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{
"id": "jvasp-58916",
"created_at": "2022-09-04T14:36:53.602033Z",
"updated_at": "2022-09-04T14:36:53.602053Z",
"structure_string": "Tl4 B4 S12\n1.0\n0.000000 5.793703 -0.030166\n11.824039 0.000000 0.000000\n0.000000 -2.785536 -6.299421\nTl B S\n4 4 12\ndirect\n0.279779 0.918309 0.745753 Tl\n0.220220 0.418309 0.254247 Tl\n0.720220 0.081691 0.254248 Tl\n0.779779 0.581691 0.745753 Tl\n0.363029 0.770844 0.301995 B\n0.136970 0.270844 0.698006 B\n0.636970 0.229156 0.698006 B\n0.863029 0.729156 0.301995 B\n0.791222 0.304499 0.530809 S\n0.708777 0.804499 0.469192 S\n0.174310 0.906123 0.192235 S\n0.325689 0.406123 0.807765 S\n0.825689 0.093877 0.807765 S\n0.667314 0.317996 0.946393 S\n0.332685 0.682004 0.053607 S\n0.167314 0.182004 0.946393 S\n0.291222 0.195501 0.530809 S\n0.832685 0.817996 0.053607 S\n0.674310 0.593877 0.192236 S\n0.208777 0.695501 0.469192 S\n",
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{
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"structure_string": "Li12 Ga4 Ge4 O20\n1.0\n4.980660 0.000000 0.000000\n0.000000 5.480020 0.000000\n0.000000 0.000000 15.849888\nLi Ga Ge O\n12 4 4 20\ndirect\n0.492236 0.324509 0.403187 Li\n0.492120 0.329016 0.803034 Li\n0.992120 0.670984 0.196966 Li\n0.992120 0.170984 0.303034 Li\n0.494944 0.339427 0.995464 Li\n0.994944 0.660573 0.004536 Li\n0.492120 0.829016 0.696966 Li\n0.494944 0.839427 0.504536 Li\n0.492236 0.824509 0.096813 Li\n0.992236 0.175491 0.903187 Li\n0.992236 0.675491 0.596814 Li\n0.994944 0.160573 0.495464 Li\n0.492167 0.831747 0.299455 Ga\n0.492167 0.331747 0.200545 Ga\n0.992167 0.668253 0.799455 Ga\n0.992167 0.168253 0.700545 Ga\n0.498194 0.339893 0.595928 Ge\n0.998194 0.660107 0.404072 Ge\n0.998194 0.160107 0.095928 Ge\n0.498194 0.839893 0.904073 Ge\n0.597648 0.656242 0.204231 O\n0.097648 0.343757 0.795769 O\n0.113171 0.818857 0.308029 O\n0.613171 0.181143 0.691971 O\n0.613171 0.681143 0.808029 O\n0.113171 0.318857 0.191971 O\n0.102757 0.355528 0.397971 O\n0.602757 0.644472 0.602029 O\n0.602757 0.144472 0.897972 O\n0.102757 0.855527 0.102029 O\n0.604198 0.177927 0.507037 O\n0.604198 0.677927 0.992963 O\n0.104198 0.322073 0.007037 O\n0.632563 0.177464 0.104420 O\n0.132563 0.322536 0.604420 O\n0.132563 0.822536 0.895580 O\n0.597648 0.156242 0.295769 O\n0.632563 0.677464 0.395580 O\n0.104198 0.822073 0.492963 O\n0.097648 0.843757 0.704232 O\n",
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{
"id": "jvasp-11425",
"created_at": "2022-09-04T14:36:33.317127Z",
"updated_at": "2022-09-04T14:36:33.317153Z",
"structure_string": "Ba2 Pr4 Mn2 S10\n1.0\n7.114245 0.000000 -3.529943\n-1.751486 6.895272 -3.529943\n-0.034297 -0.044099 8.864870\nBa Pr Mn S\n2 4 2 10\ndirect\n0.249999 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.339099 0.160900 0.000000 Pr\n0.160900 0.660900 -0.000000 Pr\n0.660899 0.839099 -0.000000 Pr\n0.839099 0.339100 0.000000 Pr\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.499999 0.500000 -0.000000 S\n0.483742 0.983743 0.269947 S\n0.983742 0.786203 0.269947 S\n0.286203 0.483743 0.269947 S\n0.016257 0.213796 0.730052 S\n0.713795 0.516257 0.730052 S\n0.516256 0.016257 0.730052 S\n0.213796 0.713796 0.730052 S\n0.786203 0.286203 0.269947 S\n0.000000 0.000000 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:38:07.157831Z",
"updated_at": "2022-09-04T14:38:07.157869Z",
"structure_string": "Li14 Sb4 S4\n1.0\n5.649114 0.040604 0.023592\n2.122624 8.537792 0.044453\n2.093309 3.363136 9.009261\nLi Sb S\n14 4 4\ndirect\n0.551516 0.438536 0.870336 Li\n0.448483 0.561464 0.129663 Li\n0.898492 0.741380 0.200887 Li\n0.442000 0.059472 0.120971 Li\n0.659889 0.110914 0.447128 Li\n0.205618 0.348188 0.480851 Li\n0.393390 0.745099 0.330281 Li\n0.925601 0.079185 0.127753 Li\n0.794381 0.651812 0.519148 Li\n0.340110 0.889086 0.552871 Li\n0.074398 0.920815 0.872246 Li\n0.557999 0.940528 0.879029 Li\n0.101507 0.258620 0.799112 Li\n0.606609 0.254901 0.669718 Li\n0.884125 0.632172 0.876561 Sb\n0.250489 0.568660 0.634254 Sb\n0.749510 0.431340 0.365745 Sb\n0.115874 0.367828 0.123438 Sb\n0.650644 0.923330 0.336554 S\n0.734453 0.151744 0.905399 S\n0.349355 0.076670 0.663446 S\n0.265546 0.848256 0.094600 S\n",
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{
"id": "jvasp-119669",
"created_at": "2022-09-04T14:38:52.414032Z",
"updated_at": "2022-09-04T14:38:52.414056Z",
"structure_string": "Pr4 Mg2 Se8\n1.0\n7.352996 -0.000000 4.245254\n2.450999 6.932471 4.245254\n-0.000000 -0.000000 8.490508\nPr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Pr\n0.125000 0.125000 0.625000 Pr\n0.625000 0.125000 0.124999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Mg\n0.750001 0.750000 0.749999 Mg\n0.876574 0.876573 0.876572 Se\n0.370282 0.876573 0.876572 Se\n0.876574 0.370282 0.876572 Se\n0.876574 0.876573 0.370281 Se\n0.373427 0.373427 0.879718 Se\n0.373427 0.879718 0.373426 Se\n0.879719 0.373427 0.373426 Se\n0.373427 0.373427 0.373427 Se\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:38:41.751233Z",
"updated_at": "2022-09-04T14:38:41.751250Z",
"structure_string": "Er6 Sc2 S12\n1.0\n3.836842 0.000000 0.000000\n-0.000000 10.240131 3.611867\n-0.000000 0.026027 11.025034\nEr Sc S\n6 2 12\ndirect\n0.250000 0.452106 0.193203 Er\n0.750000 0.547894 0.806797 Er\n0.250000 0.819988 -0.002553 Er\n0.750000 0.180012 0.002553 Er\n0.250000 0.334489 0.584227 Er\n0.750000 0.665511 0.415773 Er\n0.250000 0.064302 0.335358 Sc\n0.750000 0.935698 0.664642 Sc\n0.750000 0.902886 0.438689 S\n0.250000 0.097114 0.561311 S\n0.750000 0.984018 0.875547 S\n0.250000 0.015982 0.124453 S\n0.750000 0.308631 0.751878 S\n0.750000 0.612197 0.034085 S\n0.750000 0.235682 0.233007 S\n0.250000 0.764319 0.766993 S\n0.250000 0.580614 0.600271 S\n0.250000 0.387803 0.965915 S\n0.250000 0.691369 0.248122 S\n0.750000 0.419386 0.399729 S\n",
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{
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"created_at": "2022-09-04T14:38:50.898527Z",
"updated_at": "2022-09-04T14:38:50.898545Z",
"structure_string": "Nd2 Al20 Ru4\n1.0\n6.876896 0.011389 0.000000\n-0.814292 6.828525 0.000000\n0.000000 0.000000 9.216241\nNd Al Ru\n2 20 4\ndirect\n0.874698 0.125302 0.750000 Nd\n0.125303 0.874698 0.250000 Nd\n0.481875 0.219004 0.250000 Al\n0.518126 0.780997 0.750000 Al\n0.780997 0.518126 0.250000 Al\n0.219004 0.481875 0.750000 Al\n0.586743 0.856298 0.250000 Al\n0.413257 0.143703 0.750000 Al\n0.143703 0.413257 0.250000 Al\n0.856298 0.586743 0.750000 Al\n0.841072 0.158929 0.398222 Al\n0.158929 0.841072 0.601778 Al\n0.841072 0.158929 0.101778 Al\n0.226408 0.226408 -0.000000 Al\n0.773593 0.773593 -0.000000 Al\n0.773593 0.773593 0.500000 Al\n0.226408 0.226408 0.500000 Al\n0.623251 0.376749 0.952585 Al\n0.376749 0.623252 0.047415 Al\n0.376749 0.623252 0.452585 Al\n0.623251 0.376749 0.547415 Al\n0.158929 0.841072 0.898222 Al\n0.500000 0.000000 -0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n",
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{
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"created_at": "2022-09-04T14:37:00.578898Z",
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"structure_string": "Na12 Sb4 O12\n1.0\n7.782202 -0.000000 -2.751424\n-3.891101 6.739585 -2.751424\n0.000000 0.000000 8.254272\nNa Sb O\n12 4 12\ndirect\n0.243904 0.724030 0.724030 Na\n0.000000 0.275971 0.519874 Na\n0.480126 0.480126 0.756097 Na\n0.275971 0.519875 0.000001 Na\n0.519874 0.275971 0.000000 Na\n0.000000 0.519875 0.275971 Na\n0.756096 0.480126 0.480126 Na\n0.480126 0.756097 0.480126 Na\n0.519874 0.000000 0.275971 Na\n0.275971 0.000000 0.519874 Na\n0.724029 0.243904 0.724030 Na\n0.724029 0.724030 0.243904 Na\n0.711943 0.000000 0.000000 Sb\n0.000000 0.000000 0.711943 Sb\n0.000000 0.711944 0.000001 Sb\n0.288057 0.288057 0.288057 Sb\n0.518954 0.000000 0.777825 O\n0.222176 0.741131 0.222176 O\n0.741131 0.222176 0.222176 O\n0.777824 0.000000 0.518955 O\n0.000000 0.777825 0.518955 O\n0.222175 0.222176 0.741131 O\n0.777825 0.518955 0.000001 O\n0.518955 0.777825 0.000001 O\n0.000000 0.518955 0.777825 O\n0.258869 0.481046 0.481046 O\n0.481046 0.258869 0.481046 O\n0.481046 0.481046 0.258870 O\n",
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"created_at": "2022-09-04T14:37:10.612164Z",
"updated_at": "2022-09-04T14:37:10.612183Z",
"structure_string": "Rb4 Sn2 Se6\n1.0\n7.129781 -0.049723 -0.046821\n3.130909 7.198435 0.055557\n2.744018 1.388785 8.406781\nRb Sn Se\n4 2 6\ndirect\n0.640348 0.467196 0.686653 Rb\n0.359652 0.532804 0.313348 Rb\n0.905159 0.797762 0.877980 Rb\n0.094841 0.202238 0.122020 Rb\n0.643753 0.937392 0.308522 Sn\n0.356246 0.062609 0.691478 Sn\n0.268233 0.946672 0.475723 Se\n0.731766 0.053328 0.524278 Se\n0.374573 0.808818 0.932411 Se\n0.625427 0.191182 0.067589 Se\n0.149438 0.398130 0.717553 Se\n0.850562 0.601870 0.282448 Se\n",
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{
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"created_at": "2022-09-04T14:38:29.641877Z",
"updated_at": "2022-09-04T14:38:29.641900Z",
"structure_string": "Sc7 B1 Cl12\n1.0\n7.704333 -0.010425 -2.409751\n-3.275772 6.973248 -2.409750\n-0.006631 -0.010426 8.072398\nSc B Cl\n7 1 12\ndirect\n0.500000 0.500000 0.500000 Sc\n0.314858 0.030718 0.104614 Sc\n0.104614 0.314858 0.030718 Sc\n0.030718 0.104614 0.314858 Sc\n0.685142 0.969282 0.895386 Sc\n0.895386 0.685141 0.969282 Sc\n0.969282 0.895385 0.685142 Sc\n0.000000 0.000000 0.000000 B\n0.772408 0.313812 0.923408 Cl\n0.614166 0.844453 0.534668 Cl\n0.686187 0.076591 0.227592 Cl\n0.227592 0.686188 0.076592 Cl\n0.076591 0.227591 0.686188 Cl\n0.465332 0.385833 0.155546 Cl\n0.155547 0.465332 0.385834 Cl\n0.385833 0.155546 0.465332 Cl\n0.534668 0.614166 0.844454 Cl\n0.844453 0.534667 0.614167 Cl\n0.313812 0.923408 0.772409 Cl\n0.923408 0.772408 0.313812 Cl\n",
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{
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"created_at": "2022-09-04T14:38:42.703550Z",
"updated_at": "2022-09-04T14:38:42.703574Z",
"structure_string": "Ho12 In2 Co4\n1.0\n7.777421 0.031586 -2.787503\n-3.656741 6.729700 -3.098197\n0.041641 -0.031586 8.261762\nHo In Co\n12 2 4\ndirect\n0.323545 0.634889 0.311344 Ho\n0.970201 0.763631 0.206571 Ho\n0.029799 0.236369 0.793429 Ho\n0.557060 0.763630 0.793429 Ho\n0.814854 0.285656 0.100510 Ho\n0.185146 0.714344 0.899490 Ho\n0.442940 0.236370 0.206571 Ho\n0.185146 0.285656 0.470802 Ho\n0.676455 0.987801 0.311344 Ho\n0.323545 0.012199 0.688655 Ho\n0.676455 0.365111 0.688656 Ho\n0.814854 0.714344 0.529198 Ho\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.341738 0.000000 0.341738 Co\n0.114281 0.614281 0.500000 Co\n0.885718 0.385719 0.500000 Co\n0.658262 0.000000 0.658262 Co\n",
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"created_at": "2022-09-04T14:37:14.116433Z",
"updated_at": "2022-09-04T14:37:14.116456Z",
"structure_string": "H20 C24 S2\n1.0\n6.216900 -0.019482 0.355487\n2.055296 7.752038 2.611220\n0.051639 0.103696 9.016453\nH C S\n20 24 2\ndirect\n0.681659 0.242313 0.849398 H\n0.174501 0.012784 0.629573 H\n0.674501 0.512784 0.629572 H\n0.511704 0.772938 0.730964 H\n0.011704 0.272938 0.730964 H\n0.005289 0.542437 0.510513 H\n0.849356 0.314130 0.470771 H\n0.349354 0.814130 0.470770 H\n0.747372 0.502664 0.917346 H\n0.247372 0.002663 0.917346 H\n0.505289 0.042437 0.510512 H\n0.000892 0.744464 0.139986 H\n0.245156 0.316231 0.367860 H\n0.745155 0.816231 0.367860 H\n0.665523 0.261535 0.365716 H\n0.165523 0.761534 0.365715 H\n0.016240 0.498670 0.973686 H\n0.516241 0.998671 0.973686 H\n0.181659 0.742313 0.849398 H\n0.500893 0.244463 0.139986 H\n0.154047 0.476807 0.585036 C\n0.654048 0.976808 0.585035 C\n0.346652 0.239454 0.805635 C\n0.846653 0.739454 0.805635 C\n0.338997 0.546660 0.554756 C\n0.528621 0.460217 0.651579 C\n0.532466 0.308768 0.775104 C\n0.032467 0.808768 0.775105 C\n0.028622 0.960217 0.651580 C\n0.657675 0.825461 0.708891 C\n0.838998 0.046660 0.554756 C\n0.157674 0.325461 0.708892 C\n0.704047 0.751122 0.291019 C\n0.331200 0.713936 0.422204 C\n0.845703 0.580827 0.945451 C\n0.345703 0.080827 0.945451 C\n0.009127 0.200381 0.303287 C\n0.509126 0.700381 0.303286 C\n0.252032 0.132387 0.086250 C\n0.752032 0.632388 0.086250 C\n0.204048 0.251121 0.291019 C\n0.341348 0.212692 0.168422 C\n0.841347 0.712692 0.168421 C\n0.831200 0.213937 0.422205 C\n0.494865 0.606276 0.159782 S\n0.994866 0.106276 0.159782 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.4282229368304018,
"density_atomic": 0.10620019133238362,
"volume": 433.1442290535048,
"volume_molar": 5.670555471178017,
"formula_full": "H20 C24 S2",
"formula_reduced": "H10C12S",
"formula_anonymous": "AB10C12",
"energy_above_hull": 5.536464782608695,
"spacegroup": 1
}
]
}