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{
"id": "jvasp-46834",
"created_at": "2022-09-04T14:38:18.221548Z",
"updated_at": "2022-09-04T14:38:18.221563Z",
"structure_string": "Mg3 Mn4 O7\n1.0\n-3.079480 -0.000015 -0.000729\n-0.000066 -4.306985 -0.000100\n1.537126 2.153335 10.847669\nMg Mn O\n3 4 7\ndirect\n0.712556 0.716439 0.429219 Mg\n0.570919 0.574751 0.145808 Mg\n0.854096 0.858184 0.712631 Mg\n0.997980 0.001907 0.000108 Mn\n0.141339 0.145155 0.286646 Mn\n0.283746 0.287743 0.571793 Mn\n0.426972 0.431034 0.858332 Mn\n0.142812 0.646649 0.289628 O\n0.282262 0.786256 0.568810 O\n0.420417 0.924495 0.845256 O\n0.004567 0.508443 0.013184 O\n0.712559 0.216449 0.429219 O\n0.571164 0.074979 0.146282 O\n0.853850 0.357940 0.712157 O\n",
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{
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"structure_string": "Fe4 Rh2 S8\n1.0\n5.845327 -0.031443 3.311951\n1.915477 5.417787 3.317703\n-0.054430 -0.031443 6.718178\nFe Rh S\n4 2 8\ndirect\n0.001389 0.998612 0.001387 Fe\n0.248612 0.251389 0.248611 Fe\n0.625000 0.125001 0.625000 Fe\n0.625000 0.625001 0.624999 Fe\n0.125000 0.625001 0.624999 Rh\n0.625000 0.625001 0.124999 Rh\n0.384845 0.365341 0.384845 S\n0.392091 0.373453 0.861004 S\n0.384846 0.864970 0.384844 S\n0.861005 0.373453 0.392090 S\n0.388996 0.876549 0.857908 S\n0.857910 0.876549 0.388994 S\n0.865155 0.385032 0.865154 S\n0.865155 0.884661 0.865154 S\n",
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{
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"created_at": "2022-09-04T14:38:13.714827Z",
"updated_at": "2022-09-04T14:38:13.714855Z",
"structure_string": "Ba1 Ca1 Bi4 O8\n1.0\n3.187501 -5.520915 -0.000000\n3.187501 5.520915 -0.000000\n0.000000 -0.000000 7.583400\nBa Ca Bi O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.723121 Bi\n0.666667 0.333333 0.723121 Bi\n0.333333 0.666667 0.276879 Bi\n0.666667 0.333333 0.276879 Bi\n0.287108 0.287108 0.708490 O\n0.712891 -0.000000 0.708490 O\n-0.000000 0.712891 0.708490 O\n0.712890 0.712890 0.291510 O\n-0.000000 0.287109 0.291510 O\n0.287109 -0.000000 0.291510 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05245328418951459,
"volume": 266.9041646547386,
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"formula_full": "Ba1 Ca1 Bi4 O8",
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"spacegroup": 162
},
{
"id": "jvasp-119316",
"created_at": "2022-09-04T14:38:30.342863Z",
"updated_at": "2022-09-04T14:38:30.342900Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.073329 0.031575 3.295366\n1.461346 4.846530 2.687996\n0.007138 0.031575 6.049632\nMn Cu O\n4 2 8\ndirect\n0.021527 0.978474 0.021526 Mn\n0.228474 0.271527 0.228474 Mn\n0.125001 0.625001 0.625000 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.125001 0.625000 Cu\n0.625001 0.625001 0.625000 Cu\n0.364542 0.406855 0.364541 O\n0.358094 0.407930 0.826048 O\n0.364542 0.864065 0.364541 O\n0.423952 0.842073 0.891906 O\n0.826049 0.407930 0.358094 O\n0.891907 0.842073 0.423951 O\n0.885459 0.385938 0.885458 O\n0.885460 0.843148 0.885458 O\n",
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{
"id": "jvasp-9295",
"created_at": "2022-09-04T14:38:13.688951Z",
"updated_at": "2022-09-04T14:38:13.688971Z",
"structure_string": "Ba1 Ca1 Cu4 O8\n1.0\n2.689507 -4.658362 -0.000000\n2.689507 4.658362 -0.000000\n0.000000 0.000000 7.707025\nBa Ca Cu O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333334 0.666668 0.757751 Cu\n0.666668 0.333334 0.757751 Cu\n0.333334 0.666668 0.242249 Cu\n0.666668 0.333334 0.242249 Cu\n0.327295 0.327295 0.701874 O\n0.672706 0.000001 0.701874 O\n0.000001 0.672706 0.701874 O\n0.672707 0.672707 0.298127 O\n0.000000 0.327294 0.298127 O\n0.327294 0.000000 0.298127 O\n0.333334 0.666668 0.000000 O\n0.666668 0.333334 0.000000 O\n",
"nsites": 14,
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"density_atomic": 0.0724945500854688,
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"formula_full": "Ba1 Ca1 Cu4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-58569",
"created_at": "2022-09-04T14:38:19.700127Z",
"updated_at": "2022-09-04T14:38:19.700145Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n2.930794 -0.000000 0.000000\n-1.465397 4.818896 -0.000000\n0.000000 0.000000 9.309096\nMg Cu O\n2 4 8\ndirect\n0.392616 0.785234 0.750000 Mg\n0.607383 0.214766 0.250000 Mg\n0.867022 0.734048 0.070762 Cu\n0.132976 0.265953 0.929239 Cu\n0.867022 0.734048 0.429239 Cu\n0.132976 0.265953 0.570762 Cu\n0.219338 0.438678 0.385589 O\n0.780660 0.561323 0.614411 O\n0.780660 0.561323 0.885590 O\n0.219338 0.438678 0.114411 O\n0.958521 0.917047 0.250000 O\n0.041477 0.082954 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
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"density_atomic": 0.10648481466223916,
"volume": 131.47414534557643,
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"formula_full": "Mg2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-42936",
"created_at": "2022-09-04T14:38:06.424899Z",
"updated_at": "2022-09-04T14:38:06.424926Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.635863 0.017271 -0.033676\n2.832890 4.906708 -0.000000\n-0.038777 -3.248750 4.742495\nLi Mn Co O\n2 1 3 8\ndirect\n0.499999 -0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.238485 0.023185 0.786133 O\n0.238485 0.524462 0.786133 O\n0.272305 0.464048 0.200399 O\n0.729891 0.031368 0.792627 O\n0.270108 0.968632 0.207374 O\n0.727694 0.535953 0.799602 O\n0.761514 0.475538 0.213868 O\n0.761514 0.976815 0.213868 O\n",
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{
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"created_at": "2022-09-04T14:38:13.656957Z",
"updated_at": "2022-09-04T14:38:13.656980Z",
"structure_string": "Li2 Ti1 V3 O8\n1.0\n5.905459 0.042153 0.029807\n2.989236 5.093202 0.029807\n2.989236 1.725836 4.791981\nLi Ti V O\n2 1 3 8\ndirect\n0.125842 0.125842 0.125842 Li\n0.874159 0.874157 0.874159 Li\n0.500001 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.499999 0.000001 V\n0.260900 0.260900 0.260900 O\n0.260883 0.260883 0.718848 O\n0.260883 0.718847 0.260883 O\n0.718848 0.260882 0.260883 O\n0.281153 0.739118 0.739118 O\n0.739118 0.281152 0.739118 O\n0.739119 0.739117 0.281153 O\n0.739101 0.739100 0.739101 O\n",
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"formula_full": "Li2 Ti1 V3 O8",
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{
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"updated_at": "2022-09-04T14:38:13.595439Z",
"structure_string": "Mg2 In4 S8\n1.0\n6.648516 -0.000000 3.838522\n2.216172 6.268281 3.838522\n-0.000000 0.000000 7.677045\nMg In S\n2 4 8\ndirect\n0.875000 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.500000 0.500000 0.499999 In\n0.500000 0.000000 0.499999 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.256595 0.256595 0.730213 S\n0.743405 0.743405 0.743404 S\n0.743405 0.743405 0.269785 S\n0.256595 0.730214 0.256595 S\n0.256595 0.256595 0.256595 S\n0.269786 0.743405 0.743404 S\n0.743405 0.269786 0.743404 S\n0.730214 0.256595 0.256595 S\n",
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{
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"updated_at": "2022-09-04T14:38:13.591556Z",
"structure_string": "Rb1 Sc5 Te8\n1.0\n4.080435 0.000000 -0.792757\n-0.482663 9.928109 -2.484337\n-0.003080 0.017489 10.881824\nRb Sc Te\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.205149 0.845367 0.410295 Sc\n0.500001 0.500000 -0.000000 Sc\n0.844196 0.522567 0.688388 Sc\n0.155806 0.477434 0.311611 Sc\n0.794853 0.154633 0.589704 Sc\n0.925428 0.333013 0.850853 Te\n0.074574 0.666987 0.149146 Te\n0.584756 0.313462 0.169508 Te\n0.415246 0.686538 0.830491 Te\n0.663675 0.999237 0.327346 Te\n0.336327 0.000763 0.672653 Te\n0.737997 0.659313 0.475991 Te\n0.262005 0.340687 0.524008 Te\n",
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{
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"created_at": "2022-09-04T14:38:06.502832Z",
"updated_at": "2022-09-04T14:38:06.502850Z",
"structure_string": "Al2 Cr4 O8\n1.0\n5.797796 0.264505 -0.000000\n-0.264537 5.797794 0.000000\n-2.766629 -3.031150 4.103936\nAl Cr O\n2 4 8\ndirect\n0.125000 0.875000 0.250000 Al\n0.875001 0.125001 0.750001 Al\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.251609 0.748367 -0.003242 O\n0.251633 0.748391 0.503243 O\n0.251609 0.254851 0.503243 O\n0.745149 0.748391 -0.003242 O\n0.254851 0.251609 0.003242 O\n0.748391 0.745149 0.496758 O\n0.748368 0.251610 0.496758 O\n0.748391 0.251633 0.003242 O\n",
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{
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"created_at": "2022-09-04T14:38:13.567008Z",
"updated_at": "2022-09-04T14:38:13.567029Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.162542 -0.000000 -0.000000\n-1.581272 5.618583 0.000000\n0.000000 0.000000 10.666518\nMg Sb O\n2 4 8\ndirect\n0.388074 0.776149 0.750000 Mg\n0.611925 0.223851 0.250000 Mg\n0.868415 0.736831 0.078681 Sb\n0.131585 0.263169 0.921320 Sb\n0.868415 0.736831 0.421320 Sb\n0.131585 0.263169 0.578681 Sb\n0.209942 0.419884 0.380473 O\n0.790058 0.580116 0.619528 O\n0.790058 0.580116 0.880473 O\n0.209942 0.419884 0.119527 O\n0.991101 0.982202 0.250000 O\n0.008899 0.017797 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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}
]
}