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{
"id": "jvasp-43815",
"created_at": "2022-09-04T14:36:11.300804Z",
"updated_at": "2022-09-04T14:36:11.300833Z",
"structure_string": "Fe4 O4 F6\n1.0\n-4.919698 -0.007216 0.002965\n2.452981 4.745094 0.044081\n-0.000598 -2.272145 -6.439188\nFe O F\n4 4 6\ndirect\n0.313705 0.102287 0.120309 Fe\n0.711878 0.903435 0.386150 Fe\n0.289538 0.102284 0.620307 Fe\n0.692500 0.903423 0.886148 Fe\n0.546322 0.915334 0.145941 O\n0.869957 0.915327 0.645942 O\n0.123450 0.084491 0.357350 O\n0.461994 0.084485 0.857349 O\n0.051775 0.262134 0.035603 F\n0.711338 0.262144 0.535608 F\n0.648067 0.519570 0.253783 F\n0.372428 0.519553 0.753785 F\n0.307923 0.732033 0.450774 F\n0.925044 0.732023 0.950774 F\n",
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{
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"structure_string": "Li4 Fe2 O2 F6\n1.0\n-0.000000 4.162241 4.162241\n-4.233815 4.173405 -0.011166\n0.058800 -4.125706 4.125706\nLi Fe O F\n4 2 2 6\ndirect\n0.378300 0.743399 0.844585 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.499999 -0.000001 Li\n0.621701 0.256599 0.155414 Li\n0.000000 -0.000000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.753284 0.993430 0.297852 O\n0.246717 0.006568 0.702147 O\n0.756400 0.987200 0.751296 F\n0.227432 0.518489 0.262480 F\n0.754079 0.518489 0.262480 F\n0.245921 0.481509 0.737519 F\n0.772568 0.481509 0.737519 F\n0.243601 0.012799 0.248704 F\n",
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"density_atomic": 0.09696394920175286,
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"formula_full": "Li4 Fe2 O2 F6",
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{
"id": "jvasp-86542",
"created_at": "2022-09-04T14:36:11.533041Z",
"updated_at": "2022-09-04T14:36:11.533058Z",
"structure_string": "Bi4 Pd2 O8\n1.0\n5.011678 -0.000019 2.428398\n2.505837 6.402596 1.214152\n-0.286086 -0.000051 6.976015\nBi Pd O\n4 2 8\ndirect\n0.653572 0.500000 0.160106 Bi\n0.813676 0.839893 0.500001 Bi\n0.153571 0.160107 0.500000 Bi\n0.313676 0.500002 0.839892 Bi\n0.671671 -0.000001 -0.000002 Pd\n0.171671 -0.000002 -0.000001 Pd\n0.553025 0.907278 0.302163 O\n0.960304 0.092724 0.302163 O\n0.053024 0.302164 0.907277 O\n0.762465 0.092724 0.697836 O\n0.355188 0.907277 0.697838 O\n0.855188 0.697839 0.907276 O\n0.460304 0.302163 0.092724 O\n0.262465 0.697837 0.092724 O\n",
"nsites": 14,
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"spacegroup": 108
},
{
"id": "jvasp-13022",
"created_at": "2022-09-04T14:36:38.141368Z",
"updated_at": "2022-09-04T14:36:38.141387Z",
"structure_string": "Cd6 P2 Cl6\n1.0\n3.860056 -6.685813 0.000000\n3.860056 6.685813 0.000000\n0.000000 -0.000000 7.182111\nCd P Cl\n6 2 6\ndirect\n0.666667 0.333334 0.491402 Cd\n0.333334 0.666667 0.508598 Cd\n0.500000 0.000000 0.000000 Cd\n0.500001 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333334 0.146941 P\n0.333334 0.666667 0.853059 P\n0.830568 0.169577 0.696923 Cl\n0.339008 0.169433 0.696923 Cl\n0.169433 0.830424 0.303077 Cl\n0.660993 0.830568 0.303077 Cl\n0.169577 0.339008 0.303077 Cl\n0.830424 0.660993 0.696923 Cl\n",
"nsites": 14,
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],
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"density": 4.2515330195048415,
"density_atomic": 0.03776574848791085,
"volume": 370.7062764685181,
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"formula_full": "Cd6 P2 Cl6",
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"spacegroup": 164
},
{
"id": "jvasp-43110",
"created_at": "2022-09-04T14:36:11.778356Z",
"updated_at": "2022-09-04T14:36:11.778380Z",
"structure_string": "Li2 Mn3 Co1 O8\n1.0\n5.772030 0.016363 0.011571\n2.900186 4.990544 0.011571\n2.900186 1.674422 4.701272\nLi Mn Co O\n2 3 1 8\ndirect\n0.118754 0.118754 0.118754 Li\n0.498395 0.498393 0.498394 Li\n0.005433 0.499082 0.499082 Mn\n0.499083 0.005431 0.499082 Mn\n0.499083 0.499082 0.005432 Mn\n0.880683 0.880680 0.880681 Co\n0.261301 0.261300 0.261300 O\n0.251632 0.251630 0.712125 O\n0.251632 0.712124 0.251631 O\n0.712126 0.251630 0.251631 O\n0.283782 0.747870 0.747870 O\n0.747872 0.283780 0.747870 O\n0.747872 0.747869 0.283780 O\n0.742366 0.742363 0.742363 O\n",
"nsites": 14,
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],
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"volume": 134.9771507949261,
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"formula_full": "Li2 Mn3 Co1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-46857",
"created_at": "2022-09-04T14:36:09.354848Z",
"updated_at": "2022-09-04T14:36:09.354874Z",
"structure_string": "Li2 Co3 Sn1 O8\n1.0\n-2.871284 1.657738 4.688789\n-0.000000 3.315474 -4.688789\n-3.084577 -1.780881 -4.775865\nLi Co Sn O\n2 3 1 8\ndirect\n0.882567 0.117434 0.647700 Li\n0.117433 0.882566 0.352300 Li\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000001 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Sn\n0.749675 0.714962 0.784387 O\n0.749675 0.250325 0.784387 O\n0.267654 0.732346 0.802962 O\n0.285039 0.250325 0.784387 O\n0.714961 0.749675 0.215612 O\n0.732346 0.267654 0.197038 O\n0.250325 0.749675 0.215613 O\n0.250325 0.285038 0.215613 O\n",
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"density": 5.1376545003665495,
"density_atomic": 0.0990325988550516,
"volume": 141.36759170069854,
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"formula_full": "Li2 Co3 Sn1 O8",
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{
"id": "jvasp-58494",
"created_at": "2022-09-04T14:36:44.611093Z",
"updated_at": "2022-09-04T14:36:44.611114Z",
"structure_string": "Al2 Ni4 O8\n1.0\n5.020736 0.041333 2.830631\n1.672769 4.734062 2.830631\n0.057935 0.041333 5.763411\nAl Ni O\n2 4 8\ndirect\n0.625002 0.625001 0.625002 Al\n0.374998 0.374998 0.374998 Al\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500001 -0.000000 -0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n0.239864 0.753381 0.753383 O\n0.246616 0.246616 0.760136 O\n0.246617 0.760135 0.246617 O\n0.246601 0.246600 0.246601 O\n0.753383 0.753381 0.239864 O\n0.760137 0.246616 0.246616 O\n0.753383 0.239863 0.753382 O\n0.753400 0.753398 0.753399 O\n",
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{
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"created_at": "2022-09-04T14:36:33.891055Z",
"updated_at": "2022-09-04T14:36:33.891070Z",
"structure_string": "Sr4 Ge2 Se8\n1.0\n6.470753 0.012054 0.000000\n-2.179577 6.092638 0.000000\n0.000000 -0.000000 10.340679\nSr Ge Se\n4 2 8\ndirect\n0.747196 0.362456 0.250000 Sr\n0.362456 0.747197 0.750000 Sr\n0.001525 0.001525 0.500000 Sr\n0.001525 0.001525 0.000000 Sr\n0.759984 0.312354 0.750000 Ge\n0.312353 0.759984 0.250000 Ge\n0.264307 0.114348 0.250000 Se\n0.114348 0.264308 0.750000 Se\n0.702065 0.835747 0.250000 Se\n0.835747 0.702066 0.750000 Se\n0.137314 0.571830 0.441324 Se\n0.571830 0.137314 0.558676 Se\n0.137314 0.571830 0.058676 Se\n0.571830 0.137314 0.941324 Se\n",
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{
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"created_at": "2022-09-04T14:36:33.651699Z",
"updated_at": "2022-09-04T14:36:33.651739Z",
"structure_string": "V4 S10\n1.0\n4.168906 0.088619 -0.000042\n0.112922 5.909132 0.000563\n0.000100 -0.000751 13.875304\nV S\n4 10\ndirect\n0.038418 0.075032 0.145285 V\n0.416575 0.912706 0.345489 V\n0.498757 0.924982 0.645282 V\n0.120575 0.087288 0.845491 V\n0.536779 0.908773 0.179699 S\n-0.060896 0.082554 0.327417 S\n0.000384 0.091211 0.679697 S\n0.598026 0.917448 0.827417 S\n0.162500 0.420626 0.874416 S\n0.486493 0.584961 0.628841 S\n0.374590 0.579369 0.374425 S\n0.506519 0.057771 0.498850 S\n0.030609 0.942231 -0.001145 S\n0.050662 0.415048 0.128833 S\n",
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{
"id": "jvasp-12562",
"created_at": "2022-09-04T14:36:44.401080Z",
"updated_at": "2022-09-04T14:36:44.401097Z",
"structure_string": "Be2 Al2 H10\n1.0\n0.000000 4.668372 0.095578\n4.317052 0.000000 0.000000\n0.000000 -0.191792 -6.248914\nBe Al H\n2 2 10\ndirect\n-0.002693 0.230334 0.381185 Be\n0.002694 0.730334 0.618814 Be\n0.244215 0.990123 0.001025 Al\n0.755785 0.490123 -0.001026 Al\n0.124943 0.466218 0.516543 H\n0.875057 -0.033781 0.483456 H\n0.748180 0.338969 0.255942 H\n0.251820 0.838968 0.744057 H\n0.237901 0.144290 0.256934 H\n0.762099 0.644290 0.743065 H\n0.056688 0.681564 0.088779 H\n0.943312 0.181564 0.911220 H\n0.552841 0.796501 0.080504 H\n0.447159 0.296501 0.919496 H\n",
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{
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"created_at": "2022-09-04T14:36:39.226868Z",
"updated_at": "2022-09-04T14:36:39.226888Z",
"structure_string": "K4 Yb4 O6\n1.0\n0.000000 6.508832 -0.077426\n6.821851 0.000000 0.000000\n0.000000 -2.907668 -5.874435\nYb K O\n4 4 6\ndirect\n0.330005 0.623862 0.560142 Yb\n0.669996 0.123862 0.939860 Yb\n0.330005 0.876138 0.060141 Yb\n0.669996 0.376138 0.439860 Yb\n0.191126 0.343816 0.922310 K\n0.191126 0.156184 0.422309 K\n0.808875 0.843816 0.577692 K\n0.808875 0.656184 0.077692 K\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.406853 0.899495 0.758285 O\n0.593147 0.399495 0.741717 O\n0.406853 0.600505 0.258284 O\n0.593147 0.100505 0.241717 O\n",
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"formula_full": "K4 Yb4 O6",
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},
{
"id": "jvasp-12631",
"created_at": "2022-09-04T14:36:38.397225Z",
"updated_at": "2022-09-04T14:36:38.397246Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.180380 -0.000000 2.990894\n1.726793 4.884109 2.990894\n-0.000000 -0.000000 5.981787\nCd Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.874999 Cd\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000001 Fe\n0.500000 0.500000 0.500000 Fe\n0.728966 0.728967 0.728966 O\n0.271033 0.271034 0.686898 O\n0.271033 0.686898 0.271033 O\n0.686898 0.271034 0.271033 O\n0.728966 0.313102 0.728966 O\n0.313101 0.728967 0.728966 O\n0.271033 0.271034 0.271033 O\n0.728966 0.728967 0.313101 O\n",
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}
]
}