.01068098743 7.708627944 8.381725092 0.1057756981
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5 64 -753.0525449 -753.777209 0.01132287715 8.902153447 9.478314477 0.1190324516
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5 64 -753.0530271 -753.777209 0.01131534266 8.902147994 9.478314477 0.1190328976
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6 64 -753.3492631 -754.048643 0.01092781072 7.810233094 8.465317938 0.1127419114
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6 64 -753.3497465 -754.048643 0.01092025803 7.810224776 8.465317938 0.112742452
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7 64 -753.6490826 -754.317603 0.01044563072 7.44480743 8.127690491 0.1022683448
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7 64 -753.6495656 -754.317603 0.01043808431 7.444800585 8.127690491 0.102268941
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8 64 -753.3275352 -753.969161 0.01002540377 8.52920113 9.425464952 0.1063730303
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8 64 -753.3280175 -753.969161 0.01001786793 8.529195665 9.425464952 0.1063734619
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9 64 -753.3951655 -754.141988 0.01166910171 8.169917992 8.821346913 0.1139580361
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9 64 -753.3956476 -754.141988 0.01166156859 8.169912457 8.821346913 0.1139584758
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# Displaced_BCC.xyz
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# Displaced_BCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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config # atoms energy DFT energy energy error force DFT force force error
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10 54 -631.7256314 -631.019667 0.01307341494 15.43137977 16.625876 0.2644440995
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10 54 -631.7261698 -631.019667 0.01308338496 15.43138395 16.625876 0.2644449236
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11 54 -632.2717821 -631.719595 0.01022568655 14.52022766 15.58666626 0.2234292008
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11 54 -632.2723201 -631.719595 0.01023565003 14.5202304 15.58666626 0.2234298446
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12 54 -631.9433982 -631.386255 0.01031746658 15.21474244 15.92378883 0.2259657454
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12 54 -631.9439351 -631.386255 0.01032740855 15.21474649 15.92378883 0.2259664644
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13 54 -633.0715327 -632.575826 0.009179753765 13.38722263 14.55977162 0.2046860573
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13 54 -633.0720729 -632.575826 0.009189757728 13.38722158 14.55977162 0.2046866997
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14 54 -630.8934957 -630.450212 0.008208957351 16.55208944 16.96340726 0.236341132
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14 54 -630.8940324 -630.450212 0.008218896431 16.55209341 16.96340726 0.2363414802
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15 54 -632.0720278 -631.669379 0.007456459458 15.24354475 16.05757315 0.2277553212
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15 54 -632.0725658 -631.669379 0.007466423102 15.24354696 16.05757315 0.2277559936
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16 54 -632.8026455 -632.431277 0.006877194883 14.21146643 14.69810718 0.202513842
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16 54 -632.8031841 -632.431277 0.006887169147 14.21146818 14.69810718 0.2025144624
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17 54 -631.680209 -630.960068 0.01333594442 14.71234155 15.99073148 0.2281495622
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17 54 -631.680748 -630.960068 0.0133459252 14.71234511 15.99073148 0.2281501834
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18 54 -625.0384777 -623.378198 0.03074591961 23.40214754 24.67640432 0.3498682766
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18 54 -625.0390162 -623.378198 0.03075589206 23.40215688 24.67640432 0.3498686059
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# Displaced_FCC.xyz
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# Displaced_FCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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config # atoms energy DFT energy energy error force DFT force force error
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19 48 -555.9699048 -555.899463 0.001467537819 6.076723565 6.084617063 0.07097225533
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19 48 -555.9703989 -555.899463 0.001477831283 6.076737992 6.084617063 0.07097248547
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20 48 -555.9513725 -555.922478 0.000601969739 6.276808111 6.297071211 0.0930400776
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20 48 -555.9518662 -555.922478 0.0006122551265 6.27682329 6.297071211 0.093040447
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21 48 -555.8352575 -555.800269 0.0007289280832 6.149373534 6.021098636 0.08156835087
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21 48 -555.8357511 -555.800269 0.000739210826 6.149388474 6.021098636 0.0815686259
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22 48 -556.2646335 -556.196151 0.001426719481 5.06197195 5.127955094 0.08671676175
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22 48 -556.265128 -556.196151 0.001437020265 5.061985042 5.127955094 0.08671701082
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23 48 -555.6280534 -555.488929 0.002898424274 6.842691153 7.050223459 0.08140861878
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23 48 -555.6285467 -555.488929 0.002908701807 6.842706732 7.050223459 0.08140865152
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24 48 -556.1096233 -556.027926 0.001702026494 5.657586162 5.611881174 0.07972132596
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24 48 -556.1101174 -556.027926 0.001712320891 5.657600311 5.611881174 0.07972161991
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25 48 -556.0586145 -555.968399 0.001879490384 5.876517219 5.979217189 0.07481336528
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25 48 -556.0591086 -555.968399 0.001889783822 5.87653196 5.979217189 0.07481361625
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26 48 -556.0087786 -556.047132 0.0007990282838 5.749737368 5.544452585 0.08230729052
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26 48 -556.0092723 -556.047132 0.0007887441412 5.749752142 5.544452585 0.08230786509
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27 48 -555.8257619 -555.747848 0.001623206925 6.360724173 6.47892568 0.09531889945
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27 48 -555.8262552 -555.747848 0.00163348234 6.360739948 6.47892568 0.09531909796
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# Elastic_BCC.xyz
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# Elastic_BCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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config # atoms energy DFT energy energy error force DFT force force error
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28 2 -23.68355043 -23.689367 0.002908287131 0.0006476690655 0.0006222748589 7.473204314e-06
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28 2 -23.68357008 -23.689367 0.002898462261 0.0006476695808 0.0006222748589 7.473325142e-06
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29 2 -23.68283125 -23.689888 0.003528374571 0.000643276149 0.0006166052222 7.127121762e-06
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29 2 -23.68285091 -23.689888 0.003518544934 0.0006432766698 0.0006166052222 7.127244036e-06
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30 2 -23.68295261 -23.689996 0.00352169301 0.0009101925777 0.0008810425642 1.13715733e-05
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30 2 -23.68297227 -23.689996 0.003511864368 0.0009101933178 0.0008810425642 1.137181954e-05
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31 2 -23.68109879 -23.690957 0.004929107268 1.042565946e-06 0 4.159514933e-07
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31 2 -23.68111846 -23.690957 0.004919268618 1.042566838e-06 0 4.159518448e-07
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32 2 -23.67921706 -23.690521 0.005651971464 0.0006251577956 0.0005982273815 7.343258081e-06
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32 2 -23.67923675 -23.690521 0.005642123482 0.0006251583319 0.0005982273815 7.343384127e-06
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33 2 -23.67787458 -23.69038 0.006252708311 0.0006209549873 0.0005925723585 7.867521623e-06
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33 2 -23.67789429 -23.69038 0.006242854931 0.0006209555281 0.0005925723585 7.867648595e-06
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34 2 -23.68417046 -23.689202 0.002515770615 0.0006510533206 0.0006279363025 6.902840555e-06
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34 2 -23.6841901 -23.689202 0.002505949103 0.0006510538339 0.0006279363025 6.902961306e-06
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35 2 -23.68171423 -23.690482 0.004383886431 0.0009007679092 0.0008640138888 1.28300882e-05
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35 2 -23.6817339 -23.690482 0.004374051849 0.0009007686544 0.0008640138888 1.28303363e-05
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36 2 -23.68302843 -23.689902 0.003436785308 0.0006422803192 0.0006152154094 8.366794319e-06
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36 2 -23.68304809 -23.689902 0.003426956977 0.000642280835 0.0006152154094 8.366915387e-06
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37 2 -23.68065709 -23.690563 0.004952955692 0.0006308861644 0.0006038725031 7.233701492e-06
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37 2 -23.68067677 -23.690563 0.004943114549 0.0006308866948 0.0006038725031 7.233826489e-06
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38 2 -23.68339393 -23.690207 0.003406537062 0.001116384932 0.00107369735 1.7428873e-05
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38 2 -23.68341358 -23.690207 0.003396710976 0.001116385831 0.00107369735 1.742924023e-05
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39 2 -23.68371008 -23.689285 0.002787458777 0.0009201854956 0.000890013483 1.081370765e-05
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39 2 -23.68372973 -23.689285 0.002777636278 0.000920186227 0.000890013483 1.081395137e-05
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40 2 -23.68346034 -23.689768 0.003153829492 0.001118468991 0.001080249045 1.561263459e-05
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40 2 -23.68347999 -23.689768 0.003144003568 0.001118469888 0.001080249045 1.561300111e-05
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41 2 -23.68226028 -23.68968 0.003709857935 0.0009056805416 0.0008680034562 1.294226157e-05
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41 2 -23.68227995 -23.68968 0.003700025468 0.0009056812782 0.0008680034562 1.294250711e-05
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42 2 -23.68261525 -23.690074 0.003729373373 0.001434313248 0.001373818765 2.36431085e-05
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42 2 -23.68263492 -23.690074 0.003719541184 0.001434314422 0.001373818765 2.364347795e-05
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43 2 -23.6847112 -23.688108 0.001698398384 0.0006578004864 0.0006336134468 7.710526622e-06
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43 2 -23.68473084 -23.688108 0.001688580762 0.0006578009952 0.0006336134468 7.710645761e-06
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44 2 -23.68406932 -23.689241 0.002585840324 0.0009210090641 0.0008880101351 1.143739606e-05
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44 2 -23.68408896 -23.689241 0.002576019547 0.0009210097897 0.0008880101351 1.143763791e-05
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45 2 -23.68386403 -23.68952 0.002827982917 0.000916748852 0.0008860011287 1.070580077e-05
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45 2 -23.68388368 -23.68952 0.002818158541 0.000916749582 0.0008860011287 1.070604414e-05
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46 2 -23.68526333 -23.686278 0.0005073343457 0.0006658873064 0.0006406777661 8.368568053e-06
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46 2 -23.68528295 -23.686278 0.0004975230071 0.0006658878027 0.0006406777661 8.368684534e-06
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47 2 -23.67631317 -23.690097 0.00689191386 0.0008723081634 0.0008410160522 1.077008667e-05
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47 2 -23.67633289 -23.690097 0.006882053616 0.0008723089448 0.0008410160522 1.077034704e-05
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48 2 -23.67837072 -23.690811 0.006220141187 0.0008799687222 0.0008500070588 1.05636395e-05
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48 2 -23.67839042 -23.690811 0.006210289454 0.0008799694949 0.0008500070588 1.056389675e-05
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49 2 -23.6798349 -23.690266 0.005215550801 0.001090220444 0.001044322747 1.874654056e-05
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49 2 -23.67985459 -23.690266 0.005205706375 0.001090221372 0.001044322747 1.874691966e-05
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50 2 -23.68211557 -23.690597 0.004240714403 0.001104089135 0.001050833003 2.174236884e-05
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50 2 -23.68213524 -23.690597 0.004230880195 0.001104090046 0.001050833003 2.174274078e-05
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|
51 2 -23.68052309 -23.690673 0.005074956119 0.00063018399 0.0006038907186 7.629836622e-06
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51 2 -23.68054277 -23.690673 0.005065113276 0.000630184524 0.0006038907186 7.629961814e-06
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52 2 -23.68187368 -23.690551 0.004338660801 0.0009009015657 0.0008590064028 1.44077412e-05
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52 2 -23.68189335 -23.690551 0.004328825746 0.0009009023115 0.0008590064028 1.44079898e-05
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53 2 -23.68193367 -23.690693 0.004379664813 0.0008999859846 0.0008590110593 1.470647306e-05
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53 2 -23.68195334 -23.690693 0.004369829751 0.0008999867308 0.0008590110593 1.470672156e-05
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|
54 2 -23.68099077 -23.69021 0.00460961465 0.0008986014474 0.0008730051546 9.195535229e-06
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|
54 2 -23.68101045 -23.69021 0.004599775338 0.0008986022063 0.0008730051546 9.195788006e-06
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55 2 -23.68428236 -23.688943 0.00233031893 0.0009218654104 0.0008800306813 1.575086426e-05
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55 2 -23.684302 -23.688943 0.002320497965 0.0009218661318 0.0008800306813 1.57511044e-05
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56 2 -23.6784425 -23.690136 0.005846749725 0.0006229280954 0.000593996633 8.165009154e-06
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|
56 2 -23.6784622 -23.690136 0.00583689819 0.0006229286326 0.000593996633 8.165135387e-06
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|
57 2 -23.68495917 -23.687444 0.001242417003 0.0009334481799 0.000903059245 1.245966453e-05
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|
57 2 -23.6849788 -23.687444 0.001232601938 0.0009334488913 0.000903059245 1.245990111e-05
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|
58 2 -23.68365009 -23.689801 0.003075456125 0.0009146886954 0.0008740011442 1.379068305e-05
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|
58 2 -23.68366974 -23.689801 0.003065631315 0.0009146894241 0.0008740011442 1.379092579e-05
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|
59 2 -23.68150295 -23.690408 0.004452522737 8.676768103e-07 0 3.240680395e-07
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|
59 2 -23.68152263 -23.690408 0.004442685267 8.676775364e-07 0 3.240683101e-07
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|
60 2 -23.68117699 -23.690362 0.004592505251 0.0006335685121 0.0006067503605 9.151648825e-06
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|
60 2 -23.68119667 -23.690362 0.004582665959 0.0006335690406 0.0006067503605 9.151772751e-06
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|
|
61 2 -23.67231322 -23.688881 0.008283890301 0.0008552029724 0.0008250054545 1.060296134e-05
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|
61 2 -23.67233298 -23.688881 0.008274012207 0.0008552037748 0.0008250054545 1.060322841e-05
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|
62 2 -23.67915432 -23.690515 0.005680340879 0.001532433703 0.001475779794 2.029966808e-05
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|
62 2 -23.67917401 -23.690515 0.005670493015 0.001532435024 0.001475779794 2.030017761e-05
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|
63 2 -23.67788653 -23.690551 0.006332236265 0.0006218059606 0.0005996599036 7.059370924e-06
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|
63 2 -23.67790624 -23.690551 0.006322381902 0.0006218065113 0.0005996599036 7.059500028e-06
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|
64 2 -23.68318178 -23.689487 0.003152611755 0.000646013289 0.0006194384554 7.306539334e-06
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|
64 2 -23.68320143 -23.689487 0.003142785942 0.0006460138038 0.0006194384554 7.3066601e-06
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|
65 2 -23.68342432 -23.68986 0.003217837547 0.0009128387116 0.0008860124153 1.006332338e-05
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|
65 2 -23.68344398 -23.68986 0.003208010974 0.0009128394485 0.0008860124153 1.006356888e-05
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|
66 2 -23.6837959 -23.689288 0.002746050453 0.001450141568 0.001396479144 1.634580603e-05
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|
66 2 -23.68381555 -23.689288 0.002736226772 0.001450142714 0.001396479144 1.634616893e-05
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|
67 2 -23.67702679 -23.690457 0.006715103555 0.0006177094734 0.0005939831647 6.846259256e-06
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|
67 2 -23.67704651 -23.690457 0.006705245701 0.0006177100227 0.0005939831647 6.846388179e-06
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|
68 2 -23.67554712 -23.689792 0.007122439698 0.0008684321435 0.0008340587509 1.370859171e-05
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68 2 -23.67556685 -23.689792 0.007112574278 0.0008684329315 0.0008340587509 1.37088535e-05
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69 2 -23.67585869 -23.690006 0.007073652955 0.0006135944989 0.0005897694465 7.837788496e-06
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69 2 -23.67587842 -23.690006 0.007063788948 0.0006135950521 0.0005897694465 7.837917974e-06
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70 2 -23.67775881 -23.690571 0.006406095835 0.0006197498869 0.0005939781141 7.16826388e-06
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70 2 -23.67777852 -23.690571 0.006396241453 0.000619750431 0.0005939781141 7.168391911e-06
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71 2 -23.682719 -23.690213 0.00374699973 0.001110554283 0.001084315452 1.071521176e-05
|
|
|
|
71 2 -23.68273866 -23.690213 0.003737167855 0.001110555197 0.001084315452 1.071558465e-05
|
|
|
|
72 2 -23.67872575 -23.690617 0.005945623746 0.0006240186466 0.0006024682564 6.38720267e-06
|
|
|
|
72 2 -23.67874545 -23.690617 0.005935773374 0.0006240191924 0.0006024682564 6.387330916e-06
|
|
|
|
73 2 -23.68233435 -23.689761 0.003713323885 0.0009081454003 0.0008790688255 1.176613146e-05
|
|
|
|
73 2 -23.68235401 -23.689761 0.003703492554 0.0009081461437 0.0008790688255 1.176637876e-05
|
|
|
|
74 2 -23.6767524 -23.69027 0.006758799335 7.17691406e-07 0 2.12574415e-07
|
|
|
|
74 2 -23.67677212 -23.69027 0.006748940142 7.176920437e-07 0 2.125746053e-07
|
|
|
|
75 2 -23.68166576 -23.690599 0.004466618296 0.0006366113443 0.0006137752031 6.341505337e-06
|
|
|
|
75 2 -23.68168543 -23.690599 0.004456782954 0.0006366118753 0.0006137752031 6.341630545e-06
|
|
|
|
76 2 -23.67999716 -23.69061 0.005306420531 9.68297633e-07 0 3.952489818e-07
|
|
|
|
76 2 -23.68001685 -23.69061 0.00529657559 9.682984579e-07 0 3.952493185e-07
|
|
|
|
77 2 -23.68010535 -23.690603 0.005248822829 0.0008909316284 0.0008590331775 1.209838544e-05
|
|
|
|
77 2 -23.68012504 -23.690603 0.005238979666 0.0008909323896 0.0008590331775 1.209863893e-05
|
|
|
|
78 2 -23.6849063 -23.687908 0.001500848005 0.0009326791409 0.0009010105438 1.159175175e-05
|
|
|
|
78 2 -23.68492593 -23.687908 0.001491032896 0.0009326798544 0.0009010105438 1.159198938e-05
|
|
|
|
79 2 -23.67952847 -23.690688 0.005579764805 0.0008876851925 0.0008470064935 1.373179005e-05
|
|
|
|
79 2 -23.67954816 -23.690688 0.005569919364 0.0008876859514 0.0008470064935 1.373204273e-05
|
|
|
|
80 2 -23.68317941 -23.689988 0.003404294699 0.0006441846419 0.0006194465272 7.196144075e-06
|
|
|
|
80 2 -23.68319907 -23.689988 0.003394465861 0.0006441851636 0.0006194465272 7.196266313e-06
|
|
|
|
81 2 -23.68323768 -23.689613 0.003187660629 0.0009115392712 0.0008740732235 1.494790081e-05
|
|
|
|
81 2 -23.68325733 -23.689613 0.00317783291 0.0009115400019 0.0008740732235 1.494814351e-05
|
|
|
|
82 2 -23.68183236 -23.690678 0.004422819221 0.0006364078337 0.0006123757017 7.224859322e-06
|
|
|
|
82 2 -23.68185203 -23.690678 0.004412983311 0.0006364083637 0.0006123757017 7.22498369e-06
|
|
|
|
83 2 -23.68198087 -23.69017 0.004094565491 0.0009027683695 0.0008750051428 9.384211416e-06
|
|
|
|
83 2 -23.68200054 -23.69017 0.004084730757 0.0009027691188 0.0008750051428 9.384461267e-06
|
|
|
|
84 2 -23.68485189 -23.687892 0.001520056975 0.001140506689 0.001112070142 1.160933803e-05
|
|
|
|
84 2 -23.68487152 -23.687892 0.001510240809 0.001140507566 0.001112070142 1.160969627e-05
|
|
|
|
85 2 -23.68273005 -23.690132 0.003700976108 0.0009071538362 0.000868018433 1.454415811e-05
|
|
|
|
85 2 -23.68274971 -23.690132 0.003691145347 0.0009071545764 0.000868018433 1.454440465e-05
|
|
|
|
86 2 -23.6801996 -23.690843 0.005321697702 0.0006294962317 0.0006081134763 5.673202092e-06
|
|
|
|
86 2 -23.68021929 -23.690843 0.005311855048 0.0006294967706 0.0006081134763 5.673329153e-06
|
|
|
|
87 2 -23.67959883 -23.690598 0.005499584052 0.001257399028 0.001217674833 1.196246195e-05
|
|
|
|
87 2 -23.67961852 -23.690598 0.005489738276 0.001257400116 0.001217674833 1.196271714e-05
|
|
|
|
88 2 -23.67871455 -23.690656 0.005970724707 0.0006241805738 0.0006024765556 6.895067849e-06
|
|
|
|
88 2 -23.67873425 -23.690656 0.005960873863 0.0006241811203 0.0006024765556 6.895196197e-06
|
|
|
|
89 2 -23.67886885 -23.690254 0.005692577258 0.001083056067 0.001043496047 1.615532345e-05
|
|
|
|
89 2 -23.67888855 -23.690254 0.005682727078 0.001083057007 0.001043496047 1.615570716e-05
|
|
|
|
90 2 -23.67963601 -23.690694 0.005528993783 0.0006263875608 0.0006010740387 7.903537073e-06
|
|
|
|
90 2 -23.67965571 -23.690694 0.005519146598 0.0006263880995 0.0006010740387 7.903663433e-06
|
|
|
|
91 2 -23.6820432 -23.690097 0.004026900268 0.0009027574441 0.0008730234819 1.123481118e-05
|
|
|
|
91 2 -23.68206287 -23.690097 0.004017066434 0.0009027581867 0.0008730234819 1.123505835e-05
|
|
|
|
92 2 -23.68477903 -23.688402 0.001811484714 0.0006565952458 0.000632180354 7.524679904e-06
|
|
|
|
92 2 -23.68479866 -23.688402 0.001801667827 0.0006565957526 0.000632180354 7.524799026e-06
|
|
|
|
93 2 -23.68426766 -23.688669 0.00220066818 0.001131884115 0.001092474256 1.608896952e-05
|
|
|
|
93 2 -23.6842873 -23.688669 0.002190848401 0.001131884999 0.001092474256 1.608933039e-05
|
|
|
|
94 2 -23.68019583 -23.690538 0.005171086529 0.000890921444 0.0008610145179 1.0067272e-05
|
|
|
|
94 2 -23.68021551 -23.690538 0.005161243565 0.000890922204 0.0008610145179 1.006752543e-05
|
|
|
|
95 2 -23.68291968 -23.689722 0.003401161855 0.0006455664034 0.0006251287867 7.046464181e-06
|
|
|
|
95 2 -23.68293933 -23.689722 0.003391332505 0.0006455669301 0.0006251287867 7.046587733e-06
|
|
|
|
96 2 -23.67897279 -23.690581 0.005804103895 7.440744002e-07 0 2.351667861e-07
|
|
|
|
96 2 -23.67899249 -23.690581 0.005794253989 7.440750433e-07 0 2.351669902e-07
|
|
|
|
97 2 -23.68410215 -23.688755 0.002326422803 0.0006510215457 0.0006251143895 8.030696504e-06
|
|
|
|
97 2 -23.6841218 -23.688755 0.002316601774 0.0006510220532 0.0006251143895 8.030815585e-06
|
|
|
|
98 2 -23.67369769 -23.689312 0.007807155296 0.0008603705074 0.0008290597083 1.275509629e-05
|
|
|
|
98 2 -23.67371744 -23.689312 0.007797282224 0.0008603713038 0.0008290597083 1.275536092e-05
|
|
|
|
99 2 -23.68490808 -23.687388 0.001239959792 0.001144248929 0.001120237475 9.804227974e-06
|
|
|
|
99 2 -23.68492771 -23.687388 0.001230143224 0.001144249807 0.001120237475 9.80458648e-06
|
|
|
|
100 2 -23.68176512 -23.690664 0.004449439603 0.000635755004 0.0006109402589 6.039082606e-06
|
|
|
|
100 2 -23.68178479 -23.690664 0.004439603685 0.0006357555325 0.0006109402589 6.039207306e-06
|
|
|
|
101 2 -23.67452536 -23.68941 0.007442320842 0.0006109707494 0.0005883553348 7.479344567e-06
|
|
|
|
101 2 -23.6745451 -23.68941 0.00743245014 0.0006109713115 0.0005883553348 7.479475988e-06
|
|
|
|
102 2 -23.68323253 -23.690035 0.003401236238 0.0009114851251 0.0008810062429 1.060038223e-05
|
|
|
|
102 2 -23.68325218 -23.690035 0.003391409388 0.0009114858624 0.0008810062429 1.060062799e-05
|
|
|
|
103 2 -23.67586857 -23.690015 0.007073216366 0.0008691580575 0.0008450195264 9.413577364e-06
|
|
|
|
103 2 -23.6758883 -23.690015 0.007063352402 0.0008691588468 0.0008450195264 9.413840007e-06
|
|
|
|
104 2 -23.67858056 -23.690752 0.006085720229 0.0006235474066 0.0005996415596 6.797602647e-06
|
|
|
|
104 2 -23.67860026 -23.690752 0.006075868708 0.000623547953 0.0005996415596 6.797731236e-06
|
|
|
|
105 2 -23.68299432 -23.689825 0.003415340986 0.000912109266 0.0008800215906 1.101720766e-05
|
|
|
|
105 2 -23.68301397 -23.689825 0.003405513728 0.0009121100033 0.0008800215906 1.101745333e-05
|
|
|
|
106 2 -23.67878042 -23.690562 0.005890787964 0.0008835102887 0.0008560011682 9.575577109e-06
|
|
|
|
106 2 -23.67880013 -23.690562 0.005880936811 0.0008835110619 0.0008560011682 9.575834821e-06
|
|
|
|
107 2 -23.6787625 -23.690622 0.005929750654 0.0008821088662 0.0008390017878 1.484154277e-05
|
|
|
|
107 2 -23.6787822 -23.690622 0.005919900643 0.0008821096292 0.0008390017878 1.484179711e-05
|
|
|
|
108 2 -23.6843614 -23.688764 0.002201301943 0.0009237282565 0.0008910185183 1.209460613e-05
|
|
|
|
108 2 -23.68438104 -23.688764 0.00219148243 0.0009237289761 0.0008910185183 1.209484555e-05
|
|
|
|
109 2 -23.68342409 -23.690011 0.003293455807 0.0006455203571 0.0006194287691 6.989025708e-06
|
|
|
|
109 2 -23.68344374 -23.690011 0.003283630323 0.0006455208747 0.0006194287691 6.989147689e-06
|
|
|
|
110 2 -23.68477972 -23.687696 0.001458139458 0.001141797429 0.001087589996 2.213653691e-05
|
|
|
|
110 2 -23.68479935 -23.687696 0.001448323758 0.001141798299 0.001087589996 2.213689216e-05
|
|
|
|
111 2 -23.67979746 -23.691019 0.005610771924 0.000887459373 0.0008540035129 1.130858252e-05
|
|
|
|
111 2 -23.67981715 -23.691019 0.005600926975 0.0008874601359 0.0008540035129 1.130883654e-05
|
|
|
|
112 2 -23.68441734 -23.689025 0.002303829391 6.714174643e-07 0 2.64476136e-07
|
|
|
|
112 2 -23.68443698 -23.689025 0.0022940095 6.714179984e-07 0 2.644763425e-07
|
|
|
|
113 2 -23.68210546 -23.689952 0.003923271926 7.375812229e-07 0 2.877101079e-07
|
|
|
|
113 2 -23.68212512 -23.689952 0.00391343916 7.375818418e-07 0 2.877103439e-07
|
|
|
|
114 2 -23.67937342 -23.69061 0.005618289442 0.0008858347755 0.0008580011655 9.722685841e-06
|
|
|
|
114 2 -23.67939312 -23.69061 0.005608441131 0.0008858355442 0.0008580011655 9.722942033e-06
|
|
|
|
115 2 -23.68101018 -23.690595 0.00479240779 0.0008941992502 0.0008680069124 9.370874929e-06
|
|
|
|
115 2 -23.68102987 -23.690595 0.004782566793 0.000894200007 0.0008680069124 9.371127015e-06
|
|
|
|
116 2 -23.67745486 -23.690231 0.006388070591 0.0006184384288 0.0005925892338 8.312418523e-06
|
|
|
|
116 2 -23.67747457 -23.690231 0.006378214165 0.000618438972 0.0005925892338 8.312546169e-06
|
|
|
|
117 2 -23.67811452 -23.690469 0.006177239476 0.0008788046752 0.0008500294113 1.135289585e-05
|
|
|
|
117 2 -23.67813423 -23.690469 0.006167385647 0.0008788054473 0.0008500294113 1.135315279e-05
|
|
|
|
118 2 -23.68280972 -23.690482 0.003836138569 0.0009064559094 0.0008740102974 1.179519195e-05
|
|
|
|
118 2 -23.68282938 -23.690482 0.003826308869 0.0009064566494 0.0008740102974 1.179543837e-05
|
|
|
|
119 2 -23.67445046 -23.689613 0.007581267809 0.0008635816867 0.0008320192305 1.187361442e-05
|
|
|
|
119 2 -23.6744702 -23.689613 0.007571399134 0.0008635824794 0.0008320192305 1.187387824e-05
|
|
|
|
120 2 -23.68503234 -23.687426 0.001196830092 0.001144005891 0.00109577735 1.970497022e-05
|
|
|
|
120 2 -23.68505197 -23.687426 0.001187015168 0.001144006759 0.00109577735 1.970532458e-05
|
|
|
|
121 2 -23.68304123 -23.689562 0.003260385131 0.0006464166332 0.0006265237426 6.301726958e-06
|
|
|
|
121 2 -23.68306088 -23.689562 0.003250557809 0.0006464171582 0.0006265237426 6.30185027e-06
|
|
|
|
122 2 -23.68136426 -23.6904 0.004517869631 4.267895573e-07 0 1.730266592e-07
|
|
|
|
122 2 -23.68138394 -23.6904 0.004508030379 4.267899969e-07 0 1.730268363e-07
|
|
|
|
123 2 -23.67844921 -23.690561 0.006055897319 0.0006225018068 0.0005982273815 6.582397275e-06
|
|
|
|
123 2 -23.67846891 -23.690561 0.006046044304 0.000622502352 0.0005982273815 6.582525333e-06
|
|
|
|
124 2 -23.6729401 -23.689107 0.008083450113 0.0008575379755 0.0008180073349 1.391602952e-05
|
|
|
|
124 2 -23.67295985 -23.689107 0.008073574679 0.0008575387714 0.0008180073349 1.391629465e-05
|
|
|
|
125 2 -23.68125436 -23.690145 0.004445318601 0.0008995456518 0.0008740766557 1.085109318e-05
|
|
|
|
125 2 -23.68127404 -23.690145 0.004435479711 0.0008995464075 0.0008740766557 1.085134442e-05
|
|
|
|
126 2 -23.67779557 -23.690482 0.006343216567 0.0006205800413 0.0005939983165 8.129412153e-06
|
|
|
|
126 2 -23.67781528 -23.690482 0.006333361506 0.0006205805865 0.0005939983165 8.129540341e-06
|
|
|
|
127 2 -23.68320023 -23.689864 0.003331887172 0.0009128887553 0.0008860124153 9.977737117e-06
|
|
|
|
127 2 -23.68321988 -23.689864 0.003322059766 0.0009128894952 0.0008860124153 9.977983479e-06
|
|
|
|
# Elastic_FCC.xyz
|
|
|
|
# Elastic_FCC.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
128 4 -46.44941938 -46.437936 0.002870844761 0.0007059505299 0.001265949446 0.00015753512
|
|
|
|
128 4 -46.44946084 -46.437936 0.002881209803 0.0007059517818 0.001265949446 0.0001575350021
|
|
|
|
129 4 -46.45314528 -46.438504 0.003660319384 0.0007168985926 0.001492549497 0.0002042264843
|
|
|
|
129 4 -46.45318664 -46.438504 0.003670659634 0.0007169000961 0.001492549497 0.0002042261294
|
|
|
|
130 4 -46.44682076 -46.436378 0.002610690695 0.0004860981401 0.000810592376 0.0001109193285
|
|
|
|
130 4 -46.44686229 -46.436378 0.002621072162 0.0004860988441 0.000810592376 0.000110919211
|
|
|
|
131 4 -46.45355379 -46.441551 0.003000696661 0.0008594099685 0.001283675193 0.0001241247211
|
|
|
|
131 4 -46.45359512 -46.441551 0.003011029465 0.0008594116243 0.001283675193 0.0001241243655
|
|
|
|
132 4 -46.42401968 -46.416957 0.001765670797 0.0007451662367 0.001186145859 0.0001212780517
|
|
|
|
132 4 -46.42406172 -46.416957 0.001776179649 0.0007451674526 0.001186145859 0.0001212777676
|
|
|
|
133 4 -46.45075505 -46.440495 0.002565013351 0.0007246800672 0.001212440514 0.0001129408763
|
|
|
|
133 4 -46.45079649 -46.440495 0.002575371375 0.0007246815689 0.001212440514 0.0001129405221
|
|
|
|
134 4 -46.45010223 -46.437972 0.003032557862 0.001112412647 0.002358226452 0.0003178539099
|
|
|
|
134 4 -46.45014367 -46.437972 0.003042916446 0.001112414546 0.002358226452 0.0003178534398
|
|
|
|
135 4 -46.46241821 -46.44586 0.004139552251 0.001073811853 0.002033949852 0.0002714150855
|
|
|
|
135 4 -46.46245921 -46.44586 0.004149801556 0.001073813806 0.002033949852 0.0002714146015
|
|
|
|
136 4 -46.44739559 -46.435744 0.002912897637 0.000836666936 0.001690849491 0.0002714270216
|
|
|
|
136 4 -46.4474371 -46.435744 0.002923274711 0.0008366681425 0.001690849491 0.0002714267875
|
|
|
|
137 4 -46.4523452 -46.438209 0.003534048848 0.0007011638302 0.001160049999 0.0001103010397
|
|
|
|
137 4 -46.45238658 -46.438209 0.00354439416 0.0007011650892 0.001160049999 0.0001103007441
|
|
|
|
138 4 -46.4363952 -46.42629 0.002526299848 0.0004829889629 0.0005297018029 1.496927505e-05
|
|
|
|
138 4 -46.43643698 -46.42629 0.002536745807 0.0004829896484 0.0005297018029 1.496915965e-05
|
|
|
|
139 4 -46.45463652 -46.443301 0.002833880627 0.0008550496854 0.001818421568 0.0002405038806
|
|
|
|
139 4 -46.45467783 -46.443301 0.002844207873 0.0008550513344 0.001818421568 0.0002405035249
|
|
|
|
140 4 -46.45132386 -46.439002 0.003080464442 0.0009776437861 0.001416973535 0.0001150987721
|
|
|
|
140 4 -46.45136527 -46.439002 0.003090817028 0.0009776453898 0.001416973535 0.0001150983581
|
|
|
|
141 4 -46.44219405 -46.432438 0.002439011477 0.0008916562501 0.001010469198 5.904351586e-05
|
|
|
|
141 4 -46.4422357 -46.432438 0.002449424645 0.0008916578761 0.001010469198 5.904333921e-05
|
|
|
|
142 4 -46.41838032 -46.412654 0.001431579987 0.0010993863 0.001801959766 0.0001913311795
|
|
|
|
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215 4 -46.44413769 -46.434505 0.002408171446 0.000865619144 0.001041637173 5.025581494e-05
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|
216 4 -46.45092746 -46.438768 0.003039863876 0.0008453593918 0.001098285027 8.722900382e-05
|
|
|
|
216 4 -46.45096887 -46.438768 0.003050216922 0.0008453608327 0.001098285027 8.722870768e-05
|
|
|
|
217 4 -46.45107994 -46.440254 0.002706483806 0.0004882485971 0.0006069892915 5.841297746e-05
|
|
|
|
217 4 -46.45112135 -46.440254 0.002716837075 0.0004882493106 0.0006069892915 5.841285839e-05
|
|
|
|
218 4 -46.43457248 -46.42286 0.002928119017 0.0004966701748 0.0007365242698 7.580604626e-05
|
|
|
|
218 4 -46.43461431 -46.42286 0.00293857668 0.0004966708682 0.0007365242698 7.580592817e-05
|
|
|
|
219 4 -46.42603852 -46.418078 0.001990131114 0.001048972503 0.002028412187 0.0002481860698
|
|
|
|
219 4 -46.42608051 -46.418078 0.002000628526 0.001048974228 0.002028412187 0.000248185672
|
|
|
|
220 4 -46.45342317 -46.440513 0.003227542908 0.000699582774 0.001158189967 0.0001378524557
|
|
|
|
220 4 -46.45346451 -46.440513 0.003237876554 0.0006995840397 0.001158189967 0.0001378521591
|
|
|
|
221 4 -46.41575494 -46.409824 0.001482734483 0.0007527978177 0.001759573812 0.0002392918993
|
|
|
|
221 4 -46.41579712 -46.409824 0.001493280413 0.0007527990274 0.001759573812 0.0002392916153
|
|
|
|
222 4 -46.45492584 -46.440329 0.003649209519 0.0005005573599 0.0009534044263 0.0001069299099
|
|
|
|
222 4 -46.45496713 -46.440329 0.00365953297 0.0005005584348 0.0009534044263 0.0001069297301
|
|
|
|
223 4 -46.44997363 -46.43773 0.00306090858 0.0006817503274 0.000926180328 7.406594152e-05
|
|
|
|
223 4 -46.45001507 -46.43773 0.003071266979 0.0006817513279 0.000926180328 7.40658218e-05
|
|
|
|
224 4 -46.42531399 -46.416525 0.002197246596 0.0005574124183 0.0007573664899 5.999083862e-05
|
|
|
|
224 4 -46.425356 -46.416525 0.002207749193 0.0005574134386 0.0007573664899 5.999066824e-05
|
|
|
|
225 4 -46.45383419 -46.440293 0.00338529711 0.0006952778751 0.0007725386722 1.896791e-05
|
|
|
|
225 4 -46.45387552 -46.440293 0.00339562912 0.0006952791412 0.0007725386722 1.896785007e-05
|
|
|
|
226 4 -46.45276775 -46.43839 0.003594438259 0.0005074067464 0.0005612022808 1.704849813e-05
|
|
|
|
226 4 -46.45280913 -46.43839 0.003604781587 0.0005074078183 0.0005612022808 1.704831885e-05
|
|
|
|
227 4 -46.45371473 -46.438916 0.003699681544 0.0006927906889 0.001650878554 0.00021608412
|
|
|
|
227 4 -46.45375609 -46.438916 0.003710021588 0.0006927919403 0.001650878554 0.0002160838271
|
|
|
|
# GSF_110.xyz
|
|
|
|
# GSF_110.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
228 24 -278.7394483 -279.068761 0.01372136367 2.284609691 1.756353161 0.04751025178
|
|
|
|
228 24 -278.7396582 -279.068761 0.01371261595 2.284602659 1.756353161 0.04751012859
|
|
|
|
229 24 -279.9014792 -279.784296 0.004882634301 0.9481136393 0.9057668891 0.02409144897
|
|
|
|
229 24 -279.9016906 -279.784296 0.004891442625 0.9481113852 0.9057668891 0.02409154257
|
|
|
|
230 24 -279.9930346 -279.901657 0.003807399636 0.279397582 0.001565946359 0.01127822147
|
|
|
|
230 24 -279.9932456 -279.901657 0.003816190289 0.279400233 0.001565946359 0.01127830538
|
|
|
|
231 24 -279.6325452 -279.584238 0.002012801298 1.573381636 1.035572248 0.05514579536
|
|
|
|
231 24 -279.6327567 -279.584238 0.002021611815 1.573379541 1.035572248 0.05514574386
|
|
|
|
232 24 -279.9014817 -279.784283 0.004883277923 0.9481032696 0.9056396189 0.02412042489
|
|
|
|
232 24 -279.9016931 -279.784283 0.004892086247 0.9481010155 0.9056396189 0.02412051848
|
|
|
|
233 24 -279.1808013 -279.302158 0.005056530987 2.389118819 1.771965137 0.06278114714
|
|
|
|
233 24 -279.1810122 -279.302158 0.005047739975 2.389116397 1.771965137 0.06278120133
|
|
|
|
234 24 -279.5890686 -279.55564 0.001392858267 1.951064774 1.405626506 0.0537291548
|
|
|
|
234 24 -279.5892802 -279.55564 0.001401675982 1.951062063 1.405626506 0.05372912749
|
|
|
|
235 24 -279.0100891 -279.246939 0.009868744695 1.576103354 0.4813964151 0.08186316519
|
|
|
|
235 24 -279.0102987 -279.246939 0.009860014039 1.576097337 0.4813964151 0.08186307778
|
|
|
|
236 24 -279.1808052 -279.302157 0.005056323767 2.389116647 1.771953347 0.06278160885
|
|
|
|
236 24 -279.1810162 -279.302157 0.005047532754 2.389114224 1.771953347 0.06278166304
|
|
|
|
237 24 -279.0102376 -279.246935 0.009862393498 1.575285671 0.4809484798 0.08192552358
|
|
|
|
237 24 -279.0104471 -279.246935 0.009853662889 1.575279641 0.4809484798 0.08192543637
|
|
|
|
238 24 -279.9930002 -279.896025 0.004040632216 0.2807267721 0.01060549839 0.01126086938
|
|
|
|
238 24 -279.9932111 -279.896025 0.004049422877 0.280729419 0.01060549839 0.01126095274
|
|
|
|
239 24 -279.6328052 -279.584237 0.002023673126 1.572278677 1.035836121 0.05511223623
|
|
|
|
239 24 -279.6330166 -279.584237 0.002032483535 1.572276586 1.035836121 0.05511218484
|
|
|
|
240 24 -278.8607501 -279.124427 0.01098653807 2.385274709 1.809545887 0.06238817031
|
|
|
|
240 24 -278.8609603 -279.124427 0.01097777996 2.385269302 1.809545887 0.06238812231
|
|
|
|
241 24 -279.2919059 -279.379366 0.003644169875 1.778967242 0.8982692706 0.07654340632
|
|
|
|
241 24 -279.2921166 -279.379366 0.003635392366 1.778964942 0.8982692706 0.0765434168
|
|
|
|
242 24 -279.2918491 -279.37937 0.003646705394 1.778930319 0.898081355 0.07655044254
|
|
|
|
242 24 -279.2920597 -279.37937 0.003637927838 1.778928014 0.898081355 0.07655045305
|
|
|
|
243 24 -278.8607478 -279.124427 0.0109866318 2.38527426 1.809523374 0.06238403375
|
|
|
|
243 24 -278.860958 -279.124427 0.01097787369 2.385268852 1.809523374 0.06238398575
|
|
|
|
244 24 -279.9930346 -279.901657 0.003807399638 0.2793975802 0.001570374478 0.01127760271
|
|
|
|
244 24 -279.9932456 -279.901657 0.00381619029 0.2794002312 0.001570374478 0.01127768663
|
|
|
|
245 24 -279.9061139 -279.79264 0.004728080765 0.8363547129 0.8392614852 0.02424521168
|
|
|
|
245 24 -279.9063253 -279.79264 0.004736887983 0.8363530021 0.8392614852 0.02424529253
|
|
|
|
246 24 -279.9930002 -279.896025 0.004040632214 0.280726774 0.01060243293 0.01126132299
|
|
|
|
246 24 -279.9932111 -279.896025 0.004049422876 0.2807294208 0.01060243293 0.01126140635
|
|
|
|
247 24 -278.8969699 -279.206496 0.01289691914 1.389133183 0.005326518563 0.06646589315
|
|
|
|
247 24 -278.897179 -279.206496 0.01288820655 1.389124144 0.005326518563 0.06646568615
|
|
|
|
248 24 -279.589073 -279.55564 0.001393043156 1.951056888 1.4056319 0.05372827821
|
|
|
|
248 24 -279.5892847 -279.55564 0.001401860871 1.951054177 1.4056319 0.0537282509
|
|
|
|
249 24 -279.9061247 -279.79264 0.004728530956 0.8363685573 0.8392625708 0.02424752332
|
|
|
|
249 24 -279.9063361 -279.79264 0.004737338167 0.8363668475 0.8392625708 0.02424760417
|
|
|
|
# GSF_112.xyz
|
|
|
|
# GSF_112.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
250 30 -345.1450219 -345.175835 0.00102710201 2.717319507 1.057395322 0.1392038604
|
|
|
|
250 30 -345.1452679 -345.175835 0.001018902696 2.717314534 1.057395322 0.1392036953
|
|
|
|
251 30 -346.8222185 -346.361714 0.01535015138 1.63223735 1.220284939 0.1010630802
|
|
|
|
251 30 -346.8224673 -346.361714 0.01535844467 1.632237407 1.220284939 0.1010632414
|
|
|
|
252 30 -346.3071027 -345.795524 0.01705262467 2.436246618 2.112860875 0.1171593408
|
|
|
|
252 30 -346.3073521 -345.795524 0.01706093586 2.436245471 2.112860875 0.1171593089
|
|
|
|
253 30 -344.8860137 -345.164602 0.009286276292 3.314778772 1.765832199 0.1575967754
|
|
|
|
253 30 -344.8862591 -345.164602 0.009278096025 3.314769267 1.765832199 0.1575962557
|
|
|
|
254 30 -346.967613 -346.593523 0.01246966674 1.328225123 0.01148867129 0.0867336502
|
|
|
|
254 30 -346.967861 -346.593523 0.01247793188 1.328227318 0.01148867129 0.08673381372
|
|
|
|
255 30 -346.7947215 -346.396186 0.01328451624 1.743707929 0.9954683928 0.09785709742
|
|
|
|
255 30 -346.7949703 -346.396186 0.0132928107 1.743707292 0.9954683928 0.09785718963
|
|
|
|
256 30 -345.0963509 -345.319406 0.007435170113 3.75512652 1.772040852 0.1804899161
|
|
|
|
256 30 -345.0965972 -345.319406 0.007426961493 3.755119172 1.772040852 0.1804894956
|
|
|
|
257 30 -345.6488034 -345.594794 0.001800312194 3.429960184 1.516014157 0.1669272521
|
|
|
|
257 30 -345.6490513 -345.594794 0.001808575571 3.429958035 1.516014157 0.1669270445
|
|
|
|
258 30 -346.2857189 -345.98566 0.01000196269 2.707665595 1.406252265 0.1355673484
|
|
|
|
258 30 -346.285968 -345.98566 0.01001026741 2.707663999 1.406252265 0.1355671916
|
|
|
|
259 30 -345.7073698 -345.383994 0.01077919414 2.464237777 0.963574308 0.1337791268
|
|
|
|
259 30 -345.7076178 -345.383994 0.01078745868 2.46423889 0.963574308 0.1337791221
|
|
|
|
260 30 -346.9672413 -346.582564 0.0128225778 1.328996612 0.0126740587 0.08673654748
|
|
|
|
260 30 -346.9674893 -346.582564 0.01283084299 1.328998806 0.0126740587 0.08673671097
|
|
|
|
261 30 -345.3320821 -345.452139 0.004001895001 4.516038352 2.787719406 0.1519621201
|
|
|
|
261 30 -345.3323313 -345.452139 0.0039935904 4.516034655 2.787719406 0.1519620497
|
|
|
|
262 30 -346.9676198 -346.593523 0.01246989429 1.328209435 0.01148834 0.08673288206
|
|
|
|
262 30 -346.9678678 -346.593523 0.01247815942 1.328211629 0.01148834 0.08673304558
|
|
|
|
263 30 -345.5947013 -345.281949 0.01042507708 2.924115016 1.873142686 0.1300207772
|
|
|
|
263 30 -345.5949496 -345.281949 0.01043335207 2.924113681 1.873142686 0.1300207465
|
|
|
|
264 30 -346.1583459 -345.928661 0.007656162776 3.427695977 2.100874472 0.1329994171
|
|
|
|
264 30 -346.1585957 -345.928661 0.007664489671 3.427692392 2.100874472 0.132999286
|
|
|
|
265 30 -344.6852468 -345.111657 0.0142136744 4.880436587 3.358068319 0.1517799706
|
|
|
|
265 30 -344.6854947 -345.111657 0.01420541093 4.880428055 3.358068319 0.1517796369
|
|
|
|
266 30 -346.8149416 -346.367123 0.01492728666 1.700993876 1.335797131 0.1013860192
|
|
|
|
266 30 -346.8151904 -346.367123 0.01493558137 1.700993179 1.335797131 0.1013862027
|
|
|
|
267 30 -346.9671913 -346.582565 0.01282087653 1.328984685 0.01254743735 0.08673752915
|
|
|
|
267 30 -346.9674393 -346.582565 0.01282914174 1.328986877 0.01254743735 0.08673769252
|
|
|
|
268 30 -344.5298816 -344.91356 0.01278928057 4.310110663 3.441834403 0.129385201
|
|
|
|
268 30 -344.5301287 -344.91356 0.01278104208 4.310099609 3.441834403 0.1293848618
|
|
|
|
269 30 -346.3482193 -345.836703 0.01705054386 2.178096016 1.608769148 0.1177899816
|
|
|
|
269 30 -346.3484685 -345.836703 0.01705884991 2.178096802 1.608769148 0.1177899133
|
|
|
|
270 30 -344.9148119 -344.984307 0.002316502588 3.519866142 2.542628782 0.122054942
|
|
|
|
270 30 -344.9150591 -344.984307 0.002308264838 3.519858212 2.542628782 0.1220548028
|
|
|
|
271 30 -346.7854625 -346.393931 0.01305105071 1.941977327 1.211680725 0.09899560111
|
|
|
|
271 30 -346.7857114 -346.393931 0.01305934818 1.941975359 1.211680725 0.09899565206
|
|
|
|
# Liquid.xyz
|
|
|
|
# Liquid.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
272 100 -1104.74438 -1105.601723 0.008573429205 31.15937695 31.39853886 0.5823254414
|
|
|
|
272 100 -1104.745209 -1105.601723 0.008565137391 31.15939863 31.39853886 0.5823258595
|
|
|
|
273 100 -1098.996344 -1099.673012 0.006766680268 34.32632724 32.03167218 0.6352150939
|
|
|
|
273 100 -1098.997142 -1099.673012 0.006758695638 34.3263521 32.03167218 0.6352156539
|
|
|
|
274 100 -1123.749901 -1121.31506 0.02434840842 23.69893263 20.81076453 0.4839981406
|
|
|
|
274 100 -1123.75073 -1121.31506 0.02435669988 23.6989518 20.81076453 0.4839989219
|
|
|
|
# Surface.xyz
|
|
|
|
# Surface.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
275 24 -279.9930005 -279.911828 0.003382185713 0.2807270427 0.002753093533 0.01162915239
|
|
|
|
275 24 -279.9932114 -279.911828 0.003390976374 0.2807296895 0.002753093533 0.0116292369
|
|
|
|
276 48 -551.0944517 -555.359452 0.08885417361 6.531048693 0.003020630398 0.1946214819
|
|
|
|
276 48 -551.0948566 -555.359452 0.08884573832 6.531041263 0.003020630398 0.1946213156
|
|
|
|
277 40 -458.2093418 -459.216162 0.02517050621 5.604002003 5.0461364 0.1096924872
|
|
|
|
277 40 -458.2096687 -459.216162 0.02516233339 5.603993748 5.0461364 0.1096924818
|
|
|
|
278 40 -459.8569274 -461.144076 0.03217871397 2.687848612 0.005582740008 0.08164260538
|
|
|
|
278 40 -459.8572531 -461.144076 0.03217057273 2.68784567 0.005582740008 0.08164231274
|
|
|
|
279 24 -279.896271 -279.635146 0.01088020901 1.236335059 1.288799837 0.008642248364
|
|
|
|
279 24 -279.8964828 -279.635146 0.01088903218 1.236329378 1.288799837 0.008642179676
|
|
|
|
280 30 -346.9676134 -346.592525 0.0125029468 1.328224335 0.008446203407 0.08667751971
|
|
|
|
280 30 -346.9678614 -346.592525 0.01251121193 1.32822653 0.008446203407 0.08667768322
|
|
|
|
281 30 -345.8876968 -345.744506 0.004773028224 3.991628213 3.124961367 0.08608541838
|
|
|
|
281 30 -345.8879465 -345.744506 0.004781349485 3.991621312 3.124961367 0.08608530356
|
|
|
|
# Volume_A15.xyz
|
|
|
|
# Volume_A15.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
282 8 -66.46730818 -66.990732 0.06542797708 4.995034662e-15 0 8.273908179e-16
|
|
|
|
282 8 -66.46733144 -66.990732 0.06542507042 6.292374112e-15 0 1.058325881e-15
|
|
|
|
283 8 -72.67688678 -72.957807 0.03511502792 1.595285974e-14 0 2.868582108e-15
|
|
|
|
283 8 -72.67704041 -72.957807 0.03509582404 2.122626763e-14 0 3.04436742e-15
|
|
|
|
284 8 -94.20689135 -94.145745 0.007643293569 1.369954562e-14 0 2.071514045e-15
|
|
|
|
284 8 -94.20694875 -94.145745 0.007650469047 1.612695049e-14 0 2.109719362e-15
|
|
|
|
285 8 -94.43959931 -94.554682 0.01438533645 4.783609282e-15 0 7.331864199e-16
|
|
|
|
285 8 -94.43965931 -94.554682 0.01437783605 4.636893866e-15 0 7.740330451e-16
|
|
|
|
286 8 -79.39843481 -79.438363 0.004991023793 1.151737276e-14 0 1.937107882e-15
|
|
|
|
286 8 -79.39856373 -79.438363 0.004974908255 2.509221988e-14 0 3.755965446e-15
|
|
|
|
287 8 -69.38881649 -69.627817 0.02987506376 4.228527515e-15 0 7.199825227e-16
|
|
|
|
287 8 -69.38884282 -69.627817 0.02987177293 3.839355742e-15 0 6.166941957e-16
|
|
|
|
288 8 -83.05446756 -82.604907 0.05619507032 5.411276291e-15 0 8.138744308e-16
|
|
|
|
288 8 -83.0545189 -82.604907 0.056201488 6.106237477e-15 0 7.773006775e-16
|
|
|
|
289 8 14.36913962 14.89048 0.0651675472 5.157466919e-14 0 7.706671672e-15
|
|
|
|
289 8 14.36893927 14.89048 0.06519259094 6.490312295e-14 0 9.763168283e-15
|
|
|
|
290 8 -94.13370639 -94.367599 0.02923657602 1.683119833e-14 0 2.567167355e-15
|
|
|
|
290 8 -94.13376996 -94.367599 0.0292286297 1.450973295e-14 0 2.197714568e-15
|
|
|
|
291 8 -89.38604871 -89.248227 0.01722771325 4.977199781e-15 0 7.390644809e-16
|
|
|
|
291 8 -89.38611386 -89.248227 0.01723585771 5.333821949e-15 0 7.775897981e-16
|
|
|
|
292 8 -87.49613315 -87.211997 0.03551701909 9.952338837e-15 0 1.316510558e-15
|
|
|
|
292 8 -87.49619464 -87.211997 0.03552470525 8.204896556e-15 0 1.105597095e-15
|
|
|
|
293 8 -93.42132543 -93.66897 0.03095557141 2.8562518e-15 0 4.642256667e-16
|
|
|
|
293 8 -93.42139186 -93.66897 0.03094726694 2.914289253e-15 0 4.358532721e-16
|
|
|
|
294 8 -8.052202006 -7.989166 0.007879500768 8.174634396e-14 0 1.240473427e-14
|
|
|
|
294 8 -8.052408096 -7.989166 0.007905261965 5.820471529e-14 0 9.589736593e-15
|
|
|
|
295 8 -85.37693467 -84.982834 0.04926258433 2.831311053e-15 0 5.157911135e-16
|
|
|
|
295 8 -85.37699143 -84.982834 0.04926967816 2.25308193e-15 0 3.282964178e-16
|
|
|
|
296 8 -92.37316601 -92.536373 0.02040087413 2.100002905e-14 0 3.36854387e-15
|
|
|
|
296 8 -92.37323383 -92.536373 0.02039239617 1.781730319e-14 0 2.869088069e-15
|
|
|
|
297 8 -26.57148801 -26.77612 0.02557899887 4.634989537e-14 0 7.01926838e-15
|
|
|
|
297 8 -26.57169321 -26.77612 0.02555334914 3.722568957e-14 0 6.12999234e-15
|
|
|
|
298 8 -77.90862144 -77.544107 0.04556430478 8.230827327e-15 0 1.117198059e-15
|
|
|
|
298 8 -77.90866149 -77.544107 0.04556931099 4.718403291e-15 0 7.82035027e-16
|
|
|
|
299 8 -80.55559422 -80.114217 0.0551721519 8.779457449e-15 0 1.115933156e-15
|
|
|
|
299 8 -80.55563987 -80.114217 0.05517785882 7.690247523e-15 0 1.19775428e-15
|
|
|
|
300 8 -41.83480737 -42.143041 0.03852920382 2.922898526e-14 0 4.818527239e-15
|
|
|
|
300 8 -41.83500694 -42.143041 0.03850425696 4.320621035e-14 0 7.022862534e-15
|
|
|
|
301 8 -91.02064653 -91.040671 0.002503058593 4.602852652e-15 0 7.778789187e-16
|
|
|
|
301 8 -91.0207139 -91.040671 0.002494637097 4.870503311e-15 0 7.04659132e-16
|
|
|
|
302 8 -84.76860696 -84.499231 0.03367199521 3.497631141e-14 0 6.588805022e-15
|
|
|
|
302 8 -84.76871066 -84.499231 0.03368495759 3.263017465e-14 0 5.995312753e-15
|
|
|
|
303 8 -60.71230661 -61.825173 0.1391082987 1.530720138e-14 0 2.761896614e-15
|
|
|
|
303 8 -60.71232596 -61.825173 0.1391058795 1.525739923e-14 0 2.740212571e-15
|
|
|
|
304 8 -91.58119533 -91.156873 0.05304029108 3.262241541e-15 0 5.122674565e-16
|
|
|
|
304 8 -91.58126104 -91.156873 0.05304850544 2.371424987e-15 0 3.691753572e-16
|
|
|
|
305 8 -54.28632784 -54.658744 0.04655202024 9.354138792e-14 0 1.631806886e-14
|
|
|
|
305 8 -54.28651746 -54.658744 0.04652831778 9.1927999e-14 0 1.619696287e-14
|
|
|
|
306 8 -72.29250988 -72.277255 0.001906859504 2.205457868e-15 0 3.904573424e-16
|
|
|
|
306 8 -72.29254008 -72.277255 0.001910634789 2.067690874e-15 0 3.0939516e-16
|
|
|
|
307 8 -75.14362522 -74.923334 0.02753640308 3.701535352e-15 0 6.225037124e-16
|
|
|
|
307 8 -75.14366005 -74.923334 0.02754075605 3.276487179e-15 0 5.435466891e-16
|
|
|
|
308 8 -64.41770167 -64.798066 0.04754554182 1.127764265e-14 0 1.802811372e-15
|
|
|
|
308 8 -64.41787607 -64.798066 0.04752374092 9.567991212e-15 0 1.517593921e-15
|
|
|
|
309 8 -93.30049446 -93.048342 0.03151905797 7.681702715e-15 0 1.381866773e-15
|
|
|
|
309 8 -93.30055253 -93.048342 0.03152631678 9.16253879e-15 0 1.539729433e-15
|
|
|
|
310 8 -63.56337379 -64.38702 0.1029557758 4.650514189e-15 0 7.119955667e-16
|
|
|
|
310 8 -63.56339475 -64.38702 0.1029531559 2.741410705e-15 0 4.813044494e-16
|
|
|
|
311 8 -88.81213089 -88.352871 0.05740748614 1.06022414e-14 0 1.834397796e-15
|
|
|
|
311 8 -88.81221251 -88.352871 0.05741768908 1.347569279e-14 0 2.119524897e-15
|
|
|
|
# Volume_BCC.xyz
|
|
|
|
# Volume_BCC.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
312 2 -16.38921524 -16.763625 0.1872048792 1.091415444e-15 0 3.538835891e-16
|
|
|
|
312 2 -16.3892208 -16.763625 0.1872021017 8.055096513e-16 0 2.752427915e-16
|
|
|
|
313 2 16.19624649 16.314145 0.05894925735 1.173445822e-13 0 4.623327184e-14
|
|
|
|
313 2 16.19621342 16.314145 0.05896578873 7.035458691e-14 0 2.798745032e-14
|
|
|
|
314 2 -21.24230445 -21.209071 0.0166167252 3.58522766e-15 0 1.320703051e-15
|
|
|
|
314 2 -21.24233305 -21.209071 0.01663102623 2.234837888e-15 0 7.898812933e-16
|
|
|
|
315 2 -15.80560305 -15.780524 0.01253952506 2.124997331e-14 0 8.053381457e-15
|
|
|
|
315 2 -15.80564436 -15.780524 0.01256018007 2.059777585e-14 0 7.852840195e-15
|
|
|
|
316 2 -19.05541566 -19.002205 0.02660533035 6.075933654e-15 0 2.014708381e-15
|
|
|
|
316 2 -19.0554496 -19.002205 0.02662229766 4.707323882e-15 0 1.629118937e-15
|
|
|
|
317 2 -22.67415824 -22.620568 0.02679512237 1.10144969e-15 0 3.6429193e-16
|
|
|
|
317 2 -22.67418212 -22.620568 0.02680706246 2.614416478e-15 0 1.023486851e-15
|
|
|
|
318 2 4.042473605 4.096885 0.02720569762 1.990243398e-14 0 6.927329081e-15
|
|
|
|
318 2 4.042432039 4.096885 0.02722648067 2.582921959e-14 0 7.72530188e-15
|
|
|
|
319 2 56.21038668 56.26276 0.02618665979 2.330055887e-13 0 7.460626361e-14
|
|
|
|
319 2 56.21033325 56.26276 0.02621337524 6.437757669e-14 0 1.684080844e-14
|
|
|
|
320 2 -22.55810417 -22.585113 0.01350441546 3.090418514e-15 0 1.128726742e-15
|
|
|
|
320 2 -22.55812404 -22.585113 0.01349447872 2.934881443e-15 0 1.170360105e-15
|
|
|
|
321 2 -21.75997641 -21.795501 0.0177622946 1.233796996e-15 0 3.885780586e-16
|
|
|
|
321 2 -21.75999407 -21.795501 0.01775346695 5.389157964e-16 0 1.989149586e-16
|
|
|
|
322 2 33.30762745 33.110078 0.09877472401 3.266445465e-14 0 1.196323133e-14
|
|
|
|
322 2 33.307593 33.110078 0.09875749949 3.226078415e-14 0 9.46233832e-15
|
|
|
|
323 2 -20.82156898 -20.885998 0.03221450902 1.524284057e-15 0 5.181040782e-16
|
|
|
|
323 2 -20.82158372 -20.885998 0.03220713949 1.149094239e-15 0 3.60822483e-16
|
|
|
|
324 2 -23.55238606 -23.601336 0.02447496979 1.337109936e-15 0 4.861878767e-16
|
|
|
|
324 2 -23.55240649 -23.601336 0.02446475277 1.645341111e-15 0 6.113228774e-16
|
|
|
|
325 2 -23.17147422 -23.207313 0.01791939183 1.137777477e-15 0 3.423019966e-16
|
|
|
|
325 2 -23.17149512 -23.207313 0.01790894248 2.937606127e-15 0 9.697459967e-16
|
|
|
|
326 2 -19.78175681 -19.898089 0.05816609282 4.65469206e-15 0 1.88622266e-15
|
|
|
|
326 2 -19.78176848 -19.898089 0.05816026146 3.206835173e-15 0 1.246687938e-15
|
|
|
|
327 2 -23.45028364 -23.405474 0.02240481792 9.704285623e-16 0 2.486436982e-16
|
|
|
|
327 2 -23.45030426 -23.405474 0.02241513077 1.103507767e-15 0 4.157553931e-16
|
|
|
|
328 2 -4.653024677 -4.781324 0.06414966149 5.862363435e-15 0 2.087450583e-15
|
|
|
|
328 2 -4.65307453 -4.781324 0.06412473479 1.483484967e-14 0 3.771288837e-15
|
|
|
|
329 2 -18.67535879 -18.864936 0.09478860351 8.772694032e-16 0 3.191891196e-16
|
|
|
|
329 2 -18.6753677 -18.864936 0.0947841498 9.922375661e-16 0 3.515706245e-16
|
|
|
|
330 2 -17.53441811 -17.813086 0.1393339454 9.231597914e-16 0 3.307539428e-16
|
|
|
|
330 2 -17.53442493 -17.813086 0.1393305363 3.703055658e-16 0 1.20274161e-16
|
|
|
|
331 2 -11.04838015 -11.197201 0.07441042436 7.148644112e-15 0 2.102484853e-15
|
|
|
|
331 2 -11.04842926 -11.197201 0.07438586763 1.150235279e-14 0 3.454123561e-15
|
|
|
|
332 2 -23.68490966 -23.696705 0.005897672108 1.154186372e-15 0 3.700743415e-16
|
|
|
|
332 2 -23.68492926 -23.696705 0.005887869384 2.123939382e-15 0 6.813126452e-16
|
|
|
|
# Volume_FCC.xyz
|
|
|
|
# Volume_FCC.xyz
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
|
|
333 4 -19.13347922 -19.075994 0.01437130614 6.826739108e-15 0 1.496343558e-15
|
|
|
|
333 4 -19.13357869 -19.075994 0.0143961719 1.329315554e-14 0 3.314406041e-15
|
|
|
|
334 4 -35.26070621 -34.873619 0.09677180221 1.160828265e-15 0 2.631177972e-16
|
|
|
|
334 4 -35.26072233 -34.873619 0.09677583338 8.730748016e-16 0 1.864285636e-16
|
|
|
|
335 4 -43.93366453 -43.950003 0.0040846187 1.409628014e-15 0 3.303202619e-16
|
|
|
|
335 4 -43.93369385 -43.950003 0.004077287669 1.683392501e-15 0 4.196585209e-16
|
|
|
|
336 4 -41.03690481 -40.991909 0.01124895326 4.635916538e-15 0 1.162084029e-15
|
|
|
|
336 4 -41.03696405 -40.991909 0.01126376229 4.25983607e-15 0 9.834436506e-16
|
|
|
|
337 4 -43.42242783 -43.453929 0.007875292488 2.318093505e-14 0 6.673450437e-15
|
|
|
|
337 4 -43.42248008 -43.453929 0.007862229828 1.245785098e-14 0 3.495848687e-15
|
|
|
|
338 4 -42.67380781 -42.686077 0.003067297971 1.361177999e-15 0 2.956980725e-16
|
|
|
|
338 4 -42.6738357 -42.686077 0.003060325446 9.389737656e-16 0 2.211411031e-16
|
|
|
|
339 4 -33.58853812 -33.224653 0.09097127959 5.518847642e-16 0 1.08275657e-16
|
|
|
|
339 4 -33.58855193 -33.224653 0.09097473132 1.317966364e-15 0 2.933128277e-16
|
|
|
|
340 4 -27.01163658 -26.862709 0.03723189534 4.704368988e-15 0 9.857137632e-16
|
|
|
|
340 4 -27.01173058 -26.862709 0.03725539489 3.682944582e-15 0 8.583276343e-16
|
|
|
|
341 4 -25.59009147 -25.519883 0.01755211774 1.130986493e-15 0 2.856511324e-16
|
|
|
|
341 4 -25.59010086 -25.519883 0.01755446476 8.917491094e-16 0 2.116362641e-16
|
|
|
|
342 4 3.441881801 3.463071 0.005297299864 1.989984038e-14 0 4.603297678e-15
|
|
|
|
342 4 3.441783426 3.463071 0.005321893397 1.201108661e-14 0 2.756746654e-15
|
|
|
|
343 4 -31.90721821 -31.59595 0.07781705319 1.323470098e-15 0 3.293083399e-16
|
|
|
|
343 4 -31.90723019 -31.59595 0.07782004868 6.177491325e-16 0 1.377659561e-16
|
|
|
|
344 4 -45.06026255 -45.100466 0.01005086184 2.919646617e-15 0 6.914582488e-16
|
|
|
|
344 4 -45.06031163 -45.100466 0.01003859173 1.940993631e-15 0 4.85281191e-16
|
|
|
|
345 4 -46.03951745 -46.052258 0.003185137115 1.11931478e-15 0 2.630997272e-16
|
|
|
|
345 4 -46.03956301 -46.052258 0.003173747018 8.500640653e-16 0 2.15105711e-16
|
|
|
|
346 4 -30.24296845 -30.001189 0.06044486315 7.064926245e-16 0 1.594499995e-16
|
|
|
|
346 4 -30.24297915 -30.001189 0.06044753861 5.520708064e-16 0 1.488248182e-16
|
|
|
|
347 4 -22.95808404 -22.8504 0.02692101106 5.437085264e-16 0 1.259842924e-16
|
|
|
|
347 4 -22.95809298 -22.8504 0.02692324581 9.73562068e-16 0 2.416325242e-16
|
|
|
|
348 4 -9.129806462 -9.164691 0.008721134552 1.523379766e-14 0 3.544907423e-15
|
|
|
|
348 4 -9.129907371 -9.164691 0.008695907282 1.849442755e-14 0 4.342428471e-15
|
|
|
|
349 4 -24.21762174 -24.150343 0.01681968425 4.254990621e-16 0 7.777343584e-17
|
|
|
|
349 4 -24.21763099 -24.150343 0.0168219966 5.015361281e-16 0 1.142026288e-16
|
|
|
|
350 4 -46.44757243 -46.426795 0.00519435833 1.723920676e-15 0 4.706883031e-16
|
|
|
|
350 4 -46.44761394 -46.426795 0.005204734586 9.86592618e-16 0 2.474872159e-16
|
|
|
|
351 4 -28.62071021 -28.451145 0.04239130145 5.542529259e-15 0 1.58199553e-15
|
|
|
|
351 4 -28.62072013 -28.451145 0.04239378371 6.055618828e-15 0 1.747227941e-15
|
|
|
|
352 4 40.31514224 40.341566 0.006605938954 4.828176926e-14 0 9.961761651e-15
|
|
|
|
352 4 40.31504594 40.341566 0.006630014132 5.440501363e-14 0 1.246578163e-14
|
|
|
|
353 4 19.51200512 19.617912 0.02647671976 4.8417352e-14 0 1.10333971e-14
|
|
|
|
353 4 19.5119097 19.617912 0.02650057603 2.813519851e-14 0 6.891206413e-15
|
|
|
|
354 4 -27.06317232 -26.954384 0.02719707904 1.225579373e-15 0 2.795796002e-16
|
|
|
|
354 4 -27.06318186 -26.954384 0.02719946611 1.476961946e-16 0 3.252606517e-17
|
|
|
|
355 4 -46.36817163 -46.323696 0.01111890855 3.349394815e-15 0 8.662052557e-16
|
|
|
|
355 4 -46.36820911 -46.323696 0.01112827654 3.733640788e-15 0 9.517849472e-16
|
|
|
|
356 4 -45.87280132 -45.828947 0.01096358026 1.389391137e-15 0 2.723515857e-16
|
|
|
|
356 4 -45.87283527 -45.828947 0.01097206759 1.868341477e-15 0 4.319461455e-16
|
|
|
|
357 4 -38.47137851 -38.16029 0.07777212715 3.37383202e-15 0 7.929131888e-16
|
|
|
|
357 4 -38.47140009 -38.16029 0.07777752238 2.095032516e-15 0 4.581115579e-16
|
|
|
|
358 4 -33.06764734 -32.919741 0.03697658594 1.702490143e-14 0 4.757190012e-15
|
|
|
|
358 4 -33.06773158 -32.919741 0.03699764463 5.395787589e-15 0 1.225293015e-15
|
|
|
|
359 4 -41.34512954 -41.272675 0.01811363569 7.698716677e-15 0 2.185584432e-15
|
|
|
|
359 4 -41.34515588 -41.272675 0.01812021982 6.360031364e-15 0 1.717708278e-15
|
|
|
|
360 4 -39.95828656 -39.753322 0.051241139 7.845705938e-16 0 2.019362391e-16
|
|
|
|
360 4 -39.95831076 -39.753322 0.05124718962 3.27319922e-15 0 8.271183799e-16
|
|
|
|
361 4 -37.66196899 -37.547435 0.02863349691 3.873442429e-15 0 9.326307088e-16
|
|
|
|
361 4 -37.6620403 -37.547435 0.02865132425 4.356903402e-15 0 1.070541225e-15
|
|
|
|
362 4 -36.8970807 -36.52595 0.09278267608 1.508722078e-15 0 3.701466217e-16
|
|
|
|
362 4 -36.8970995 -36.52595 0.09278737396 7.486954785e-16 0 1.718821844e-16
|
|
|
|
363 4 -45.03333642 -45.016087 0.004312354579 1.937613906e-15 0 4.039014493e-16
|
|
|
|
363 4 -45.03336765 -45.016087 0.004320162589 1.632167385e-15 0 3.625572065e-16
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exapde