388 lines
49 KiB
Plaintext
388 lines
49 KiB
Plaintext
# Displaced_A15.xyz
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config # atoms volume energy DFT energy energy error force DFT force force error
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1 64 1191.016129 -754.239768 -754.220443 0.0003019536715 7.114871757 8.398670477 0.1695557832
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2 64 1191.016129 -753.7481488 -753.865255 0.001829784368 8.386710671 9.134430545 0.1759889315
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3 64 1191.016129 -754.1045865 -754.0221 0.001288852097 7.745893493 9.017261102 0.1535051337
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4 64 1191.016129 -754.3352492 -754.279613 0.0008693163237 7.141398358 8.381725092 0.1470272165
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5 64 1191.016129 -753.7390488 -753.777209 0.0005962536982 8.559864212 9.478314477 0.1599737353
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6 64 1191.016129 -754.1350606 -754.048643 0.001350275659 7.125973492 8.465317938 0.1492137965
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7 64 1191.016129 -754.3192932 -754.317603 2.640994023e-05 7.146736476 8.127690491 0.1293428957
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8 64 1191.016129 -754.0300838 -753.969161 0.0009519190691 8.306786503 9.425464952 0.144726961
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9 64 1191.016129 -754.1789472 -754.141988 0.0005774880456 7.589147667 8.821346913 0.1562251608
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# Displaced_BCC.xyz
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config # atoms volume energy DFT energy energy error force DFT force force error
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10 54 988.0479474 -630.9511271 -631.019667 0.001269257072 16.45090046 16.625876 0.2011388903
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11 54 988.0479474 -631.6415899 -631.719595 0.00144453882 15.52807832 15.58666626 0.2008905704
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12 54 988.0479474 -631.1690717 -631.386255 0.004021913114 16.05429981 15.92378883 0.1885050869
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13 54 988.0479474 -632.5637097 -632.575826 0.0002243754829 14.58341036 14.55977162 0.1840867908
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14 54 988.0479474 -630.128723 -630.450212 0.005953500291 17.4135469 16.96340726 0.2004262579
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15 54 988.0479474 -631.5496733 -631.669379 0.002216771672 15.93055416 16.05757315 0.1985387875
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16 54 988.0479474 -632.2011582 -632.431277 0.004261460157 15.15844179 14.69810718 0.193025243
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17 54 988.0479474 -630.8938576 -630.960068 0.001226119006 16.03733229 15.99073148 0.1838781855
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18 54 988.0479474 -623.635469 -623.378198 0.004764277831 24.0443294 24.67640432 0.2554135698
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# Displaced_FCC.xyz
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config # atoms volume energy DFT energy energy error force DFT force force error
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19 48 889.0559462 -555.9736438 -555.899463 0.001545434108 5.381668461 6.084617063 0.07848426343
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20 48 889.0559462 -555.9807201 -555.922478 0.001213376388 5.492407199 6.297071211 0.09272626513
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21 48 889.0559462 -555.8362146 -555.800269 0.0007488667685 5.538971182 6.021098636 0.08165961852
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22 48 889.0559462 -556.221859 -556.196151 0.0005355828547 4.650599881 5.127955094 0.06983880934
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23 48 889.0559462 -555.5903634 -555.488929 0.002113216964 6.316246126 7.050223459 0.09863942093
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24 48 889.0559462 -556.054531 -556.027926 0.0005542705749 5.144372144 5.611881174 0.07532849334
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25 48 889.0559462 -556.042969 -555.968399 0.001553542708 5.256474014 5.979217189 0.09018814209
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26 48 889.0559462 -556.0476229 -556.047132 1.02264757e-05 5.022262418 5.544452585 0.08281260893
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27 48 889.0559462 -555.7888733 -555.747848 0.0008546946787 5.875149824 6.47892568 0.09188021396
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# Elastic_BCC.xyz
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config # atoms volume energy DFT energy energy error force DFT force force error
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28 2 36.40799882 -23.68982108 -23.689367 0.0002270388554 0.0006173153829 0.0006222748589 3.412818336e-06
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29 2 36.47727251 -23.68983848 -23.689888 2.476046779e-05 0.0006122766086 0.0006166052222 2.590948112e-06
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30 2 36.47184897 -23.68986593 -23.689996 6.503296041e-05 0.0008746372027 0.0008810425642 3.663849801e-06
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31 2 36.62078348 -23.68949555 -23.690957 0.0007307236292 9.939434046e-07 0 3.979601123e-07
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32 2 36.71197042 -23.68851035 -23.690521 0.001005322968 0.0005927165677 0.0005982273815 2.567190505e-06
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33 2 36.77593928 -23.68767046 -23.69038 0.001354770373 0.0005881581552 0.0005925723585 2.074338215e-06
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34 2 36.36547558 -23.69007983 -23.689202 0.0004389148547 0.0006209499378 0.0006279363025 3.498534274e-06
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35 2 36.55974375 -23.6893557 -23.690482 0.0005631515421 0.0008538422052 0.0008640138888 4.527563009e-06
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36 2 36.46414346 -23.68988711 -23.689902 7.445386322e-06 0.0006119039538 0.0006152154094 2.513558215e-06
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37 2 36.63368821 -23.6891908 -23.690563 0.0006860985596 0.0005988489701 0.0006038725031 1.535212865e-06
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38 2 36.45345189 -23.69010693 -23.690207 5.003532698e-05 0.001061291046 0.00107369735 5.06572008e-06
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39 2 36.38484847 -23.68957173 -23.689285 0.0001433642278 0.0008814788535 0.000890013483 3.2395313e-06
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40 2 36.43347895 -23.69002647 -23.689768 0.0001292329849 0.001070807691 0.001080249045 3.872098934e-06
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41 2 36.50220719 -23.68945911 -23.68968 0.0001104459034 0.0008614661229 0.0008680034562 2.221301856e-06
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42 2 36.50719109 -23.69010485 -23.690074 1.54229661e-05 0.001350139768 0.001373818765 1.143299054e-05
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43 2 36.28428565 -23.68987699 -23.688108 0.0008844971239 0.0006287345635 0.0006336134468 3.327703961e-06
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44 2 36.3642236 -23.6897877 -23.689241 0.0002733495724 0.0008826646412 0.0008880101351 1.858037344e-06
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45 2 36.40397469 -23.69027117 -23.68952 0.0003755829434 0.0008819306622 0.0008860011287 1.360861965e-06
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46 2 36.15958616 -23.68916607 -23.686278 0.001444035119 0.0006386357241 0.0006406777661 2.822539456e-06
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47 2 36.85012426 -23.68683466 -23.690097 0.001631171409 0.0008336956895 0.0008410160522 2.498295917e-06
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48 2 36.76983294 -23.68825449 -23.690811 0.001278255347 0.0008379337186 0.0008500070588 5.057356677e-06
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49 2 36.6630398 -23.68853268 -23.690266 0.0008666581824 0.001023710406 0.001044322747 8.430320373e-06
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50 2 36.55357619 -23.6899612 -23.690597 0.000317901365 0.001025967982 0.001050833003 1.015083269e-05
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51 2 36.65271066 -23.6894166 -23.690673 0.0006282018963 0.0005979605296 0.0006038907186 3.12740275e-06
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52 2 36.56222224 -23.68973914 -23.690551 0.0004059293245 0.0008407335956 0.0008590064028 6.29059838e-06
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53 2 36.56679849 -23.68989374 -23.690693 0.0003996320113 0.0008422878383 0.0008590110593 6.333586427e-06
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54 2 36.59811665 -23.68914708 -23.69021 0.0005314600536 0.0008647500677 0.0008730051546 3.307551172e-06
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55 2 36.34900278 -23.69007909 -23.688943 0.0005680454734 0.000866623272 0.0008800306813 5.954163747e-06
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56 2 36.74034826 -23.687958 -23.690136 0.001088999378 0.0005907684978 0.000593996633 1.944369951e-06
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57 2 36.23610366 -23.68963551 -23.687444 0.001095755533 0.0009013711162 0.000903059245 2.714217201e-06
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58 2 36.42259639 -23.69011147 -23.689801 0.0001552343944 0.0008616813923 0.0008740011442 4.417412809e-06
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59 2 36.58194 -23.68962541 -23.690408 0.0003912950897 8.183432434e-07 0 3.052045111e-07
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60 2 36.59950783 -23.68950464 -23.690362 0.0004286821837 0.0006021519367 0.0006067503605 3.453501663e-06
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61 2 37.02589653 -23.68476757 -23.688881 0.002056715854 0.0008110538156 0.0008250054545 5.595917398e-06
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62 2 36.71189602 -23.68839354 -23.690515 0.001060729297 0.001462829059 0.001475779794 5.735804376e-06
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63 2 36.78962367 -23.68800936 -23.690551 0.001270819535 0.0005878817141 0.0005996599036 4.322952812e-06
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64 2 36.42642467 -23.68946784 -23.689487 9.581705156e-06 0.0006155193688 0.0006194384554 2.471891908e-06
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65 2 36.4423543 -23.69013635 -23.68986 0.0001381765763 0.0008827248932 0.0008860124153 1.742424392e-06
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66 2 36.39164409 -23.68994443 -23.689288 0.0003282147053 0.001391934594 0.001396479144 1.512281983e-06
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67 2 36.83059874 -23.68751455 -23.690457 0.001471222827 0.0005838782045 0.0005939831647 4.000156387e-06
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68 2 36.8936692 -23.68679934 -23.689792 0.001496332092 0.0008138408917 0.0008340587509 9.248007837e-06
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69 2 36.88495742 -23.6870374 -23.690006 0.001484299175 0.0005799611936 0.0005897694465 4.668214423e-06
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70 2 36.7928657 -23.68783289 -23.690571 0.001369053939 0.0005864446896 0.0005939781141 3.119322479e-06
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71 2 36.50844234 -23.69025387 -23.690213 2.043307459e-05 0.001087009003 0.001084315452 1.095983692e-06
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72 2 36.74419477 -23.68837262 -23.690617 0.001122187668 0.0005904477851 0.0006024682564 3.852148718e-06
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73 2 36.49448266 -23.68936822 -23.689761 0.0001963922799 0.0008741817944 0.0008790688255 3.754672595e-06
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74 2 36.83933705 -23.68732648 -23.69027 0.001471758804 6.853576005e-07 0 2.049427721e-07
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75 2 36.5709148 -23.68949725 -23.690599 0.000550876114 0.0006042094999 0.0006137752031 2.806846094e-06
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76 2 36.67683082 -23.68905345 -23.69061 0.0007782757965 9.039582285e-07 0 3.689274687e-07
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77 2 36.66115635 -23.68881909 -23.690603 0.0008919537446 0.0008443856837 0.0008590331775 5.777019964e-06
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78 2 36.25583797 -23.68966161 -23.687908 0.0008768073253 0.0009027129535 0.0009010105438 1.519707511e-06
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79 2 36.69315685 -23.6884904 -23.690688 0.00109880125 0.000833655946 0.0008470064935 5.213466962e-06
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80 2 36.46769977 -23.69025919 -23.689988 0.0001355936519 0.0006132993083 0.0006194465272 3.498929034e-06
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81 2 36.44434113 -23.68998504 -23.689613 0.0001860187586 0.0008647359851 0.0008740732235 5.784809823e-06
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82 2 36.57453003 -23.68991497 -23.690678 0.0003815172499 0.0006042929299 0.0006123757017 3.579463209e-06
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83 2 36.54218785 -23.68969209 -23.69017 0.0002389570014 0.0008646207347 0.0008750051428 3.584519606e-06
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84 2 36.26350252 -23.68977897 -23.687892 0.0009434874404 0.00111721459 0.001112070142 2.099077156e-06
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85 2 36.49725495 -23.69000301 -23.690132 6.449427224e-05 0.0008483115993 0.000868018433 7.609453431e-06
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86 2 36.66468316 -23.68895566 -23.690843 0.0009436720969 0.000596266669 0.0006081134763 3.60300613e-06
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87 2 36.69098146 -23.68863331 -23.690598 0.0009823430881 0.001190611035 0.001217674833 1.00339027e-05
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88 2 36.7498524 -23.68848668 -23.690656 0.001084659436 0.0005906599393 0.0006024765556 4.413107056e-06
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89 2 36.72620595 -23.68835653 -23.690254 0.0009487342974 0.001027915429 0.001043496047 6.729807619e-06
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90 2 36.7046344 -23.6890565 -23.690694 0.0008187486436 0.0005936130323 0.0006010740387 3.384838827e-06
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91 2 36.53215524 -23.68956015 -23.690097 0.0002684229092 0.0008698237518 0.0008730234819 2.171567134e-06
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92 2 36.28988463 -23.68992826 -23.688402 0.000763130351 0.0006274188299 0.000632180354 2.59528116e-06
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93 2 36.330155 -23.6897505 -23.688669 0.0005407489059 0.001086304971 0.001092474256 2.70574859e-06
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94 2 36.65451876 -23.68888484 -23.690538 0.0008265808998 0.0008468906751 0.0008610145179 4.729527723e-06
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95 2 36.46623662 -23.68985976 -23.689722 6.887867969e-05 0.0006144576043 0.0006251287867 4.354052528e-06
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96 2 36.73431174 -23.68861477 -23.690581 0.0009831134723 7.042873074e-07 0 2.230378477e-07
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97 2 36.34544239 -23.6897464 -23.688755 0.0004957018965 0.0006216312954 0.0006251143895 2.669360327e-06
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98 2 36.9736935 -23.68573067 -23.689312 0.001790663349 0.0008166045347 0.0008290597083 6.258297673e-06
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99 2 36.24487417 -23.68982786 -23.687388 0.001219932196 0.00113422659 0.001120237475 5.712296431e-06
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100 2 36.57555586 -23.68980457 -23.690664 0.0004297171556 0.0006037015015 0.0006109402589 1.751753805e-06
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101 2 36.94151938 -23.68639201 -23.68941 0.001508997377 0.0005769935199 0.0005883553348 5.341569129e-06
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102 2 36.45547212 -23.68995114 -23.690035 4.192916492e-05 0.0008734653786 0.0008810062429 2.735257238e-06
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103 2 36.88496132 -23.68704123 -23.690015 0.001486887176 0.000836497392 0.0008450195264 4.240650299e-06
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104 2 36.76103389 -23.68848604 -23.690752 0.001132979447 0.0005899803825 0.0005996415596 3.598896446e-06
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105 2 36.45404349 -23.68958624 -23.689825 0.0001193793821 0.0008697491142 0.0008800215906 3.799260971e-06
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106 2 36.74654739 -23.68860785 -23.690562 0.0009770746684 0.0008454786194 0.0008560011682 3.733348001e-06
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107 2 36.74084732 -23.68835546 -23.690622 0.001133272329 0.0008209873728 0.0008390017878 6.251000245e-06
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108 2 36.33025646 -23.68986236 -23.688764 0.0005491777774 0.0008888925985 0.0008910185183 2.17332635e-06
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109 2 36.44122368 -23.68996666 -23.690011 2.216977164e-05 0.0006144987893 0.0006194287691 1.534217402e-06
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110 2 36.25348342 -23.68951809 -23.687696 0.0009110453712 0.00106948221 0.001087589996 7.391851899e-06
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111 2 36.69693588 -23.68894311 -23.691019 0.001037945304 0.0008428255952 0.0008540035129 4.290318122e-06
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112 2 36.3425194 -23.69010839 -23.689025 0.0005416940188 6.441401309e-07 0 2.542974732e-07
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113 2 36.51656499 -23.6893838 -23.689952 0.0002840998321 6.950152607e-07 0 2.727911313e-07
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114 2 36.71447816 -23.68887269 -23.69061 0.0008686545341 0.0008467945855 0.0008580011655 4.176015257e-06
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115 2 36.62519495 -23.68972206 -23.690595 0.0004364722545 0.0008643051678 0.0008680069124 1.566974163e-06
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116 2 36.80154127 -23.68768352 -23.690231 0.001273737991 0.0005856460415 0.0005925892338 3.06485662e-06
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117 2 36.77742539 -23.68818518 -23.690469 0.0011419116 0.000842615541 0.0008500294113 3.854363961e-06
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118 2 36.50183296 -23.69003768 -23.690482 0.0002221616947 0.000866528807 0.0008740102974 3.157426634e-06
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119 2 36.93568763 -23.68590485 -23.689613 0.001854074182 0.0008101552543 0.0008320192305 8.354516214e-06
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120 2 36.23289183 -23.68971904 -23.687426 0.001146519954 0.00108025617 0.00109577735 6.360023182e-06
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121 2 36.44295904 -23.68957777 -23.689562 7.887098224e-06 0.0006153253615 0.0006265237426 3.930028944e-06
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122 2 36.59751671 -23.68979901 -23.6904 0.0003004968343 3.82089167e-07 0 1.551082178e-07
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123 2 36.76766724 -23.68854201 -23.690561 0.001009494544 0.000589264154 0.0005982273815 3.926880128e-06
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124 2 37.00025894 -23.68511902 -23.689107 0.001993990094 0.0007962791576 0.0008180073349 7.883394774e-06
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125 2 36.58722353 -23.68944636 -23.690145 0.0003493219608 0.0008715131438 0.0008740766557 3.795931368e-06
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126 2 36.79405605 -23.68800403 -23.690482 0.0012389853 0.000587415399 0.0005939983165 2.772075495e-06
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127 2 36.45320348 -23.68995365 -23.689864 4.482387553e-05 0.0008821697844 0.0008860124153 2.264741356e-06
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# Elastic_FCC.xyz
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config # atoms volume energy DFT energy energy error force DFT force force error
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128 4 74.14589882 -46.43773689 -46.437936 4.977815948e-05 0.0007580066189 0.001265949446 0.0001549131423
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129 4 74.26852111 -46.44163803 -46.438504 0.0007835074437 0.0007928720883 0.001492549497 0.0001864508395
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130 4 74.05957274 -46.4350456 -46.436378 0.0003330997819 0.000501044284 0.000810592376 0.0001083763002
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131 4 74.30647158 -46.44214695 -46.441551 0.0001489870341 0.0009248092827 0.001283675193 0.0001072336149
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132 4 73.40902276 -46.41147986 -46.416957 0.001369284989 0.0008054001207 0.001186145859 0.0001080528493
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133 4 74.1804881 -46.43910949 -46.440495 0.0003463787413 0.000800204383 0.001212440514 9.528548943e-05
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134 4 74.17596744 -46.43848913 -46.437972 0.0001292826398 0.001183921951 0.002358226452 0.0002970857553
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135 4 74.73528136 -46.45170359 -46.44586 0.001460897807 0.001133139927 0.002033949852 0.0002537826227
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136 4 74.0787509 -46.43566767 -46.435744 1.908321455e-05 0.0008616099543 0.001690849491 0.0002669029292
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137 4 74.24609528 -46.44080155 -46.438209 0.0006481386515 0.0007503721813 0.001160049999 9.912555662e-05
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138 4 73.73005434 -46.42419117 -46.42629 0.0005247076028 0.000497639383 0.0005297018029 1.25837436e-05
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139 4 74.33993289 -46.44322431 -46.443301 1.917309022e-05 0.0009242730465 0.001818421568 0.0002230025019
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140 4 74.20715045 -46.43973494 -46.439002 0.0001832354738 0.001024144469 0.001416973535 0.0001023493877
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141 4 73.89686848 -46.43019549 -46.432438 0.0005606275627 0.00096388637 0.001010469198 5.94739056e-05
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142 4 73.27773838 -46.40573762 -46.412654 0.001729095774 0.001208978707 0.001801959766 0.0001722767373
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143 4 74.40027968 -46.44461577 -46.443231 0.0003461920468 0.0007381689367 0.001691590967 0.0002039522371
|
|
144 4 73.86123747 -46.42927594 -46.431513 0.0005592656279 0.001235983419 0.001680544852 0.0001101435619
|
|
145 4 73.96908649 -46.43260512 -46.435608 0.0007507189852 0.0007552776734 0.0009593039143 4.83602511e-05
|
|
146 4 74.18717232 -46.43958279 -46.437689 0.000473446608 0.0007940421745 0.001217708504 0.0001255349732
|
|
147 4 73.76897316 -46.42538038 -46.428447 0.0007666541906 0.0009193515852 0.002060081552 0.0002986537405
|
|
148 4 73.9161373 -46.43089812 -46.432255 0.0003392193271 0.0005851701062 0.0006274201144 5.226923831e-05
|
|
149 4 74.36502962 -46.44349608 -46.442315 0.0002952704157 0.0009310965085 0.002424436842 0.0003920457138
|
|
150 4 74.11860796 -46.43739757 -46.436613 0.0001961425426 0.0005005987575 0.0005321240457 3.638457697e-05
|
|
151 4 73.86741001 -46.42888891 -46.430825 0.0004840217708 0.0008314340745 0.001399987143 0.0001492924539
|
|
152 4 73.94132612 -46.43138244 -46.43312 0.0004343904872 0.0004971894271 0.0007272771136 6.16242895e-05
|
|
153 4 73.9811119 -46.43319833 -46.434347 0.0002871686287 0.0007640297344 0.001284451634 0.0001467135239
|
|
154 4 73.82698041 -46.42754585 -46.430573 0.0007567872236 0.0007803200144 0.001315746176 0.0001304502836
|
|
155 4 74.70690467 -46.45123289 -46.445665 0.001391971583 0.000912821784 0.00180789159 0.0002496717464
|
|
156 4 74.08446722 -46.43563009 -46.435898 6.697700072e-05 0.0007591992871 0.001869300939 0.0002563050641
|
|
157 4 74.25274774 -46.44120364 -46.442107 0.0002258396892 0.0005574046688 0.0006020930161 2.324942586e-05
|
|
158 4 74.05043726 -46.43500981 -46.434432 0.0001444514979 0.0008611253568 0.001092982159 9.017583814e-05
|
|
159 4 74.16653794 -46.43863993 -46.436308 0.0005829826136 0.001060553102 0.001839150891 0.0002291231919
|
|
160 4 73.62293094 -46.4201114 -46.423938 0.0009566503804 0.0008574602209 0.001463463016 0.0001901165523
|
|
161 4 73.74948122 -46.42480038 -46.428115 0.000828655915 0.0006006578196 0.0008584497656 8.29494047e-05
|
|
162 4 73.70731572 -46.42326086 -46.4269 0.0009097854502 0.001062000657 0.001845719914 0.0002324573348
|
|
163 4 73.59054722 -46.41944303 -46.421142 0.0004247414002 0.001000176849 0.001309150106 7.649565949e-05
|
|
164 4 73.85798892 -46.42896597 -46.432233 0.0008167580325 0.0007130466962 0.0007253109678 2.540277099e-05
|
|
165 4 73.86179419 -46.42889661 -46.429408 0.0001278480304 0.0007720172797 0.001068327665 8.148433799e-05
|
|
166 4 74.58468636 -46.44869941 -46.445145 0.0008886032859 0.0008714532703 0.001776038288 0.0002327604096
|
|
167 4 74.02247797 -46.43395689 -46.435868 0.0004777768694 0.001074996639 0.002376074704 0.0003714110678
|
|
168 4 74.20501804 -46.43992891 -46.439663 6.647739254e-05 0.0004913987671 0.001119403413 0.0001129857949
|
|
169 4 73.72492498 -46.42387556 -46.428287 0.001102860657 0.001111098987 0.001277000392 4.767829959e-05
|
|
170 4 73.62492908 -46.42004351 -46.424584 0.001135123073 0.000608718964 0.0008032957114 4.863049491e-05
|
|
171 4 73.28647 -46.40612994 -46.413045 0.001728765173 0.0009572635281 0.001248322074 6.340476344e-05
|
|
172 4 74.01119894 -46.43403469 -46.436994 0.0007398269992 0.0008671865748 0.001331939188 0.0001655986986
|
|
173 4 74.45838911 -46.44613455 -46.443604 0.0006326364178 0.0007683325186 0.001177046303 0.0001142676877
|
|
174 4 74.29439096 -46.4416974 -46.439718 0.0004948490634 7.174265391e-07 0 1.957546294e-07
|
|
175 4 74.12581885 -46.43747158 -46.435527 0.0004861456013 0.0009333261572 0.0009338393866 5.564268288e-05
|
|
176 4 73.97170625 -46.43318851 -46.434787 0.0003996230226 0.0009611028129 0.00117329195 5.165922942e-05
|
|
177 4 74.0799757 -46.43607227 -46.434929 0.0002858162713 0.001070160447 0.001349491756 7.398404571e-05
|
|
178 4 73.74433679 -46.42452921 -46.426499 0.0004924477205 0.0009908563993 0.001248937949 7.276928778e-05
|
|
179 4 74.14770713 -46.43765471 -46.437025 0.0001574280619 0.0006985490055 0.000938418883 7.194411581e-05
|
|
180 4 73.80957625 -46.42673373 -46.428937 0.0005508186891 0.0009773694294 0.001286352984 8.97083467e-05
|
|
181 4 74.32407369 -46.44269641 -46.442516 4.5102579e-05 0.0005588761384 0.00094855469 0.0001328512315
|
|
182 4 73.84764949 -46.42848088 -46.428736 6.377880708e-05 0.0008336842908 0.001424321593 0.0001503865699
|
|
183 4 73.97111028 -46.43238789 -46.433359 0.0002427772064 0.0009694254484 0.001276381604 8.465629047e-05
|
|
184 4 74.25298337 -46.44104808 -46.438799 0.0005622709739 0.0007056135708 0.0008186940821 3.512764015e-05
|
|
185 4 74.36513571 -46.44345832 -46.441993 0.0003663295202 0.0007496778583 0.001887735151 0.0002557772734
|
|
186 4 74.14572274 -46.43778408 -46.439033 0.0003122307984 0.0006954978966 0.000821568013 5.01831345e-05
|
|
187 4 74.11964094 -46.43682714 -46.436967 3.496546203e-05 0.0009059931417 0.001482323514 0.0001696649932
|
|
188 4 73.76706483 -46.42541677 -46.427245 0.0004570563568 0.0009334393986 0.001293885621 9.590075509e-05
|
|
189 4 74.21830016 -46.43974418 -46.438046 0.0004245453121 0.001057167839 0.001627288542 0.0001558520077
|
|
190 4 73.51075683 -46.4156415 -46.420083 0.001110373978 0.001244007116 0.002395244873 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 -46.427857 0.0009719347238 0.0008509822146 0.001487666629 0.0001631640612
|
|
201 4 74.38554824 -46.44443534 -46.44004 0.001098835556 0.0005506604143 0.000757202747 5.023582159e-05
|
|
202 4 74.09024992 -46.43658234 -46.437214 0.0001579154595 0.0007579523125 0.001505586265 0.0001696548607
|
|
203 4 73.60013606 -46.41926939 -46.422628 0.0008396520565 0.0007906960069 0.001601713458 0.0002486017186
|
|
204 4 74.47827164 -46.44620312 -46.443535 0.0006670288503 0.001038035933 0.001590304373 0.0001534552128
|
|
205 4 74.22558703 -46.43985215 -46.439922 1.746293556e-05 0.0009366011662 0.001530493385 0.0001392156328
|
|
206 4 74.15291432 -46.43791295 -46.437675 5.948723777e-05 0.00120593978 0.002440246094 0.0003807637292
|
|
207 4 74.50981896 -46.4472593 -46.445558 0.000425326098 0.0007151708815 0.00113392416 0.000110926128
|
|
208 4 74.19814905 -46.43963928 -46.439106 0.0001333190449 0.001060221204 0.001830731002 0.0002261342402
|
|
209 4 74.51720313 -46.44717428 -46.443073 0.001025321243 0.0004864979524 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 -278.8565429 -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 -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 -1105.231792 -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 -279.9855176 -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 -67.0021096 -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 -16.68511706 -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 -19.05306013 -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
|