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 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501
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2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643
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3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197
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4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753
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5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049
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6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237
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7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645
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8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011
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9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875
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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 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012
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11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006
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12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686
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13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952
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14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149
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15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831
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16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598
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17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143
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18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115
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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 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607
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20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038
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21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888
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22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664
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23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322
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24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326
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25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865
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26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502
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27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851
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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 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06
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29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06
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30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05
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31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07
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32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06
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33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06
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34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06
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35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05
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36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06
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37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06
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38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05
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39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05
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40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05
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41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05
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42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05
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43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06
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44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05
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45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05
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46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06
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47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05
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48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05
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49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05
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50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05
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51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06
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52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05
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53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05
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54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06
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55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05
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56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06
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57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05
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58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05
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59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07
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60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06
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61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05
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62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05
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63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06
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64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06
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65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05
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66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05
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67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06
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68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05
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69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06
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70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06
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71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05
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72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06
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73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05
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74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07
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75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06
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76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07
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77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05
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78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05
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79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05
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80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06
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81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05
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82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06
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83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06
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84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05
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85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05
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86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06
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87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05
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88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06
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89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05
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90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06
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91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05
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92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06
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93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05
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94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05
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95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06
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96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07
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97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06
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98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05
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99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05
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100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984336e-06
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101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-06
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102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05
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103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06
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104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.033875201e-06
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105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05
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106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05
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107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05
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108 2 -23.6843441 -23.688764 0.002209950672 0.0009250850126 0.0008910185183 1.254407066e-05
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109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06
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110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05
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111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05
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112 2 -23.68440001 -23.689025 0.002312496017 6.723949094e-07 0 2.648676661e-07
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113 2 -23.68208689 -23.689952 0.003932553163 7.386833996e-07 0 2.88150653e-07
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114 2 -23.67935439 -23.69061 0.005627806504 0.0008872685213 0.0008580011655 1.019979918e-05
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115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191998e-06
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116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06
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117 2 -23.67809541 -23.690469 0.006186797077 0.0008802359765 0.0008500294113 1.182654414e-05
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118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05
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119 2 -23.67443144 -23.689613 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05
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120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05
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121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06
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122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07
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123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06
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124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05
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125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05
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126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06
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127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05
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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 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237
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129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675
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130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174
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131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909
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132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882
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133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174
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134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771
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135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015
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136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554
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137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557
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138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05
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139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849412 0.001818421568 0.0002395191538
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140 4 -46.4513559 -46.439002 0.003088474484 0.000980675092 0.001416973535 0.0001142710898
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141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05
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142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105
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143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356
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144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997121
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145 4 -46.44458344 -46.435608 0.00224385943 0.000711021509 0.0009593039143 5.831382606e-05
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146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092
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147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743
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148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05
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149 4 -46.45482154 -46.442315 0.003126635324 0.0008653689406 0.002424436842 0.0004107290683
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150 4 -46.44918467 -46.436613 0.003142918309 0.0004839663128 0.0005321240457 3.890880543e-05
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151 4 -46.44094809 -46.430825 0.002530772174 0.0007559646277 0.001399987143 0.0001669802678
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152 4 -46.44335614 -46.43312 0.002559035587 0.0004859700309 0.0007272771136 6.315695513e-05
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153 4 -46.44518607 -46.434347 0.002709767129 0.0007148497795 0.001284451634 0.0001580665901
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154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977
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155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049
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156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178
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157 4 -46.45279209 -46.442107 0.002671271631 0.0005099355574 0.0006020930161 3.155335447e-05
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158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05
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159 4 -46.45033825 -46.436308 0.003507562522 0.0009954281391 0.001839150891 0.0002479613631
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160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069
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161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05
|
|
162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962
|
|
163 4 -46.43191737 -46.421142 0.00269384137 0.0009169914298 0.001309150106 9.335100097e-05
|
|
164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05
|
|
165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05
|
|
166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013
|
|
167 4 -46.44583143 -46.435868 0.002490857628 0.001007239475 0.002376074704 0.0003893124404
|
|
168 4 -46.4515773 -46.439663 0.002978574612 0.0004764710524 0.001119403413 0.0001156692402
|
|
169 4 -46.43612447 -46.428287 0.00195936642 0.001036891264 0.001277000392 6.942055774e-05
|
|
170 4 -46.4323966 -46.424584 0.001953149801 0.0005497544117 0.0008032957114 5.852281957e-05
|
|
171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05
|
|
172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386
|
|
173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487
|
|
174 4 -46.4531541 -46.439718 0.003359024693 6.718665563e-07 0 1.784212677e-07
|
|
175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05
|
|
176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05
|
|
177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05
|
|
178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543992 0.001248937949 9.133606536e-05
|
|
179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05
|
|
180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229
|
|
181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709
|
|
182 4 -46.44060244 -46.428736 0.002966609134 0.0007579010233 0.001424321593 0.0001681832084
|
|
183 4 -46.44430426 -46.433359 0.002736316202 0.0008950557387 0.001276381604 0.0001027241271
|
|
184 4 -46.45260002 -46.438799 0.00345025532 0.0006868717473 0.0008186940821 3.675916237e-05
|
|
185 4 -46.45478935 -46.441993 0.003199088629 0.000703010985 0.001887735151 0.0002666518851
|
|
186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05
|
|
187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616
|
|
188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865
|
|
189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.000174152867
|
|
190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018
|
|
191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748
|
|
192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152
|
|
193 4 -46.44724817 -46.434472 0.003194042613 0.0007061519125 0.0008323340675 6.681050285e-05
|
|
194 4 -46.45649776 -46.44458 0.002979439009 0.0004998748498 0.0009744208536 8.547729233e-05
|
|
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918641 0.001339231869 0.0001389938291
|
|
196 4 -46.44933689 -46.436389 0.003236972034 0.001007551549 0.001786741168 0.0002029508895
|
|
197 4 -46.459873 -46.446416 0.00336425035 0.0004914989987 0.0006588778339 6.549510811e-05
|
|
198 4 -46.46569473 -46.449806 0.003972183676 0.000943305002 0.002135055034 0.0003137851731
|
|
199 4 -46.43467991 -46.427189 0.00187272638 0.0007726175275 0.001050788276 7.135568315e-05
|
|
200 4 -46.43621938 -46.427857 0.002090594118 0.0007686546978 0.001487666629 0.0001823668299
|
|
201 4 -46.45576365 -46.44004 0.003930912967 0.0005030079851 0.000757202747 5.770676907e-05
|
|
202 4 -46.4483913 -46.437214 0.002794325435 0.0007102028538 0.001505586265 0.000179529909
|
|
203 4 -46.43168209 -46.422628 0.002263521917 0.0007374332623 0.001601713458 0.0002609325883
|
|
204 4 -46.45732644 -46.443535 0.00344786022 0.0009811025521 0.001590304373 0.0001690672254
|
|
205 4 -46.45144079 -46.439922 0.002879696366 0.0008698700101 0.001530493385 0.0001528171002
|
|
206 4 -46.44960522 -46.437675 0.002982555611 0.00112440729 0.002440246094 0.0004061057502
|
|
207 4 -46.45839808 -46.445558 0.003210018941 0.0006780842253 0.00113392416 0.0001196075532
|
|
208 4 -46.45130112 -46.439106 0.003048781046 0.0009934671927 0.001830731002 0.000245168776
|
|
209 4 -46.45826105 -46.443073 0.003797013279 0.0004759445984 0.0005766870902 2.863834812e-05
|
|
210 4 -46.4536082 -46.4397 0.003477049491 0.0006982622456 0.001204174406 0.0001154782847
|
|
211 4 -46.44819434 -46.436374 0.002955085327 0.0007363684621 0.001461656594 0.0002277550157
|
|
212 4 -46.43668282 -46.426557 0.00253145389 0.0007326220467 0.001359624213 0.0001251472548
|
|
213 4 -46.44485583 -46.434009 0.002711707903 0.000870647096 0.001391131194 0.0001541542453
|
|
214 4 -46.44732696 -46.436262 0.002766239028 0.001116549362 0.002503347159 0.0003211377445
|
|
215 4 -46.44414241 -46.434505 0.002409352177 0.0008685662223 0.001041637173 4.942106462e-05
|
|
216 4 -46.45095913 -46.438768 0.003047783488 0.0008482298138 0.001098285027 8.657909629e-05
|
|
217 4 -46.45111242 -46.440254 0.002714605501 0.0004892442432 0.0006069892915 5.824568303e-05
|
|
218 4 -46.43463407 -46.42286 0.002943517186 0.0004976409931 0.0007365242698 7.564906264e-05
|
|
219 4 -46.42611144 -46.418078 0.002008360417 0.001053243552 0.002028412187 0.0002473380313
|
|
220 4 -46.45344976 -46.440513 0.003234189608 0.0007024129954 0.001158189967 0.0001371889048
|
|
221 4 -46.41584187 -46.409824 0.001504467167 0.0007558580012 0.001759573812 0.0002386003087
|
|
222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091
|
|
223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05
|
|
224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05
|
|
225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.86450807e-05
|
|
226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05
|
|
227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998
|
|
# GSF_110.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559
|
|
229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774
|
|
230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859
|
|
231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891
|
|
232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404
|
|
233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538
|
|
234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115
|
|
235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543
|
|
236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675
|
|
237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416
|
|
238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817
|
|
239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377
|
|
240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199
|
|
241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105
|
|
242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488
|
|
243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507
|
|
244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916
|
|
245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879
|
|
246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247
|
|
247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416
|
|
248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355
|
|
249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015
|
|
# GSF_112.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019
|
|
251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808
|
|
252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224
|
|
253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872
|
|
254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177
|
|
255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277
|
|
256 30 -345.0939055 -345.319406 0.007516682784 3.756566851 1.772040852 0.1806000978
|
|
257 30 -345.6468551 -345.594794 0.001735368441 3.432645857 1.516014157 0.1670589876
|
|
258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489
|
|
259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942
|
|
260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939
|
|
261 30 -345.3305431 -345.452139 0.004053195139 4.515828739 2.787719406 0.1519418929
|
|
262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209
|
|
263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724
|
|
264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569
|
|
265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605656
|
|
266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448
|
|
267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025
|
|
268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404
|
|
269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924
|
|
270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966
|
|
271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713
|
|
# Liquid.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142
|
|
273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492
|
|
274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851
|
|
# Surface.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982
|
|
276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982
|
|
277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638
|
|
278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493
|
|
279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713
|
|
280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133
|
|
281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633
|
|
# Volume_A15.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15
|
|
283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15
|
|
284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15
|
|
285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16
|
|
286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15
|
|
287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16
|
|
288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16
|
|
289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15
|
|
290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15
|
|
291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15
|
|
292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15
|
|
293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16
|
|
294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14
|
|
295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16
|
|
296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15
|
|
297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15
|
|
298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16
|
|
299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15
|
|
300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15
|
|
301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16
|
|
302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15
|
|
303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15
|
|
304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16
|
|
305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14
|
|
306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16
|
|
307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16
|
|
308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15
|
|
309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15
|
|
310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16
|
|
311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15
|
|
# Volume_BCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16
|
|
313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14
|
|
314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16
|
|
315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14
|
|
316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15
|
|
317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16
|
|
318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15
|
|
319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14
|
|
320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15
|
|
321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16
|
|
322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15
|
|
323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16
|
|
324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16
|
|
325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16
|
|
326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15
|
|
327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16
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328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15
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329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16
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330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16
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|
331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15
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332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-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 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15
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334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16
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|
335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16
|
|
336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16
|
|
337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14
|
|
338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16
|
|
339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16
|
|
340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15
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|
341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16
|
|
342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15
|
|
343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16
|
|
344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16
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|
345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16
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|
346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16
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|
347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16
|
|
348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15
|
|
349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16
|
|
350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16
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|
351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15
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|
352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15
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|
353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15
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|
354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16
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|
355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16
|
|
356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16
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|
357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16
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|
358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15
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|
359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16
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|
360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16
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|
361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15
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|
362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16
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|
363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16
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