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{
"id": "jvasp-31872",
"created_at": "2022-09-04T14:38:02.984719Z",
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"structure_string": "Ir4 F24\n1.0\n4.940801 -0.000000 0.000000\n-0.000000 8.527015 0.000000\n0.000000 0.000000 9.315857\nIr F\n4 24\ndirect\n0.589064 0.250000 0.126754 Ir\n0.910936 0.250000 0.626754 Ir\n0.410936 0.750000 0.873246 Ir\n0.089064 0.750000 0.373246 Ir\n0.931110 0.594504 0.257971 F\n0.068889 0.094504 0.742030 F\n0.103121 0.750000 0.754802 F\n0.896879 0.250000 0.245199 F\n0.568889 0.594504 0.757971 F\n0.603121 0.250000 0.745199 F\n0.068889 0.405497 0.742030 F\n0.431110 0.094504 0.242030 F\n0.251956 0.594416 0.988306 F\n0.717490 0.750000 0.992273 F\n0.782509 0.750000 0.492273 F\n0.431110 0.405497 0.242030 F\n0.396879 0.750000 0.254801 F\n0.751955 0.405585 0.511694 F\n0.248044 0.905585 0.488306 F\n0.282510 0.250000 0.007727 F\n0.568889 0.905497 0.757971 F\n0.748044 0.094416 0.011694 F\n0.217490 0.250000 0.507727 F\n0.931110 0.905497 0.257971 F\n0.251956 0.905585 0.988306 F\n0.248044 0.594416 0.488306 F\n0.748044 0.405585 0.011694 F\n0.751955 0.094416 0.511694 F\n",
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{
"id": "jvasp-12800",
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"structure_string": "K12 Al4 Te12\n1.0\n8.616892 -0.032006 0.000000\n-1.771736 8.900650 0.000000\n0.000000 0.000000 13.628248\nK Al Te\n12 4 12\ndirect\n0.733878 0.396294 0.904701 K\n0.293036 0.416771 0.815982 K\n0.233878 0.896294 0.595299 K\n0.766122 0.103705 0.404701 K\n0.793036 0.916771 0.684018 K\n0.206964 0.083228 0.315982 K\n0.706963 0.583228 0.184017 K\n0.266122 0.603705 0.095299 K\n0.157459 0.523595 0.383897 K\n0.342540 0.976404 0.883898 K\n0.842540 0.476404 0.616103 K\n0.657459 0.023595 0.116103 K\n0.900351 0.836106 0.935459 Al\n0.400351 0.336106 0.564541 Al\n0.599648 0.663894 0.435459 Al\n0.099648 0.163894 0.064541 Al\n0.096139 0.231459 0.557718 Te\n0.467736 0.631473 0.613702 Te\n0.032263 0.868527 0.113701 Te\n0.532263 0.368527 0.386299 Te\n0.967736 0.131472 0.886299 Te\n0.457295 0.816653 0.312997 Te\n0.042704 0.683347 0.812997 Te\n0.542705 0.183346 0.687003 Te\n0.957295 0.316653 0.187003 Te\n0.903861 0.768541 0.442282 Te\n0.596138 0.731459 0.942283 Te\n0.403861 0.268541 0.057718 Te\n",
"nsites": 28,
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],
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"formula_full": "K12 Al4 Te12",
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{
"id": "jvasp-12876",
"created_at": "2022-09-04T14:38:13.337622Z",
"updated_at": "2022-09-04T14:38:13.337652Z",
"structure_string": "Na12 Al4 Te12\n1.0\n7.718440 0.000000 0.000000\n0.000000 8.042461 -0.069999\n0.000000 -0.031937 14.092377\nNa Al Te\n12 4 12\ndirect\n0.479786 0.723265 0.777493 Na\n0.979786 0.776734 0.722507 Na\n0.520214 0.276734 0.222507 Na\n0.020214 0.223265 0.277493 Na\n0.499664 0.327368 0.604930 Na\n0.999664 0.172631 0.895070 Na\n0.500336 0.672632 0.395070 Na\n0.000336 0.827368 0.104930 Na\n0.501241 0.221096 0.901157 Na\n0.001241 0.278904 0.598843 Na\n0.498759 0.778904 0.098843 Na\n-0.001241 0.721096 0.401157 Na\n0.640421 0.083888 0.416884 Al\n0.140421 0.416112 0.083116 Al\n0.359579 0.916112 0.583116 Al\n0.859579 0.583887 0.916884 Al\n0.709296 0.918574 0.574270 Te\n0.209296 0.581425 0.925730 Te\n0.290704 0.081425 0.425730 Te\n0.790704 0.418574 0.074270 Te\n0.258894 0.077279 0.733830 Te\n0.758894 0.422720 0.766170 Te\n0.741106 0.922720 0.266170 Te\n0.241106 0.577279 0.233830 Te\n0.740579 0.885348 0.924788 Te\n0.240579 0.614652 0.575213 Te\n0.259421 0.114652 0.075213 Te\n0.759421 0.385348 0.424788 Te\n",
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{
"id": "jvasp-55269",
"created_at": "2022-09-04T14:38:18.860462Z",
"updated_at": "2022-09-04T14:38:18.860490Z",
"structure_string": "K12 As4 Se12\n1.0\n9.674337 -0.000000 -0.000000\n-0.000000 9.674337 0.000000\n-0.000000 -0.000000 9.674337\nK As Se\n12 4 12\ndirect\n0.819806 0.180195 0.680195 K\n0.680195 0.819806 0.180195 K\n0.180195 0.680195 0.819806 K\n0.319806 0.319806 0.319806 K\n0.186439 0.313560 0.686441 K\n0.313561 0.686441 0.186440 K\n0.686441 0.186440 0.313560 K\n0.813560 0.813560 0.813560 K\n0.425058 0.074942 0.925058 K\n0.074942 0.925058 0.425058 K\n0.925058 0.425058 0.074942 K\n0.574942 0.574942 0.574942 K\n0.525444 0.474556 0.974556 As\n0.974556 0.525444 0.474556 As\n0.474556 0.974556 0.525444 As\n0.025444 0.025444 0.025444 As\n0.285831 0.396025 0.996559 Se\n0.785831 0.103975 0.003441 Se\n0.714170 0.896025 0.503441 Se\n0.103975 0.003441 0.785831 Se\n0.503441 0.714170 0.896025 Se\n0.003441 0.785831 0.103975 Se\n0.396025 0.996559 0.285831 Se\n0.996559 0.285831 0.396025 Se\n0.896025 0.503441 0.714170 Se\n0.603975 0.496559 0.214169 Se\n0.496559 0.214169 0.603975 Se\n0.214169 0.603975 0.496559 Se\n",
"nsites": 28,
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"volume": 905.4482530450737,
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{
"id": "jvasp-24743",
"created_at": "2022-09-04T14:38:29.042670Z",
"updated_at": "2022-09-04T14:38:29.042695Z",
"structure_string": "Fe12 W12 N4\n1.0\n6.756383 -0.000000 3.900800\n2.252128 6.369979 3.900800\n-0.000000 0.000000 7.801599\nFe W N\n12 12 4\ndirect\n0.702910 0.702910 0.391271 Fe\n0.702909 0.391271 0.702910 Fe\n0.391271 0.702910 0.702910 Fe\n0.297090 0.297090 0.297090 Fe\n0.608729 0.297090 0.297090 Fe\n0.297090 0.608729 0.297090 Fe\n0.702910 0.702910 0.702910 Fe\n0.297090 0.297090 0.608729 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.079086 0.079086 0.670914 W\n0.920913 0.329086 0.920914 W\n0.329087 0.920914 0.329086 W\n0.920913 0.329086 0.329087 W\n0.329086 0.329086 0.920914 W\n0.079087 0.670914 0.079086 W\n0.670913 0.670914 0.079087 W\n0.670913 0.079086 0.079087 W\n0.329087 0.920914 0.920914 W\n0.079087 0.670914 0.670914 W\n0.920913 0.920914 0.329087 W\n0.670913 0.079086 0.670914 W\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 -0.000000 N\n",
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{
"id": "jvasp-49992",
"created_at": "2022-09-04T14:38:07.746391Z",
"updated_at": "2022-09-04T14:38:07.746403Z",
"structure_string": "Ga12 N4 O12\n1.0\n5.911761 0.002232 0.000895\n2.953931 5.161741 0.007435\n2.953769 1.682867 9.733867\nGa N O\n12 4 12\ndirect\n0.249772 0.251092 0.250254 Ga\n0.810870 0.319975 0.059168 Ga\n0.749785 0.751100 0.250249 Ga\n0.001097 0.492743 0.505958 Ga\n0.498423 0.009482 0.994544 Ga\n0.688672 0.182226 0.441338 Ga\n0.749783 0.251084 0.750254 Ga\n0.249790 0.751088 0.250251 Ga\n0.302083 0.842789 0.553940 Ga\n0.249761 0.251132 0.750245 Ga\n0.197450 0.659422 0.946563 Ga\n0.749745 0.751104 0.750257 Ga\n0.396129 0.343121 0.865513 N\n0.380874 0.886356 0.352813 N\n0.103409 0.159098 0.634984 N\n0.118696 0.615829 0.147690 N\n0.621755 0.118756 0.123321 O\n0.137055 0.118753 0.123319 O\n0.877798 0.383436 0.377179 O\n0.615484 0.649321 0.120618 O\n0.636065 0.629483 0.627258 O\n0.362491 0.383438 0.377184 O\n0.626813 0.112278 0.634987 O\n0.884075 0.852882 0.379883 O\n0.108069 0.629495 0.627263 O\n0.872711 0.389929 0.865519 O\n0.863458 0.872726 0.873246 O\n0.391441 0.872733 0.873243 O\n",
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{
"id": "jvasp-112279",
"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
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{
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"created_at": "2022-09-04T14:38:18.920685Z",
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"structure_string": "Y4 Mo4 O16 F4\n1.0\n0.000000 5.221984 -0.000915\n12.311589 0.000000 0.000000\n0.000000 -2.615803 -6.151589\nY Mo O F\n4 4 16 4\ndirect\n0.361225 0.051257 0.199926 Y\n0.638774 0.948743 0.800074 Y\n0.361225 0.448743 0.699926 Y\n0.638774 0.551257 0.300074 Y\n0.076313 0.356031 0.128484 Mo\n0.923686 0.856032 0.371515 Mo\n0.076313 0.143969 0.628484 Mo\n0.923687 0.643969 0.871515 Mo\n0.306836 0.065644 0.537581 O\n0.003584 0.069395 0.835634 O\n0.003584 0.430605 0.335634 O\n0.761030 0.154455 0.406228 O\n0.693163 0.565644 0.962418 O\n0.693163 0.934356 0.462418 O\n0.996415 0.930605 0.164365 O\n0.189797 0.277590 0.705678 O\n0.238969 0.845545 0.593771 O\n0.761031 0.345545 0.906228 O\n0.189797 0.222410 0.205678 O\n0.306836 0.434356 0.037581 O\n0.810203 0.722410 0.294321 O\n0.996415 0.569395 0.664365 O\n0.810203 0.777590 0.794321 O\n0.238969 0.654455 0.093771 O\n0.546695 0.099600 0.963261 F\n0.453304 0.900401 0.036739 F\n0.546695 0.400400 0.463261 F\n0.453305 0.599600 0.536739 F\n",
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"structure_string": "Li6 V4 F18\n1.0\n-5.004714 -0.003429 0.004341\n2.499369 4.335924 -0.009247\n-0.012055 -0.022690 -13.881571\nLi V F\n6 4 18\ndirect\n0.666632 0.333305 0.817249 Li\n0.666629 0.333326 0.515839 Li\n0.666724 0.333348 0.015858 Li\n0.666711 0.333358 0.317210 Li\n0.333376 0.666669 0.000215 Li\n0.333304 0.666660 0.500122 Li\n0.000055 0.000018 0.151943 V\n0.000027 0.000021 0.348241 V\n0.999957 0.999982 0.651927 V\n0.999983 0.999976 0.848246 V\n0.006167 0.324159 0.579072 F\n0.982340 0.693341 0.751344 F\n0.006244 0.682008 0.079103 F\n0.710952 0.017590 0.751351 F\n0.675860 0.993825 0.079100 F\n0.675783 0.682025 0.579069 F\n0.710984 0.693397 0.251345 F\n0.982481 0.289081 0.251344 F\n0.345295 0.328147 0.415259 F\n0.318065 0.324206 0.079102 F\n0.982857 0.654733 0.415257 F\n0.306600 0.288992 0.751345 F\n0.317923 0.993778 0.579067 F\n0.345242 0.017137 0.915279 F\n0.982840 0.328075 0.915285 F\n0.671893 0.017173 0.415252 F\n0.671902 0.654723 0.915287 F\n0.306665 0.017586 0.251351 F\n",
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"structure_string": "Na4 V8 O16\n1.0\n2.888669 0.000000 0.000000\n0.000000 9.205669 0.000000\n0.000000 0.000000 10.693955\nNa V O\n4 8 16\ndirect\n0.750000 0.258328 0.846938 Na\n0.750000 0.758328 0.653061 Na\n0.250000 0.241672 0.346938 Na\n0.250000 0.741672 0.153061 Na\n0.250000 0.586648 0.896121 V\n0.750000 0.438814 0.614584 V\n0.250000 0.061186 0.114585 V\n0.750000 0.938814 0.885415 V\n0.750000 0.913352 0.396121 V\n0.250000 0.086648 0.603879 V\n0.250000 0.561186 0.385415 V\n0.750000 0.413352 0.103879 V\n0.250000 0.793405 0.852479 O\n0.250000 0.388434 0.980038 O\n0.750000 0.521135 0.782871 O\n0.750000 0.021135 0.717128 O\n0.250000 0.078577 0.929442 O\n0.750000 0.206595 0.147520 O\n0.250000 0.293405 0.647520 O\n0.750000 0.421423 0.429442 O\n0.750000 0.706595 0.352480 O\n0.750000 0.111566 0.480038 O\n0.250000 0.978865 0.282871 O\n0.250000 0.578577 0.570558 O\n0.750000 0.921423 0.070558 O\n0.250000 0.478865 0.217128 O\n0.250000 0.888434 0.519962 O\n0.750000 0.611566 0.019962 O\n",
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{
"id": "jvasp-59117",
"created_at": "2022-09-04T14:38:13.577055Z",
"updated_at": "2022-09-04T14:38:13.577080Z",
"structure_string": "Na12 B4 O12\n1.0\n0.000000 5.692641 -0.003559\n7.458093 0.000000 0.000000\n0.000000 -5.320242 -8.009287\nNa B O\n12 4 12\ndirect\n0.400275 0.220150 0.776340 Na\n0.599726 0.720150 0.723660 Na\n0.599726 0.779850 0.223660 Na\n0.400274 0.279850 0.276340 Na\n0.791868 0.473952 0.045167 Na\n0.208132 0.973952 0.454834 Na\n0.208132 0.526047 0.954834 Na\n0.791868 0.026048 0.545167 Na\n0.954175 0.849463 0.070323 Na\n0.045825 0.349463 0.429677 Na\n0.045825 0.150537 0.929678 Na\n0.954176 0.650537 0.570323 Na\n0.720152 0.339938 0.653672 B\n0.279849 0.839938 0.846329 B\n0.279849 0.660061 0.346328 B\n0.720151 0.160061 0.153672 B\n0.941023 0.146758 0.130026 O\n0.058977 0.646757 0.369974 O\n0.058977 0.853242 0.869974 O\n0.941024 0.353242 0.630026 O\n0.485267 0.266406 0.047021 O\n0.514734 0.766406 0.452979 O\n0.514734 0.733594 0.952979 O\n0.485267 0.233594 0.547022 O\n0.747364 0.082713 0.293941 O\n0.252636 0.582713 0.206059 O\n0.252636 0.917287 0.706059 O\n0.747365 0.417287 0.793942 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "B-Na-O",
"density": 2.4948884535695988,
"density_atomic": 0.08230804064741622,
"volume": 340.18547616682895,
"volume_molar": 7.316588649943819,
"formula_full": "Na12 B4 O12",
"formula_reduced": "Na3BO3",
"formula_anonymous": "AB3C3",
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},
{
"id": "jvasp-59112",
"created_at": "2022-09-04T14:38:13.656412Z",
"updated_at": "2022-09-04T14:38:13.656436Z",
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],
"chemical_system": "As-I-S",
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"volume": 766.3987504467665,
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"formula_full": "As1 S24 I3",
"formula_reduced": "As(S8I)3",
"formula_anonymous": "AB3C24",
"energy_above_hull": 2.1441307348214287,
"spacegroup": 160
}
]
}