388 lines
43 KiB
Plaintext
388 lines
43 KiB
Plaintext
# Displaced_A15.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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1 64 -753.4363763 -754.220443 0.01225104241 7.736074466 8.398670477 0.1147089857
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2 64 -752.9867154 -753.865255 0.01372718098 8.84935292 9.134430545 0.1287042287
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3 64 -753.3181871 -754.0221 0.01099863906 8.322611231 9.017261102 0.115430297
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4 64 -753.5928861 -754.279613 0.01073010728 7.708788918 8.381725092 0.105770815
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5 64 -753.0498809 -753.777209 0.01136450134 8.902310721 9.478314477 0.1190277745
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6 64 -753.346601 -754.048643 0.01096940651 7.810377726 8.465317938 0.1127370939
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7 64 -753.6464225 -754.317603 0.01048719607 7.444955414 8.127690491 0.1022631531
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8 64 -753.324871 -753.969161 0.01006703108 8.52937359 9.425464952 0.1063661025
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9 64 -753.3925046 -754.141988 0.01171067812 8.170072438 8.821346913 0.1139529987
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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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10 54 -631.7226788 -631.019667 0.01301873788 15.43151224 16.625876 0.2644421514
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11 54 -632.2688401 -631.719595 0.01017120506 14.52033148 15.58666626 0.223427771
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12 54 -631.9404505 -631.386255 0.01026288026 15.21486736 15.92378883 0.2259633311
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13 54 -633.0685916 -632.575826 0.009125289789 13.38732336 14.55977162 0.2046833339
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14 54 -630.8905396 -630.450212 0.00815421491 16.55222659 16.96340726 0.2363410649
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15 54 -632.0690928 -631.669379 0.007402108206 15.24364007 16.05757315 0.227754642
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16 54 -632.7996994 -632.431277 0.006822636886 14.21158446 14.69810718 0.2025123264
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17 54 -631.6772591 -630.960068 0.01328131674 14.7124613 15.99073148 0.2281475727
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18 54 -625.0354794 -623.378198 0.03069039683 23.40233291 24.67640432 0.349866149
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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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19 48 -555.9672245 -555.899463 0.001411697939 6.076703938 6.084617063 0.07096718832
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20 48 -555.9486911 -555.922478 0.0005461060587 6.276799562 6.297071211 0.09303412425
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21 48 -555.8325736 -555.800269 0.0006730132329 6.149372029 6.021098636 0.08156313063
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22 48 -556.26195 -556.196151 0.001370812479 5.061977285 5.127955094 0.08671029328
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23 48 -555.6253611 -555.488929 0.002842335788 6.842715679 7.050223459 0.0814031142
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24 48 -556.1069377 -556.027926 0.001646078039 5.657585198 5.611881174 0.07971591151
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25 48 -556.0559313 -555.968399 0.001823590546 5.876506138 5.979217189 0.0748086465
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26 48 -556.0061027 -556.047132 0.0008547772673 5.749712843 5.544452585 0.08230153783
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27 48 -555.8230735 -555.747848 0.001567198835 6.360748524 6.47892568 0.09531190453
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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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28 2 -23.68344352 -23.689367 0.002961741593 0.0006476764006 0.0006222748589 7.474818078e-06
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29 2 -23.68272439 -23.689888 0.003581805527 0.0006432834417 0.0006166052222 7.128766398e-06
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30 2 -23.68284576 -23.689996 0.003575122138 0.0009102032503 0.0008810425642 1.137503603e-05
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31 2 -23.68099203 -23.690957 0.004982482643 1.042577979e-06 0 4.159563869e-07
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32 2 -23.67911034 -23.690521 0.005705331869 0.0006251649154 0.0005982273815 7.344864397e-06
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33 2 -23.6777679 -23.69038 0.006306050873 0.0006209620647 0.0005925723585 7.869117762e-06
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34 2 -23.68406353 -23.689202 0.00256923652 0.0006510607098 0.0006279363025 6.90450806e-06
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35 2 -23.68160743 -23.690482 0.004437284288 0.0009007781335 0.0008640138888 1.283344021e-05
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36 2 -23.68292156 -23.689902 0.003490218341 0.0006422875499 0.0006152154094 8.36838708e-06
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37 2 -23.68055033 -23.690563 0.005006335938 0.0006308933245 0.0006038725031 7.235353069e-06
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38 2 -23.68328707 -23.690207 0.003459964731 0.001116397609 0.00107369735 1.743404846e-05
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39 2 -23.68360317 -23.689285 0.00284091658 0.0009201961373 0.000890013483 1.081722249e-05
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40 2 -23.68335346 -23.689768 0.003207271137 0.001118481889 0.001080249045 1.561789999e-05
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41 2 -23.68215343 -23.68968 0.003763286917 0.0009056907796 0.0008680034562 1.294566037e-05
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42 2 -23.68250841 -23.690074 0.003782796708 0.001434329223 0.001373818765 2.364788285e-05
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43 2 -23.6846042 -23.688108 0.001751900647 0.0006578079483 0.0006336134468 7.712159768e-06
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44 2 -23.68396239 -23.689241 0.002639303023 0.0009210196347 0.0008880101351 1.144090583e-05
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45 2 -23.68375713 -23.68952 0.002881437157 0.0009167594893 0.0008860011287 1.070933374e-05
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46 2 -23.68515622 -23.686278 0.0005608886047 0.0006658947741 0.0006406777661 8.370195802e-06
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47 2 -23.67620652 -23.690097 0.006945239116 0.0008723186039 0.0008410160522 1.077355546e-05
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48 2 -23.67826404 -23.690811 0.006273479065 0.000879979135 0.0008500070588 1.056705693e-05
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49 2 -23.67972814 -23.690266 0.005268927888 0.001090232687 0.001044322747 1.875153916e-05
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50 2 -23.68200877 -23.690597 0.004294114684 0.001104101058 0.001050833003 2.174723656e-05
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51 2 -23.68041634 -23.690673 0.005128331891 0.0006301911934 0.0006038907186 7.631430061e-06
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52 2 -23.68176688 -23.690551 0.004392059587 0.0009009114296 0.0008590064028 1.44110094e-05
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53 2 -23.68182688 -23.690693 0.004433060145 0.0008999959141 0.0008590110593 1.470972639e-05
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54 2 -23.68088398 -23.69021 0.004663011236 0.0008986122691 0.0008730051546 9.199106184e-06
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55 2 -23.68417541 -23.688943 0.002383793629 0.0009218754517 0.0008800306813 1.575411488e-05
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56 2 -23.67833578 -23.690136 0.005900109098 0.0006229351605 0.000593996633 8.166593775e-06
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57 2 -23.68485212 -23.687444 0.00129593892 0.0009334589097 0.000903059245 1.246311901e-05
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58 2 -23.6835432 -23.689801 0.003128899293 0.0009146987718 0.0008740011442 1.379402416e-05
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59 2 -23.68139616 -23.690408 0.004505920883 8.676865927e-07 0 3.240716757e-07
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60 2 -23.6810702 -23.690362 0.004645900842 0.000633575714 0.0006067503605 9.153189397e-06
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61 2 -23.67220663 -23.688881 0.00833718406 0.0008552132358 0.0008250054545 1.060632869e-05
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62 2 -23.6790476 -23.690515 0.005733700541 0.001532451627 0.001475779794 2.030662507e-05
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63 2 -23.67777985 -23.690551 0.006385574343 0.0006218132651 0.0005996599036 7.060977412e-06
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64 2 -23.68307488 -23.689487 0.003206058273 0.000646020574 0.0006194384554 7.308174717e-06
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65 2 -23.68331745 -23.68986 0.003271276382 0.0009128495503 0.0008860124153 1.006688631e-05
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66 2 -23.68368898 -23.689288 0.002799509941 0.001450158154 0.001396479144 1.635107542e-05
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67 2 -23.67692014 -23.690457 0.006768430356 0.0006177166415 0.0005939831647 6.847853369e-06
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68 2 -23.67544048 -23.689792 0.007175762201 0.0008684421343 0.0008340587509 1.37117631e-05
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69 2 -23.67575205 -23.690006 0.00712697409 0.0006136016312 0.0005897694465 7.83931618e-06
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70 2 -23.67765214 -23.690571 0.006459431364 0.0006197570128 0.0005939781141 7.169887882e-06
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71 2 -23.68261216 -23.690213 0.00380042042 0.001110567899 0.001084315452 1.072077023e-05
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72 2 -23.67861905 -23.690617 0.005998973462 0.0006240259412 0.0006024682564 6.388846755e-06
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73 2 -23.6822275 -23.689761 0.003766752047 0.0009081561133 0.0008790688255 1.176959097e-05
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74 2 -23.67664575 -23.69027 0.006812127193 7.176999139e-07 0 2.125770107e-07
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75 2 -23.68155898 -23.690599 0.004520012139 0.0006366186824 0.0006137752031 6.343190194e-06
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76 2 -23.67989042 -23.69061 0.005359790232 9.683083475e-07 0 3.952533543e-07
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77 2 -23.67999861 -23.690603 0.005302193822 0.0008909419557 0.0008590331775 1.21017538e-05
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78 2 -23.68479929 -23.687908 0.001554356054 0.0009326899349 0.0009010105438 1.159529252e-05
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79 2 -23.67942175 -23.690688 0.00563312455 0.0008876951396 0.0008470064935 1.373507268e-05
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80 2 -23.68307254 -23.689988 0.003457728025 0.0006441919835 0.0006194465272 7.197769252e-06
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81 2 -23.68313079 -23.689613 0.003241104782 0.0009115494554 0.0008740732235 1.495113658e-05
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82 2 -23.68172557 -23.690678 0.004476213757 0.0006364151306 0.0006123757017 7.226478207e-06
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83 2 -23.68187404 -23.69017 0.00414797754 0.0009027789974 0.0008750051428 9.387757553e-06
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84 2 -23.68474487 -23.687892 0.001573565677 0.001140520305 0.001112070142 1.161489665e-05
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85 2 -23.6826232 -23.690132 0.003754398588 0.0009071637883 0.000868018433 1.454739971e-05
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86 2 -23.68009287 -23.690843 0.005375063015 0.0006295035499 0.0006081134763 5.674884686e-06
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87 2 -23.6794921 -23.690598 0.005552947569 0.001257413792 0.001217674833 1.196573424e-05
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88 2 -23.67860785 -23.690656 0.006024072967 0.0006241878667 0.0006024765556 6.89667816e-06
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89 2 -23.67876212 -23.690254 0.005745939693 0.001083068654 0.001043496047 1.616046209e-05
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90 2 -23.67952929 -23.690694 0.005582355493 0.0006263947599 0.0006010740387 7.905121054e-06
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91 2 -23.68193637 -23.690097 0.004080314651 0.0009027680392 0.0008730234819 1.123826603e-05
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92 2 -23.68467204 -23.688402 0.001864978497 0.0006566026591 0.000632180354 7.526334649e-06
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93 2 -23.6841607 -23.688669 0.002254150003 0.001131897077 0.001092474256 1.609426134e-05
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94 2 -23.68008908 -23.690538 0.005224461463 0.0008909318414 0.0008610145179 1.007073348e-05
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95 2 -23.6828128 -23.689722 0.003454599293 0.0006455738726 0.0006251287867 7.048096335e-06
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96 2 -23.67886608 -23.690581 0.005857458556 7.440829151e-07 0 2.351695053e-07
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97 2 -23.6839952 -23.688755 0.002379900773 0.0006510288512 0.0006251143895 8.032306168e-06
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98 2 -23.67359108 -23.689312 0.007860460633 0.0008603807637 0.0008290597083 1.275836464e-05
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99 2 -23.68480103 -23.687388 0.001293484218 0.00114426292 0.001120237475 9.809939821e-06
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100 2 -23.68165833 -23.690664 0.004502833359 0.0006357622601 0.0006109402589 6.040788183e-06
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101 2 -23.67441872 -23.68941 0.007495637892 0.0006109779652 0.0005883553348 7.480881766e-06
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102 2 -23.68312567 -23.690035 0.003454666964 0.0009114957286 0.0008810062429 1.060389723e-05
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103 2 -23.67576193 -23.690015 0.007126537294 0.0008691687819 0.0008450195264 9.417062565e-06
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104 2 -23.67847387 -23.690752 0.006139063833 0.0006235546642 0.0005996415596 6.799250861e-06
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105 2 -23.68288745 -23.689825 0.003468775341 0.0009121197517 0.0008800215906 1.102068382e-05
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106 2 -23.67867372 -23.690562 0.005944140594 0.0008835208865 0.0008560011682 9.579090827e-06
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107 2 -23.6786558 -23.690622 0.005983100737 0.000882118568 0.0008390017878 1.484475438e-05
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108 2 -23.68425444 -23.688764 0.002254782011 0.000923738853 0.0008910185183 1.209805802e-05
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109 2 -23.68331722 -23.690011 0.003346889109 0.0006455276752 0.0006194287691 6.990716228e-06
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110 2 -23.68467269 -23.687696 0.001511652798 0.001141809636 0.001087589996 2.214152026e-05
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111 2 -23.67969075 -23.691019 0.005664126061 0.0008874696853 0.0008540035129 1.131199467e-05
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112 2 -23.68431039 -23.689025 0.002357302532 6.714250338e-07 0 2.644791855e-07
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113 2 -23.68199862 -23.689952 0.003976691828 7.375892836e-07 0 2.877133789e-07
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114 2 -23.6792667 -23.69061 0.005671650026 0.0008858453364 0.0008580011655 9.726180121e-06
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115 2 -23.68090341 -23.690595 0.004845793729 0.0008942100171 0.0008680069124 9.374434383e-06
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116 2 -23.67734818 -23.690231 0.006441411483 0.0006184455097 0.0005925892338 8.313971415e-06
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117 2 -23.67800783 -23.690469 0.006230584005 0.0008788151645 0.0008500294113 1.135629128e-05
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118 2 -23.6827029 -23.690482 0.003889551306 0.0009064663799 0.0008740102974 1.179863164e-05
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119 2 -23.67434385 -23.689613 0.007634576201 0.0008635917438 0.0008320192305 1.187688584e-05
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120 2 -23.68492529 -23.687426 0.001250353376 0.001144018347 0.00109577735 1.971005525e-05
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121 2 -23.68293434 -23.689562 0.003313828165 0.0006464241242 0.0006265237426 6.303402453e-06
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122 2 -23.68125747 -23.6904 0.004571266333 4.26792728e-07 0 1.730279658e-07
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123 2 -23.67834251 -23.690561 0.00610924483 0.000622509008 0.0005982273815 6.584026732e-06
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124 2 -23.6728335 -23.689107 0.008136748164 0.0008575476469 0.0008180073349 1.391920491e-05
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125 2 -23.68114756 -23.690145 0.004498721241 0.0008995565354 0.0008740766557 1.085458726e-05
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126 2 -23.67768889 -23.690482 0.00639655539 0.0006205871824 0.0005939983165 8.130996575e-06
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127 2 -23.68309335 -23.689864 0.003385322923 0.0009128996159 0.0008860124153 9.981299217e-06
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# Elastic_FCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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128 4 -46.44919593 -46.437936 0.002814981434 0.0007059816288 0.001265949446 0.0001575336251
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129 4 -46.45292293 -46.438504 0.003604732747 0.0007169470444 0.001492549497 0.0002042151363
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130 4 -46.44659652 -46.436378 0.002554629841 0.0004861070647 0.000810592376 0.0001109177946
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131 4 -46.45333179 -46.441551 0.002945198089 0.0008594547659 0.001283675193 0.0001241134357
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132 4 -46.42378942 -46.416957 0.001708105009 0.0007451988339 0.001186145859 0.0001212707476
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133 4 -46.45053191 -46.440495 0.002509227023 0.000724728746 0.001212440514 0.0001129294694
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134 4 -46.44987905 -46.437972 0.002976762944 0.00111245716 0.002358226452 0.0003178407425
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135 4 -46.46220009 -46.44586 0.004085022391 0.001073854821 0.002033949852 0.0002714021777
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136 4 -46.44717152 -46.435744 0.002856879762 0.0008366824277 0.001690849491 0.0002714241896
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137 4 -46.45212265 -46.438209 0.003478412734 0.0007011941681 0.001160049999 0.0001102940444
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138 4 -46.43616792 -46.42629 0.00246948007 0.00048299794 0.0005297018029 1.496774532e-05
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139 4 -46.45441483 -46.443301 0.002778458414 0.0008550948507 0.001818421568 0.000240492512
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140 4 -46.45110096 -46.439002 0.003024739206 0.0009776749142 0.001416973535 0.0001150900695
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141 4 -46.4419683 -46.432438 0.002382575687 0.0008917023536 0.001010469198 5.903757938e-05
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142 4 -46.41814883 -46.412654 0.001373706793 0.001099445008 0.001801959766 0.0001913163773
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143 4 -46.45570226 -46.443231 0.003117814988 0.0006932026139 0.001691590967 0.0002107530144
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144 4 -46.4411339 -46.431513 0.002405224312 0.00114465242 0.001680544852 0.0001345097811
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145 4 -46.44431223 -46.435608 0.002176057177 0.0007081786069 0.0009593039143 5.89681603e-05
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146 4 -46.45103963 -46.437689 0.003337658673 0.0007229826088 0.001217708504 0.0001424629039
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147 4 -46.43726945 -46.428447 0.00220561345 0.0008678955192 0.002060081552 0.0003087138679
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148 4 -46.44267687 -46.432255 0.002605468441 0.0005285657653 0.0006274201144 5.646217366e-05
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149 4 -46.45457762 -46.442315 0.003065655409 0.0008613853579 0.002424436842 0.0004118722112
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150 4 -46.44892363 -46.436613 0.003077657077 0.0004830024146 0.0005321240457 3.90675844e-05
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151 4 -46.44067104 -46.430825 0.002461509714 0.0007516883495 0.001399987143 0.0001679868868
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152 4 -46.44308368 -46.43312 0.002490920463 0.0004849830628 0.0007272771136 6.331787734e-05
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153 4 -46.44491554 -46.434347 0.002642134457 0.0007120161141 0.001284451634 0.0001587233726
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154 4 -46.43941143 -46.430573 0.002209607661 0.0007258219069 0.001315746176 0.0001430514807
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155 4 -46.46179626 -46.445665 0.004032816239 0.000832050769 0.00180789159 0.0002729826145
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156 4 -46.44711965 -46.435898 0.002805412139 0.0007089681696 0.001869300939 0.0002655877573
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157 4 -46.45254 -46.442107 0.002608250618 0.0005070254257 0.0006020930161 3.204613682e-05
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158 4 -46.44660825 -46.434432 0.003044061257 0.0008347179216 0.001092982159 9.516949254e-05
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159 4 -46.45008008 -46.436308 0.003443019893 0.0009914314942 0.001839150891 0.0002491102541
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160 4 -46.43218877 -46.423938 0.002062692825 0.0007728565875 0.001463463016 0.000199171593
|
|
161 4 -46.43673715 -46.428115 0.002155536787 0.0005387415562 0.0008584497656 9.335338192e-05
|
|
162 4 -46.43524826 -46.4269 0.002087065027 0.001005392496 0.001845719914 0.0002452301351
|
|
163 4 -46.43162154 -46.421142 0.002619885584 0.0009127355377 0.001309150106 9.421191889e-05
|
|
164 4 -46.44080183 -46.432233 0.002142207252 0.0006930804004 0.0007253109678 2.446545189e-05
|
|
165 4 -46.44070063 -46.429408 0.002823158232 0.0007160771312 0.001068327665 9.398199596e-05
|
|
166 4 -46.45947584 -46.445145 0.003582710959 0.0008295561766 0.001776038288 0.0002424111564
|
|
167 4 -46.44556373 -46.435868 0.002423932114 0.001003186253 0.002376074704 0.000390311734
|
|
168 4 -46.45132198 -46.439663 0.002914744157 0.0004755035611 0.001119403413 0.0001158345414
|
|
169 4 -46.435838 -46.428287 0.001887750161 0.001032723083 0.001277000392 7.061498263e-05
|
|
170 4 -46.4321037 -46.424584 0.001879926196 0.0005466537196 0.0008032957114 5.903968595e-05
|
|
171 4 -46.41852946 -46.413045 0.001371116045 0.0008981430948 0.001248322074 7.401330907e-05
|
|
172 4 -46.44570161 -46.436994 0.002176902875 0.0008463420432 0.001331939188 0.0001692915697
|
|
173 4 -46.45712559 -46.443604 0.003380397398 0.0007006334111 0.001177046303 0.0001229822735
|
|
174 4 -46.45290473 -46.439718 0.003296681871 6.681632374e-07 0 1.773941741e-07
|
|
175 4 -46.44896115 -46.435527 0.003358537978 0.0008658378282 0.0009338393866 5.636195344e-05
|
|
176 4 -46.44491681 -46.434787 0.00253245344 0.000885004062 0.00117329195 7.006695645e-05
|
|
177 4 -46.44762714 -46.434929 0.003174534605 0.001002543834 0.001349491756 8.896720771e-05
|
|
178 4 -46.43645349 -46.426499 0.002488621594 0.0009092587724 0.001248937949 9.235762186e-05
|
|
179 4 -46.44906631 -46.437025 0.003010326403 0.0006791380343 0.000938418883 7.462402623e-05
|
|
180 4 -46.43857137 -46.428937 0.00240859282 0.0008989881318 0.001286352984 0.0001091862513
|
|
181 4 -46.45388563 -46.442516 0.002842406586 0.0005036612915 0.00094855469 0.000141976029
|
|
182 4 -46.4403238 -46.428736 0.002896951097 0.000753619095 0.001424321593 0.0001691916638
|
|
183 4 -46.44403455 -46.433359 0.002668886615 0.0008909354326 0.001276381604 0.0001037325556
|
|
184 4 -46.45234833 -46.438799 0.003387332794 0.0006854798873 0.0008186940821 3.693113524e-05
|
|
185 4 -46.45454511 -46.441993 0.003138027132 0.0007002023456 0.001887735151 0.0002673109213
|
|
186 4 -46.44923199 -46.439033 0.002549747364 0.000678159271 0.000821568013 5.231415717e-05
|
|
187 4 -46.44830785 -46.436967 0.002835211473 0.0008575542063 0.001482323514 0.0001809067743
|
|
188 4 -46.43731631 -46.427245 0.002517828261 0.000876558974 0.001293885621 0.0001015364355
|
|
189 4 -46.45107914 -46.438046 0.003258283956 0.0009901026717 0.001627288542 0.0001752950657
|
|
190 4 -46.42783635 -46.420083 0.001938338478 0.001157741292 0.002395244873 0.0003659802527
|
|
191 4 -46.4603759 -46.445247 0.003782223969 0.0006869518211 0.001219330964 0.0001280724124
|
|
192 4 -46.45880592 -46.446044 0.003190480478 0.0006819367215 0.001305329077 0.0001405436399
|
|
193 4 -46.4469833 -46.434472 0.003127825345 0.0007033556581 0.0008323340675 6.714260475e-05
|
|
194 4 -46.45625647 -46.44458 0.002919117664 0.0004970070177 0.0009744208536 8.595361616e-05
|
|
195 4 -46.45379114 -46.441776 0.003003785121 0.0008612967538 0.001339231869 0.0001399699461
|
|
196 4 -46.44907843 -46.436389 0.0031723577 0.001003522344 0.001786741168 0.0002041059248
|
|
197 4 -46.45964244 -46.446416 0.003306609018 0.0004886280807 0.0006588778339 6.597680175e-05
|
|
198 4 -46.4654871 -46.449806 0.003920273932 0.0009395544756 0.002135055034 0.0003147036058
|
|
199 4 -46.43439071 -46.427189 0.001800427786 0.0007682484268 0.001050788276 7.238853205e-05
|
|
200 4 -46.43593281 -46.427857 0.002018953592 0.0007642978689 0.001487666629 0.0001833918989
|
|
201 4 -46.45552132 -46.44004 0.003870330892 0.0005001127592 0.000757202747 5.818039991e-05
|
|
202 4 -46.44812885 -46.437214 0.002728713235 0.0007073266798 0.001505586265 0.0001800382513
|
|
203 4 -46.43138704 -46.422628 0.002189759592 0.0007345027916 0.001601713458 0.0002616067362
|
|
204 4 -46.45709051 -46.443535 0.003388877994 0.0009772205873 0.001590304373 0.0001701916574
|
|
205 4 -46.45118593 -46.439922 0.002815983555 0.0008658496562 0.001530493385 0.0001536355806
|
|
206 4 -46.44934624 -46.437675 0.002917809343 0.001119497312 0.002440246094 0.0004075832949
|
|
207 4 -46.45816283 -46.445558 0.003151206287 0.0006753938 0.00113392416 0.0001202364688
|
|
208 4 -46.45104506 -46.439106 0.002984764692 0.0009894576146 0.001830731002 0.0002463221117
|
|
209 4 -46.45802703 -46.443073 0.003738506348 0.0004749491772 0.0005766870902 2.88098035e-05
|
|
210 4 -46.45335896 -46.4397 0.003414739358 0.0006954825886 0.001204174406 0.0001161233744
|
|
211 4 -46.44793213 -46.436374 0.002889532381 0.0007321849848 0.001461656594 0.0002287445489
|
|
212 4 -46.43639631 -46.426557 0.002459826918 0.0007296899064 0.001359624213 0.0001256643412
|
|
213 4 -46.44458755 -46.434009 0.002644637579 0.0008676949756 0.001391131194 0.0001548221773
|
|
214 4 -46.44706279 -46.436262 0.002700196588 0.001112496986 0.002503347159 0.00032180053
|
|
215 4 -46.44387079 -46.434505 0.002341447477 0.0008656480607 0.001041637173 5.024765725e-05
|
|
216 4 -46.45070451 -46.438768 0.0029841274 0.0008453892211 0.001098285027 8.722211546e-05
|
|
217 4 -46.45085701 -46.440254 0.002650751817 0.0004882575418 0.0006069892915 5.84114197e-05
|
|
218 4 -46.43434461 -46.42286 0.002871153397 0.0004966791656 0.0007365242698 7.58046438e-05
|
|
219 4 -46.42580877 -46.418078 0.001932691832 0.001049018293 0.002028412187 0.0002481772385
|
|
220 4 -46.45320115 -46.440513 0.00317203718 0.0006996137222 0.001158189967 0.0001378451604
|
|
221 4 -46.41552289 -46.409824 0.001424721386 0.0007528301338 0.001759573812 0.000239284653
|
|
222 4 -46.45470431 -46.440329 0.003593827677 0.0005005915803 0.0009534044263 0.0001069243014
|
|
223 4 -46.44975046 -46.43773 0.003005114399 0.0006817629191 0.000926180328 7.40644939e-05
|
|
224 4 -46.425084 -46.416525 0.002139749166 0.0005574476832 0.0007573664899 5.998505847e-05
|
|
225 4 -46.45361226 -46.440293 0.003329815213 0.0006953087815 0.0007725386722 1.896371158e-05
|
|
226 4 -46.45254528 -46.43839 0.003538820254 0.0005074411472 0.0005612022808 1.704279336e-05
|
|
227 4 -46.45349242 -46.438916 0.003644105036 0.0006928217153 0.001650878554 0.0002160769809
|
|
# GSF_110.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
228 24 -278.7382324 -279.068761 0.01377202451 2.284683406 1.756353161 0.04751224394
|
|
229 24 -279.9002507 -279.784296 0.004831445545 0.9481151461 0.9057668891 0.02409180554
|
|
230 24 -279.9918075 -279.901657 0.003756271667 0.2793784453 0.001565946359 0.01127793275
|
|
231 24 -279.6313187 -279.584238 0.001961694306 1.57338011 1.035572248 0.05514619987
|
|
232 24 -279.9002531 -279.784283 0.004832089167 0.9481047762 0.9056396189 0.02412078143
|
|
233 24 -279.1795773 -279.302158 0.005107529101 2.389139849 1.771965137 0.0627816449
|
|
234 24 -279.5878399 -279.55564 0.001341660725 1.951073445 1.405626506 0.05372971747
|
|
235 24 -279.0088798 -279.246939 0.009919133334 1.576147581 0.4813964151 0.08186449467
|
|
236 24 -279.1795813 -279.302157 0.005107321887 2.389137675 1.771953347 0.06278210659
|
|
237 24 -279.0090282 -279.246935 0.009912782183 1.57532999 0.4809484798 0.0819268509
|
|
238 24 -279.9917731 -279.896025 0.0039895042 0.2807077044 0.01060549839 0.01126058485
|
|
239 24 -279.6315786 -279.584237 0.001972565712 1.572277087 1.035836121 0.05511263857
|
|
240 24 -278.8595321 -279.124427 0.01103728772 2.385330124 1.809545887 0.06238949742
|
|
241 24 -279.290687 -279.379366 0.00369495706 1.77897355 0.8982692706 0.07654370305
|
|
242 24 -279.2906302 -279.37937 0.00369749241 1.778936654 0.898081355 0.07655073931
|
|
243 24 -278.8595298 -279.124427 0.01103738145 2.385329675 1.809523374 0.06238536088
|
|
244 24 -279.9918075 -279.901657 0.003756271669 0.2793784435 0.001570374478 0.011277314
|
|
245 24 -279.9048857 -279.79264 0.004676905963 0.8363517268 0.8392614852 0.02424553921
|
|
246 24 -279.9917731 -279.896025 0.003989504198 0.2807077062 0.01060243293 0.01126103846
|
|
247 24 -278.8957641 -279.206496 0.01294716356 1.389207507 0.005326518563 0.06646826388
|
|
248 24 -279.5878443 -279.55564 0.00134184561 1.951065559 1.4056319 0.05372884088
|
|
249 24 -279.9048965 -279.79264 0.004677356141 0.8363655662 0.8392625708 0.02424785085
|
|
# GSF_112.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
250 30 -345.1435734 -345.175835 0.001075386113 2.717393449 1.057395322 0.1392061332
|
|
251 30 -346.8207444 -346.361714 0.01530101338 1.632225994 1.220284939 0.1010618001
|
|
252 30 -346.3056269 -345.795524 0.01700342918 2.43625089 2.112860875 0.1171604165
|
|
253 30 -344.8845648 -345.164602 0.009334573569 3.314886861 1.765832199 0.1576026095
|
|
254 30 -346.9661414 -346.593523 0.01242061459 1.328208657 0.01148867129 0.08673185654
|
|
255 30 -346.7932474 -346.396186 0.01323537842 1.743706276 0.9954683928 0.09785567509
|
|
256 30 -345.094893 -345.319406 0.007483766396 3.755213098 1.772040852 0.1804942063
|
|
257 30 -345.6473352 -345.594794 0.001751373352 3.430007295 1.516014157 0.166929144
|
|
258 30 -346.2842442 -345.98566 0.009952805903 2.707687205 1.406252265 0.1355684131
|
|
259 30 -345.7059088 -345.383994 0.01073049498 2.464244982 0.963574308 0.1337798078
|
|
260 30 -346.9657698 -346.582564 0.01277352626 1.328980106 0.0126740587 0.08673475441
|
|
261 30 -345.3306014 -345.452139 0.004051253509 4.516093982 2.787719406 0.1519626462
|
|
262 30 -346.9661483 -346.593523 0.01242084212 1.328192969 0.01148834 0.08673108839
|
|
263 30 -345.5932318 -345.281949 0.0103760945 2.924150717 1.873142686 0.1300217772
|
|
264 30 -346.1568645 -345.928661 0.00760678239 3.427728983 2.100874472 0.1330000157
|
|
265 30 -344.6837736 -345.111657 0.01426278042 4.880527606 3.358068319 0.151784009
|
|
266 30 -346.813467 -346.367123 0.01487813185 1.700985663 1.335797131 0.101384648
|
|
267 30 -346.9657198 -346.582565 0.01277182504 1.328968197 0.01254743735 0.0867357365
|
|
268 30 -344.5284163 -344.91356 0.01283812304 4.310231649 3.441834403 0.1293891198
|
|
269 30 -346.3467475 -345.836703 0.01700148233 2.178083206 1.608769148 0.1177911659
|
|
270 30 -344.9133487 -344.984307 0.002365276323 3.519968317 2.542628782 0.1220569779
|
|
271 30 -346.783987 -346.393931 0.01300186623 1.941982218 1.211680725 0.09899439275
|
|
# Liquid.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
272 100 -1104.739565 -1105.601723 0.008621583816 31.15965214 31.39853886 0.5823239075
|
|
273 100 -1098.991597 -1099.673012 0.006814146231 34.32659756 32.03167218 0.6352166962
|
|
274 100 -1123.745368 -1121.31506 0.02430308256 23.69915007 20.81076453 0.4839950796
|
|
# Surface.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
275 24 -279.9917734 -279.911828 0.003331057696 0.2807079749 0.002753093533 0.01162886371
|
|
276 48 -551.0920681 -555.359452 0.08890383212 6.531086641 0.003020630398 0.1946220202
|
|
277 40 -458.20741 -459.216162 0.02521880116 5.604061836 5.0461364 0.1096934066
|
|
278 40 -459.8549957 -461.144076 0.03222700714 2.687870634 0.005582740008 0.08164463561
|
|
279 24 -279.8950423 -279.635146 0.01082901273 1.236357135 1.288799837 0.008641996643
|
|
280 30 -346.9661418 -346.592525 0.01245389464 1.32820787 0.008446203407 0.08667572604
|
|
281 30 -345.8862173 -345.744506 0.004723709152 3.991663525 3.124961367 0.08608491431
|
|
# Volume_A15.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
282 8 -66.46682753 -66.990732 0.06548805819 5.17448502e-15 0 8.027432885e-16
|
|
283 8 -72.67578024 -72.957807 0.03525334535 2.841820546e-14 0 4.560877139e-15
|
|
284 8 -94.20653175 -94.145745 0.007598344185 1.678531385e-14 0 2.302151037e-15
|
|
285 8 -94.43927158 -94.554682 0.01442630275 4.775898499e-15 0 6.795230022e-16
|
|
286 8 -79.39753931 -79.438363 0.00510296105 1.323760687e-14 0 1.874874677e-15
|
|
287 8 -69.38832129 -69.627817 0.0299369641 3.986371618e-15 0 6.400045424e-16
|
|
288 8 -83.05402164 -82.604907 0.05613932954 5.226127341e-15 0 8.277522186e-16
|
|
289 8 14.37293644 14.89048 0.0646929453 6.343430656e-14 0 8.762720728e-15
|
|
290 8 -94.13339409 -94.367599 0.02927561391 1.538398846e-14 0 2.35349511e-15
|
|
291 8 -89.38568538 -89.248227 0.01718229688 3.942270452e-15 0 6.818908863e-16
|
|
292 8 -87.49574248 -87.211997 0.03546818493 7.611887545e-15 0 1.117161919e-15
|
|
293 8 -93.42101457 -93.66897 0.03099442931 2.670094754e-15 0 4.096228012e-16
|
|
294 8 -8.049148801 -7.989166 0.007497850121 1.099569322e-13 0 1.640342322e-14
|
|
295 8 -85.37651569 -84.982834 0.04921021143 2.752264399e-15 0 4.211041238e-16
|
|
296 8 -92.3728451 -92.536373 0.02044098727 2.339848629e-14 0 3.678481131e-15
|
|
297 8 -26.56899092 -26.77612 0.02589113505 6.556385555e-14 0 1.064981458e-14
|
|
298 8 -77.90813419 -77.544107 0.04550339823 4.600904621e-15 0 7.666032161e-16
|
|
299 8 -80.5551249 -80.114217 0.05511348692 6.241492638e-15 0 9.623378483e-16
|
|
300 8 -41.83274682 -42.143041 0.03878677216 3.157135171e-14 0 5.514898739e-15
|
|
301 8 -91.02030722 -91.040671 0.002545472853 6.052038514e-15 0 9.885755409e-16
|
|
302 8 -84.76787966 -84.499231 0.03358108223 3.823853114e-14 0 6.614428334e-15
|
|
303 8 -60.71187892 -61.825173 0.1391617595 1.155900056e-14 0 2.055032938e-15
|
|
304 8 -91.58070801 -91.156873 0.05297937619 3.671930727e-15 0 6.16967505e-16
|
|
305 8 -54.2846398 -54.658744 0.04676302529 1.006119072e-13 0 1.808429748e-14
|
|
306 8 -72.29200885 -72.277255 0.001844230868 2.120327507e-15 0 3.116177744e-16
|
|
307 8 -75.14312704 -74.923334 0.02747413 3.706717068e-15 0 5.906552735e-16
|
|
308 8 -64.41633223 -64.798066 0.04771672086 1.338680026e-14 0 2.246322341e-15
|
|
309 8 -93.30008393 -93.048342 0.03146774182 1.033189149e-14 0 1.562935877e-15
|
|
310 8 -63.56291596 -64.38702 0.1030130045 4.346028334e-15 0 7.733433396e-16
|
|
311 8 -88.81153822 -88.352871 0.05733340189 1.462068615e-14 0 2.353784846e-15
|
|
# Volume_BCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
312 2 -16.38910528 -16.763625 0.1872598594 4.957304317e-16 0 1.804112415e-16
|
|
313 2 16.1978168 16.314145 0.05816409801 6.277474491e-14 0 2.294056149e-14
|
|
314 2 -21.2421415 -21.209071 0.01653524804 1.620246971e-15 0 5.285129337e-16
|
|
315 2 -15.80530345 -15.780524 0.0123897241 3.064212392e-14 0 1.189199925e-14
|
|
316 2 -19.05520349 -19.002205 0.02649924662 3.082601307e-15 0 9.166978779e-16
|
|
317 2 -22.67402611 -22.620568 0.0267290528 8.075393979e-16 0 2.821816854e-16
|
|
318 2 4.04361641 4.096885 0.02663429478 3.409322692e-14 0 7.334410856e-15
|
|
319 2 56.21267076 56.26276 0.02504461782 1.045110008e-13 0 3.466044477e-14
|
|
320 2 -22.55798544 -22.585113 0.01356378248 2.791195409e-15 0 1.133352671e-15
|
|
321 2 -21.759853 -21.795501 0.01782399829 7.327682229e-16 0 2.729298269e-16
|
|
322 2 33.30959212 33.110078 0.09975706113 2.608204807e-14 0 1.001108918e-14
|
|
323 2 -20.82144302 -20.885998 0.03227749218 1.29473141e-15 0 4.718447855e-16
|
|
324 2 -23.55227842 -23.601336 0.02452879133 8.623950905e-16 0 2.698714733e-16
|
|
325 2 -23.17136125 -23.207313 0.01797587297 1.940575282e-15 0 5.193699917e-16
|
|
326 2 -19.78163099 -19.898089 0.05822900548 7.785997082e-15 0 3.158353209e-15
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327 2 -23.45016872 -23.405474 0.02234735902 1.731236647e-15 0 6.002143227e-16
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328 2 -4.652273633 -4.781324 0.06452518326 8.254896334e-15 0 2.892940517e-15
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329 2 -18.67523593 -18.864936 0.09485003592 5.236911533e-16 0 1.850371708e-16
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330 2 -17.53430073 -17.813086 0.1393926363 5.861620101e-16 0 2.127927464e-16
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331 2 -11.04791467 -11.197201 0.07464316616 6.91297252e-15 0 2.257453483e-15
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332 2 -23.68480234 -23.696705 0.005951328801 1.205354479e-15 0 4.030340876e-16
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# Volume_FCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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333 4 -19.13245616 -19.075994 0.01411554011 1.012980454e-14 0 2.46442429e-15
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334 4 -35.26046182 -34.873619 0.09671070597 5.837526537e-16 0 1.29779e-16
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|
335 4 -43.93354781 -43.950003 0.004113797357 6.443604607e-16 0 1.338628282e-16
|
|
336 4 -41.03647985 -40.991909 0.01114271223 2.440953441e-15 0 5.454259729e-16
|
|
337 4 -43.42205361 -43.453929 0.007968847766 2.58821602e-14 0 7.42209119e-15
|
|
338 4 -42.6736821 -42.686077 0.003098724471 8.534646679e-16 0 1.948311304e-16
|
|
339 4 -33.58828334 -33.224653 0.09090758474 1.298245539e-15 0 2.847837706e-16
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|
340 4 -27.0108603 -26.862709 0.03703782458 6.890376221e-15 0 1.631485625e-15
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|
341 4 -25.58990346 -25.519883 0.01750511523 6.808651527e-16 0 1.754961917e-16
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|
342 4 3.443722034 3.463071 0.0048372414 1.594878024e-14 0 3.956781711e-15
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|
343 4 -31.90696129 -31.59595 0.07775282159 6.891809889e-16 0 1.396452398e-16
|
|
344 4 -45.05993689 -45.100466 0.01013227683 3.56903005e-15 0 7.930117857e-16
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|
345 4 -46.039243 -46.052258 0.003253750009 1.585001946e-15 0 3.567747949e-16
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|
346 4 -30.24271786 -30.001189 0.06038221437 3.20003589e-16 0 6.461844948e-17
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|
347 4 -22.95795839 -22.8504 0.02688959865 8.887394019e-16 0 2.19081119e-16
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|
348 4 -9.128439257 -9.164691 0.009062935693 1.155430565e-14 0 2.868365268e-15
|
|
349 4 -24.21746414 -24.150343 0.0167802854 5.519474667e-16 0 1.408017221e-16
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|
350 4 -46.44734845 -46.426795 0.005138363316 2.775037096e-15 0 6.187180398e-16
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|
351 4 -28.62047398 -28.451145 0.04233224621 2.291921127e-15 0 6.088156599e-16
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|
352 4 40.31818069 40.341566 0.00584632767 4.357282286e-14 0 1.020760986e-14
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|
353 4 19.51441877 19.617912 0.02587330716 5.234134593e-14 0 9.947782204e-15
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|
354 4 -27.06295747 -26.954384 0.02714336746 1.19404055e-15 0 3.132621477e-16
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|
355 4 -46.36799248 -46.323696 0.01107411994 2.747504088e-15 0 7.297403422e-16
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|
356 4 -45.87265693 -45.828947 0.01092748347 3.952003148e-15 0 1.074372073e-15
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|
357 4 -38.47117543 -38.16029 0.07772135871 1.951572391e-15 0 4.229834076e-16
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|
358 4 -33.06704508 -32.919741 0.03682601876 1.749498822e-14 0 4.887005152e-15
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|
359 4 -41.34498198 -41.272675 0.01807674465 4.746267807e-15 0 1.310493236e-15
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|
360 4 -39.95811085 -39.753322 0.05119721229 1.477376105e-15 0 3.601645855e-16
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|
361 4 -37.66147647 -37.547435 0.02851036667 5.46157004e-15 0 1.380406206e-15
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362 4 -36.89685406 -36.52595 0.09272601516 7.492584776e-16 0 1.281526968e-16
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|
363 4 -45.03321345 -45.016087 0.004281611349 1.832232641e-15 0 4.403306423e-16
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