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{
"id": "jvasp-79582",
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"structure_string": "Sb2 S2\n1.0\n2.704086 -3.034872 0.100933\n-3.168137 -2.889360 -2.016785\n-2.332104 -2.325504 -7.653739\nSb S\n2 2\ndirect\n0.750155 0.106714 0.653363 Sb\n0.249845 0.893284 0.346638 Sb\n0.250272 0.569591 0.755724 S\n0.749728 0.430407 0.244276 S\n",
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{
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"structure_string": "Ba4 Li2 Re2 N8\n1.0\n0.000000 6.554247 -0.015595\n6.030661 0.000000 0.000000\n0.000000 -2.552557 -7.079889\nBa Li Re N\n4 2 2 8\ndirect\n0.265984 0.250000 0.945752 Ba\n0.734017 0.750000 0.054249 Ba\n0.812216 0.750000 0.579257 Ba\n0.187784 0.250000 0.420743 Ba\n0.348630 0.750000 0.634776 Li\n0.651370 0.250000 0.365225 Li\n0.706187 0.250000 0.785433 Re\n0.293813 0.750000 0.214567 Re\n0.471772 0.506671 0.266397 N\n0.528228 0.006671 0.733603 N\n0.528228 0.493329 0.733603 N\n0.471772 0.993329 0.266397 N\n0.119872 0.750000 0.367538 N\n0.880129 0.250000 0.632463 N\n0.127907 0.750000 0.964434 N\n0.872094 0.250000 0.035567 N\n",
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{
"id": "jvasp-30481",
"created_at": "2022-09-04T14:37:13.167777Z",
"updated_at": "2022-09-04T14:37:13.167789Z",
"structure_string": "Ho2 H4 Cl2 O4\n1.0\n6.210321 0.000000 0.081957\n0.000000 3.585742 0.000000\n-1.855332 0.000000 6.308440\nHo H Cl O\n2 4 2 4\ndirect\n0.282219 0.249999 0.109957 Ho\n0.717782 0.750001 0.890044 Ho\n0.875273 0.249999 0.237444 H\n0.638038 0.750001 0.308990 H\n0.361961 0.249999 0.691011 H\n0.124729 0.750001 0.762557 H\n0.229258 0.750001 0.429163 Cl\n0.770742 0.249999 0.570838 Cl\n0.895683 0.249999 0.094364 O\n0.545478 0.750001 0.162083 O\n0.454524 0.249999 0.837918 O\n0.104316 0.750001 0.905637 O\n",
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"volume": 141.0254215366426,
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"formula_full": "Ho2 H4 Cl2 O4",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-34644",
"created_at": "2022-09-04T14:37:13.258552Z",
"updated_at": "2022-09-04T14:37:13.258581Z",
"structure_string": "Ba2 C2 S2 N2 Cl2\n1.0\n0.000000 5.911953 0.028487\n4.629109 0.000000 0.000000\n0.000000 -1.392384 -8.525015\nBa C S N Cl\n2 2 2 2 2\ndirect\n0.208939 0.250000 0.300030 Ba\n0.791061 0.750000 0.699970 Ba\n0.604773 0.750000 0.151138 C\n0.395228 0.250000 0.848862 C\n0.140178 0.250000 0.896853 S\n0.859823 0.750000 0.103147 S\n0.419412 0.750000 0.186103 N\n0.580588 0.250000 0.813897 N\n0.253733 0.750000 0.553592 Cl\n0.746267 0.250000 0.446408 Cl\n",
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"elements": [
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"density": 3.288900204412417,
"density_atomic": 0.04289615802185405,
"volume": 233.12111063432206,
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"formula_full": "Ba2 C2 S2 N2 Cl2",
"formula_reduced": "BaCSNCl",
"formula_anonymous": "ABCDE",
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"spacegroup": 11
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{
"id": "jvasp-11197",
"created_at": "2022-09-04T14:37:13.243461Z",
"updated_at": "2022-09-04T14:37:13.243488Z",
"structure_string": "Ba4 Si2 Te8\n1.0\n0.000000 7.586619 0.006723\n7.629289 0.000000 0.000000\n0.000000 -3.077000 -9.130588\nBa Si Te\n4 2 8\ndirect\n0.724881 0.750000 0.926702 Ba\n0.275119 0.250000 0.073299 Ba\n0.777321 0.750000 0.447892 Ba\n0.222680 0.250000 0.552109 Ba\n0.210156 0.750000 0.293896 Si\n0.789844 0.250000 0.706105 Si\n0.990911 0.008430 0.231954 Te\n0.009089 0.508430 0.768047 Te\n0.622314 0.250000 0.431255 Te\n0.377686 0.750000 0.568745 Te\n0.595207 0.250000 0.877853 Te\n0.404793 0.750000 0.122148 Te\n0.990911 0.491570 0.231954 Te\n0.009089 0.991570 0.768047 Te\n",
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],
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"formula_full": "Ba4 Si2 Te8",
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"formula_anonymous": "AB2C4",
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{
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"created_at": "2022-09-04T14:37:13.390568Z",
"updated_at": "2022-09-04T14:37:13.390593Z",
"structure_string": "Li6 V4 O8 F4\n1.0\n0.000000 5.065553 0.103924\n5.753232 0.000000 0.000000\n0.000000 -0.195090 -7.244414\nLi V O F\n6 4 8 4\ndirect\n0.310600 0.998309 0.373625 Li\n0.689399 0.001690 0.626375 Li\n0.848956 0.750000 0.362310 Li\n0.310600 0.501690 0.373625 Li\n0.689399 0.498310 0.626375 Li\n0.151044 0.250000 0.637690 Li\n0.000000 0.000000 0.000000 V\n0.488080 0.750000 0.988064 V\n0.000000 0.500000 0.000000 V\n0.511919 0.250000 0.011936 V\n0.185999 0.250000 0.147336 O\n0.826451 0.250000 0.849032 O\n0.675187 0.507578 0.143262 O\n0.324812 0.492422 0.856738 O\n0.324812 0.007578 0.856738 O\n0.814000 0.750000 0.852664 O\n0.675187 0.992421 0.143262 O\n0.173548 0.750000 0.150968 O\n-0.000000 0.500000 0.500000 F\n-0.000000 0.000000 0.500000 F\n0.524337 0.750000 0.484654 F\n0.475662 0.250000 0.515346 F\n",
"nsites": 22,
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"elements": [
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"density": 3.536559314913501,
"density_atomic": 0.1042607095553705,
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"formula_full": "Li6 V4 O8 F4",
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{
"id": "jvasp-49667",
"created_at": "2022-09-04T14:37:13.501053Z",
"updated_at": "2022-09-04T14:37:13.501085Z",
"structure_string": "Mg4 Ti2 Sb2 O12\n1.0\n0.000000 5.240597 -0.004917\n7.744675 0.000000 0.000000\n0.000000 -0.128570 -5.392259\nMg Ti Sb O\n4 2 2 12\ndirect\n0.491179 0.750000 0.440024 Mg\n0.508821 0.250000 0.559976 Mg\n0.993788 0.750000 0.962771 Mg\n0.006212 0.250000 0.037230 Mg\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.339845 0.570407 0.683484 O\n0.628650 0.750000 0.075342 O\n0.660156 0.070407 0.316517 O\n0.134238 0.250000 0.418033 O\n0.185017 0.928696 0.172060 O\n0.814984 0.071303 0.827941 O\n0.185017 0.571303 0.172060 O\n0.339845 0.929592 0.683484 O\n0.865762 0.750000 0.581967 O\n0.660156 0.429592 0.316517 O\n0.814984 0.428697 0.827941 O\n0.371350 0.250000 0.924659 O\n",
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"formula_full": "Mg4 Ti2 Sb2 O12",
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{
"id": "jvasp-34547",
"created_at": "2022-09-04T14:37:13.612063Z",
"updated_at": "2022-09-04T14:37:13.612095Z",
"structure_string": "Sr4 Li2 Si2 O8 F2\n1.0\n0.000000 6.576125 0.015723\n5.429618 0.000000 0.000000\n0.000000 -2.657561 -6.452864\nSr Li Si O F\n4 2 2 8 2\ndirect\n0.839351 0.250000 0.627315 Sr\n0.635469 0.750000 0.900093 Sr\n0.160650 0.750000 0.372685 Sr\n0.364532 0.250000 0.099906 Sr\n0.851862 0.250000 0.119606 Li\n0.148139 0.750000 0.880394 Li\n0.655186 0.750000 0.335166 Si\n0.344815 0.250000 0.664834 Si\n0.221497 0.494063 0.710678 O\n0.778504 0.994063 0.289322 O\n0.221497 0.005937 0.710678 O\n0.596820 0.250000 0.845592 O\n0.778504 0.505937 0.289322 O\n0.403181 0.750000 0.154407 O\n0.341776 0.250000 0.430232 O\n0.658225 0.750000 0.569767 O\n0.000000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 18,
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"elements": [
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"density": 4.2312787350604415,
"density_atomic": 0.07820031637621609,
"volume": 230.17809689417746,
"volume_molar": 7.700916107586974,
"formula_full": "Sr4 Li2 Si2 O8 F2",
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"spacegroup": 11
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{
"id": "jvasp-34459",
"created_at": "2022-09-04T14:37:13.741797Z",
"updated_at": "2022-09-04T14:37:13.741823Z",
"structure_string": "Ba4 Zn4 Cl2 F14\n1.0\n0.000000 7.706369 0.018865\n5.854690 0.000000 0.000000\n0.000000 -2.598905 -8.622901\nBa Zn Cl F\n4 4 2 14\ndirect\n0.331888 0.750000 0.588946 Ba\n0.702284 0.250000 0.926423 Ba\n0.297715 0.750000 0.073577 Ba\n0.668111 0.250000 0.411054 Ba\n0.185923 0.250000 0.828327 Zn\n0.826518 0.750000 0.732452 Zn\n0.814076 0.750000 0.171672 Zn\n0.173481 0.250000 0.267547 Zn\n0.117905 0.250000 0.530320 Cl\n0.882094 0.750000 0.469679 Cl\n0.373858 0.006230 0.840883 F\n0.626141 0.506230 0.159116 F\n0.638261 0.000656 0.653547 F\n0.638261 0.499344 0.653547 F\n0.373858 0.493770 0.840883 F\n0.361738 -0.000656 0.346452 F\n0.361738 0.500656 0.346452 F\n0.740990 0.750000 0.930606 F\n0.006344 0.501842 0.832212 F\n0.259009 0.250000 0.069393 F\n0.626141 0.993770 0.159116 F\n0.006344 0.998158 0.832212 F\n0.993655 0.001842 0.167788 F\n0.993655 0.498158 0.167788 F\n",
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],
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"density_atomic": 0.061734037527033415,
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"formula_full": "Ba4 Zn4 Cl2 F14",
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{
"id": "jvasp-10177",
"created_at": "2022-09-04T14:37:14.635875Z",
"updated_at": "2022-09-04T14:37:14.635905Z",
"structure_string": "Sb2 As2 O8\n1.0\n0.000000 4.763498 -0.054276\n7.078416 0.000000 0.000000\n0.000000 -0.540156 -5.339281\nSb As O\n2 2 8\ndirect\n0.186854 0.750000 0.668433 Sb\n0.813146 0.250000 0.331568 Sb\n0.706123 0.750000 0.111733 As\n0.293876 0.250000 0.888268 As\n0.816250 0.561516 0.291972 O\n0.183750 0.061516 0.708029 O\n0.183750 0.438485 0.708029 O\n0.816250 0.938485 0.291972 O\n0.799922 0.750000 0.804366 O\n0.200078 0.250000 0.195635 O\n0.342194 0.750000 0.046138 O\n0.657805 0.250000 0.953863 O\n",
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},
{
"id": "jvasp-11555",
"created_at": "2022-09-04T14:37:15.945076Z",
"updated_at": "2022-09-04T14:37:15.945091Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.310516 -0.003226 -0.001142\n0.008041 7.961730 0.039702\n0.005377 2.725226 7.545277\nCa Mn O\n4 4 8\ndirect\n0.750009 0.199975 0.928816 Ca\n0.249993 0.800025 0.071184 Ca\n0.249996 0.065361 0.313089 Ca\n0.750006 0.934639 0.686912 Ca\n0.250026 0.563949 0.810975 Mn\n0.249894 0.317880 0.557236 Mn\n0.750107 0.682120 0.442764 Mn\n0.749976 0.436051 0.189026 Mn\n0.249854 0.550791 0.322555 O\n0.250038 0.799896 0.564689 O\n0.749963 0.200104 0.435311 O\n0.750148 0.449209 0.677445 O\n0.750005 0.673006 0.939857 O\n0.250009 0.068508 0.806234 O\n0.249997 0.326994 0.060144 O\n0.749993 0.931492 0.193767 O\n",
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],
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"volume": 198.51617596757347,
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"formula_full": "Ca4 Mn4 O8",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-28444",
"created_at": "2022-09-04T14:37:15.347846Z",
"updated_at": "2022-09-04T14:37:15.347880Z",
"structure_string": "Hf2 Te6\n1.0\n0.000000 -3.921586 0.000000\n-5.910322 0.000000 0.818210\n-0.019091 0.000000 -10.221509\nHf Te\n2 6\ndirect\n0.750001 0.711799 0.832958 Hf\n0.250000 0.288200 0.167043 Hf\n0.750001 0.569020 0.329416 Te\n0.250000 0.430980 0.670584 Te\n0.750001 0.237016 0.948207 Te\n0.250000 0.762983 0.051793 Te\n0.750001 0.088021 0.334129 Te\n0.250000 0.911979 0.665871 Te\n",
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"formula_full": "Hf2 Te6",
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}
]
}