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{
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{
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{
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"structure_string": "Co8 Ge12 Se12\n1.0\n8.377420 -0.007234 0.010136\n0.010115 8.377416 0.010135\n-0.007249 -0.007234 8.377422\nCo Ge Se\n8 12 12\ndirect\n0.002961 0.002961 0.002961 Co\n0.502794 0.502795 0.502795 Co\n-0.000008 0.501426 0.501384 Co\n0.501384 -0.000008 0.501426 Co\n0.501426 0.501384 -0.000008 Co\n0.505764 0.004331 0.004373 Co\n0.004373 0.505765 0.004331 Co\n0.004331 0.004373 0.505764 Co\n0.753243 0.427086 0.910374 Ge\n0.910374 0.753245 0.427086 Ge\n0.427084 0.910375 0.753244 Ge\n0.578274 0.409895 0.250074 Ge\n0.250073 0.578275 0.409895 Ge\n0.409894 0.250074 0.578274 Ge\n0.595383 0.752514 0.078672 Ge\n0.078671 0.595384 0.752513 Ge\n0.927483 0.095860 0.255683 Ge\n0.095859 0.255683 0.927483 Ge\n0.255682 0.927483 0.095860 Ge\n0.752513 0.078672 0.595383 Ge\n0.401210 0.252449 0.908003 Se\n0.407437 0.604887 0.748968 Se\n0.604886 0.748969 0.407438 Se\n0.748968 0.407438 0.604887 Se\n0.597755 0.104544 0.253309 Se\n0.756787 0.098321 0.900871 Se\n0.104543 0.253309 0.597755 Se\n0.900870 0.756788 0.098321 Se\n0.098319 0.900872 0.756788 Se\n0.908003 0.401211 0.252449 Se\n0.253309 0.597756 0.104544 Se\n0.252448 0.908004 0.401211 Se\n",
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"structure_string": "Sr12 Ga8 N16\n1.0\n5.977340 -0.000000 0.000000\n0.000000 9.528925 0.000000\n0.000000 0.000000 10.318592\nSr Ga N\n12 8 16\ndirect\n0.890417 0.087153 0.654749 Sr\n0.250000 0.596635 0.500000 Sr\n0.250000 0.903364 0.000000 Sr\n0.750000 0.096635 0.000000 Sr\n0.390417 0.587153 0.845251 Sr\n0.750000 0.403365 0.500000 Sr\n0.109583 0.587153 0.154749 Sr\n0.109583 0.912846 0.345251 Sr\n0.609583 0.412847 0.154749 Sr\n0.609583 0.087153 0.345251 Sr\n0.390417 0.912846 0.654749 Sr\n0.890417 0.412847 0.845251 Sr\n0.158575 0.250000 0.250000 Ga\n0.250000 0.270615 0.500000 Ga\n0.750000 0.770615 0.000000 Ga\n0.750000 0.729384 0.500000 Ga\n0.250000 0.229384 0.000000 Ga\n0.341425 0.250000 0.750000 Ga\n0.658575 0.750000 0.250000 Ga\n0.841425 0.750000 0.750000 Ga\n0.875001 0.622639 0.352639 N\n0.495121 0.331948 0.905481 N\n0.004879 0.168052 0.405482 N\n0.004879 0.331948 0.094518 N\n0.504879 0.831948 0.405482 N\n0.504879 0.668051 0.094518 N\n0.995121 0.831948 0.594518 N\n0.995121 0.668051 0.905481 N\n0.124999 0.122639 0.852639 N\n0.375001 0.377361 0.352639 N\n0.375001 0.122639 0.147361 N\n0.875001 0.877360 0.147361 N\n0.624999 0.622639 0.647361 N\n0.624999 0.877360 0.852639 N\n0.124999 0.377361 0.647361 N\n0.495121 0.168052 0.594518 N\n",
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{
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"structure_string": "Ag26 Os2 O12\n1.0\n8.141192 0.000000 4.700319\n2.713731 7.675589 4.700319\n-0.000000 -0.000000 9.400638\nAg Os O\n26 2 12\ndirect\n0.792357 0.564143 0.435857 Ag\n0.435857 0.564143 0.207643 Ag\n0.564143 0.207643 0.435857 Ag\n0.207643 0.564143 0.792358 Ag\n0.207643 0.792357 0.435857 Ag\n0.707642 0.064143 0.935857 Ag\n0.292357 0.707643 0.935857 Ag\n0.292357 0.064143 0.707643 Ag\n0.064143 0.935857 0.707643 Ag\n0.707642 0.935857 0.292358 Ag\n0.935857 0.707643 0.064143 Ag\n0.707642 0.292357 0.064143 Ag\n0.935857 0.064143 0.292358 Ag\n0.064143 0.292357 0.935857 Ag\n0.792357 0.435857 0.207643 Ag\n0.435857 0.792357 0.564143 Ag\n0.435857 0.207643 0.792358 Ag\n0.564143 0.792357 0.207643 Ag\n0.792357 0.207643 0.564143 Ag\n0.564143 0.435857 0.792358 Ag\n0.292357 0.935857 0.064143 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.935857 0.292357 0.707643 Ag\n0.207643 0.435857 0.564143 Ag\n0.064143 0.707643 0.292358 Ag\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n0.394587 0.105413 0.105413 O\n0.394587 0.394587 0.105413 O\n0.105413 0.105413 0.394587 O\n0.394587 0.105413 0.394587 O\n0.105413 0.394587 0.105413 O\n0.105413 0.394587 0.394587 O\n0.605413 0.894587 0.894587 O\n0.605413 0.605413 0.894587 O\n0.894587 0.894587 0.605414 O\n0.605413 0.894587 0.605414 O\n0.894587 0.605413 0.894587 O\n0.894587 0.605413 0.605414 O\n",
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{
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"created_at": "2022-09-04T14:36:11.532113Z",
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"structure_string": "Ba7 Al4 Ge9\n1.0\n6.638392 0.037429 -1.397481\n-1.491168 6.468822 -1.397437\n-0.009304 -0.011668 13.666186\nBa Al Ge\n7 4 9\ndirect\n0.624939 0.624938 0.999999 Ba\n0.170256 0.616526 0.205663 Ba\n0.045587 0.545586 0.500000 Ba\n0.616526 0.170256 0.205663 Ba\n0.964603 0.410865 0.794336 Ba\n0.545587 0.045586 0.500000 Ba\n0.410864 0.964603 0.794336 Ba\n0.934702 0.934701 0.878900 Al\n0.055797 0.055798 0.121097 Al\n0.588613 0.588611 0.599696 Al\n0.988909 0.988909 0.400305 Al\n0.416091 0.416092 0.713871 Ge\n0.702206 0.702206 0.286137 Ge\n0.103137 0.103134 0.594272 Ge\n0.824122 0.210670 -0.000001 Ge\n0.194962 0.194963 0.311725 Ge\n0.883244 0.883248 0.688271 Ge\n0.210669 0.824121 -0.000001 Ge\n0.237636 0.237637 0.000001 Ge\n0.508851 0.508850 0.405730 Ge\n",
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{
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"created_at": "2022-09-04T14:37:40.688304Z",
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"structure_string": "Mg17 Al12\n1.0\n8.613800 0.000000 -3.045438\n-4.306900 7.459769 -3.045438\n-0.000000 -0.000000 9.136314\nMg Al\n17 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.684388 0.684388 0.287061 Mg\n0.397326 0.712939 0.397326 Mg\n0.000000 0.602674 0.315612 Mg\n0.602674 0.000000 0.315612 Mg\n0.315612 0.000000 0.602673 Mg\n0.684388 0.287061 0.684387 Mg\n0.287061 0.684388 0.684387 Mg\n0.712939 0.397326 0.397326 Mg\n0.315612 0.602674 -0.000000 Mg\n0.602674 0.315612 -0.000000 Mg\n0.397326 0.397326 0.712938 Mg\n0.000000 0.000000 0.342529 Mg\n0.000000 0.342529 -0.000000 Mg\n0.342529 -0.000000 -0.000000 Mg\n0.657471 0.657471 0.657471 Mg\n0.000000 0.315612 0.602673 Mg\n0.181295 0.367538 0.367538 Al\n0.000000 0.632462 0.813758 Al\n0.632462 0.000000 0.813758 Al\n0.813759 0.000000 0.632462 Al\n0.186241 0.818705 0.186241 Al\n0.632462 0.813759 -0.000000 Al\n0.000000 0.813759 0.632462 Al\n0.813759 0.632462 -0.000000 Al\n0.367538 0.367538 0.181295 Al\n0.367538 0.181295 0.367538 Al\n0.818705 0.186241 0.186241 Al\n0.186241 0.186241 0.818704 Al\n",
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{
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"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n6.312638 3.890178 -0.578819\n-6.312638 3.890178 0.578819\n0.226929 0.000000 11.929482\nLi H C Br O\n2 40 16 2 8\ndirect\n0.934295 0.934294 0.750000 Li\n0.065706 0.065706 0.250000 Li\n0.877130 0.365015 0.415386 H\n0.365015 0.877130 0.084614 H\n0.183163 0.898765 0.575135 H\n0.898765 0.183163 0.924865 H\n0.816837 0.101236 0.424865 H\n0.101236 0.816837 0.075135 H\n0.227042 0.787981 0.873623 H\n0.787981 0.227042 0.626377 H\n0.772959 0.212019 0.126377 H\n0.372492 0.923912 0.755692 H\n0.923912 0.372492 0.744307 H\n0.627509 0.076089 0.244308 H\n0.076089 0.627509 0.255692 H\n0.282374 0.653476 0.771250 H\n0.653476 0.282374 0.728750 H\n0.717627 0.346524 0.228750 H\n0.346524 0.717627 0.271250 H\n0.634986 0.122870 0.915386 H\n0.122870 0.634986 0.584614 H\n0.212019 0.772958 0.373623 H\n0.430403 0.234867 0.527397 H\n0.234868 0.430403 0.972603 H\n0.864469 0.701757 0.463699 H\n0.701757 0.864469 0.036300 H\n0.135532 0.298243 0.536300 H\n0.298244 0.135532 0.963699 H\n0.757715 0.540331 0.585078 H\n0.540331 0.757714 0.914921 H\n0.459669 0.242286 0.085078 H\n0.556719 0.892706 0.593438 H\n0.242286 0.459669 0.414921 H\n0.569598 0.765133 0.472603 H\n0.443282 0.107294 0.406562 H\n0.107294 0.443282 0.093438 H\n0.495386 0.629930 0.606275 H\n0.629930 0.495386 0.893725 H\n0.504614 0.370070 0.393725 H\n0.370070 0.504614 0.106275 H\n0.892706 0.556719 0.906562 H\n0.765133 0.569598 0.027397 H\n0.926321 0.252089 0.393866 C\n0.252089 0.926321 0.106134 C\n0.248963 0.780466 0.784279 C\n0.219535 0.751038 0.284279 C\n0.751038 0.219535 0.215720 C\n0.747912 0.073680 0.893866 C\n0.780466 0.248963 0.715720 C\n0.073680 0.747912 0.606134 C\n0.134919 0.306276 0.443688 C\n0.407793 0.223948 0.435451 C\n0.776052 0.592207 0.935451 C\n0.592207 0.776052 0.564549 C\n0.306276 0.134919 0.056312 C\n0.693725 0.865082 0.943687 C\n0.865082 0.693725 0.556312 C\n0.223948 0.407793 0.064549 C\n0.729231 0.729231 0.250000 Br\n0.270770 0.270770 0.750000 Br\n0.937654 0.251086 0.274053 O\n0.801558 0.835094 0.595670 O\n0.835094 0.801558 0.904330 O\n0.198443 0.164907 0.404330 O\n0.164907 0.198443 0.095670 O\n0.062346 0.748914 0.725947 O\n0.748915 0.062346 0.774053 O\n0.251086 0.937654 0.225947 O\n",
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"formula_full": "Li2 H40 C16 Br2 O8",
"formula_reduced": "LiH20C8BrO4",
"formula_anonymous": "ABC4D8E20",
"energy_above_hull": 4.16607847367647,
"spacegroup": 15
},
{
"id": "jvasp-24954",
"created_at": "2022-09-04T14:38:31.829520Z",
"updated_at": "2022-09-04T14:38:31.829549Z",
"structure_string": "Nb2 Tl5 S4 Br9\n1.0\n6.721929 0.000117 -2.565668\n-1.933770 8.579160 -5.066027\n0.029111 0.004725 10.163266\nNb Tl S Br\n2 5 4 9\ndirect\n0.409410 0.909394 0.818788 Nb\n0.590590 0.090606 0.181212 Nb\n0.163263 0.880386 0.326525 Tl\n0.500000 0.500000 -0.000000 Tl\n0.836736 0.553859 0.673474 Tl\n0.836737 0.119614 0.673474 Tl\n0.163264 0.446141 0.326526 Tl\n0.750183 0.900103 0.000005 S\n0.249817 0.099897 0.999994 S\n0.750182 0.099903 0.000006 S\n0.249818 0.900096 0.999994 S\n-0.000000 0.500000 -0.000000 Br\n0.535416 0.784629 0.569258 Br\n0.464584 0.215371 0.430742 Br\n0.364647 0.130495 0.729259 Br\n0.635354 0.401236 0.270741 Br\n0.033872 0.784624 0.569248 Br\n0.966128 0.215376 0.430752 Br\n0.364646 0.598764 0.729259 Br\n0.635353 0.869504 0.270741 Br\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Nb-S-Tl",
"density": 5.814371178749718,
"density_atomic": 0.03407574454261571,
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"volume_molar": 17.672807566885613,
"formula_full": "Nb2 Tl5 S4 Br9",
"formula_reduced": "Nb2Tl5S4Br9",
"formula_anonymous": "A2B4C5D9",
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{
"id": "jvasp-32131",
"created_at": "2022-09-04T14:38:10.076152Z",
"updated_at": "2022-09-04T14:38:10.076176Z",
"structure_string": "Tm1 Mg16 Al12\n1.0\n7.457800 -4.305763 3.044633\n0.000000 8.611524 3.044633\n-7.457800 -4.305763 3.044633\nTm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.395650 0.395649 0.714721 Mg\n0.285279 0.680926 0.680926 Mg\n0.645522 0.645522 0.645522 Mg\n0.319072 -0.000000 0.604350 Mg\n-0.000000 0.319072 0.604350 Mg\n0.714721 0.395649 0.395650 Mg\n0.395650 0.714721 0.395650 Mg\n0.680926 0.285279 0.680926 Mg\n0.604350 -0.000000 0.319072 Mg\n-0.000000 0.604350 0.319072 Mg\n0.680926 0.680926 0.285279 Mg\n0.354477 -0.000000 -0.000000 Mg\n-0.000000 0.354476 -0.000000 Mg\n0.319072 0.604350 -0.000000 Mg\n0.604350 0.319072 -0.000000 Mg\n-0.000000 -0.000000 0.354477 Mg\n0.632340 0.000001 0.813170 Al\n0.813170 0.000001 0.632340 Al\n-0.000000 0.813170 0.632341 Al\n0.367660 0.180829 0.367660 Al\n0.180829 0.367660 0.367660 Al\n0.813170 0.632340 0.000000 Al\n0.186829 0.819169 0.186829 Al\n0.367660 0.367660 0.180829 Al\n0.632341 0.813170 -0.000000 Al\n0.000000 0.632340 0.813170 Al\n0.819169 0.186829 0.186829 Al\n0.186829 0.186829 0.819169 Al\n",
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],
"chemical_system": "Al-Mg-Tm",
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"volume": 586.6066572460204,
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"formula_full": "Tm1 Mg16 Al12",
"formula_reduced": "Tm(Mg4Al3)4",
"formula_anonymous": "AB12C16",
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},
{
"id": "jvasp-119180",
"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
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],
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"volume": 586.1962206445176,
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"formula_full": "In5 Ga5 S15",
"formula_reduced": "InGaS3",
"formula_anonymous": "ABC3",
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}
]
}