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{
"id": "jvasp-49155",
"created_at": "2022-09-04T14:38:30.700049Z",
"updated_at": "2022-09-04T14:38:30.700062Z",
"structure_string": "Cd4 Ge4 O12\n1.0\n5.297246 0.000000 0.000000\n-0.000000 5.348195 0.000000\n0.000000 0.000000 7.561181\nCd Ge O\n4 4 12\ndirect\n0.008058 0.964862 0.750000 Cd\n0.508058 0.535139 0.250000 Cd\n0.491943 0.464862 0.750000 Cd\n0.991943 0.035139 0.250000 Cd\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.591037 0.029604 0.750000 O\n0.091036 0.470396 0.250000 O\n0.704923 0.290359 0.048156 O\n0.204923 0.209642 0.951844 O\n0.795078 0.790359 0.451844 O\n0.204923 0.209642 0.548155 O\n0.295078 0.709642 0.951844 O\n0.795078 0.790359 0.048156 O\n0.408964 0.970397 0.250000 O\n0.704923 0.290359 0.451844 O\n0.295078 0.709642 0.548155 O\n0.908965 0.529605 0.750000 O\n",
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{
"id": "jvasp-20511",
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"updated_at": "2022-09-04T14:38:30.706153Z",
"structure_string": "Tb4 Si4\n1.0\n3.856279 0.000000 0.000000\n0.000000 5.727966 0.000000\n0.000000 0.000000 7.967697\nTb Si\n4 4\ndirect\n0.250000 0.385568 0.679223 Tb\n0.750000 0.614432 0.320777 Tb\n0.750000 0.885569 0.820778 Tb\n0.250000 0.114432 0.179223 Tb\n0.250000 0.869833 0.538364 Si\n0.750000 0.130168 0.461636 Si\n0.750000 0.369832 0.961636 Si\n0.250000 0.630168 0.038364 Si\n",
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"formula_full": "Tb4 Si4",
"formula_reduced": "TbSi",
"formula_anonymous": "AB",
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"spacegroup": 62
},
{
"id": "jvasp-42526",
"created_at": "2022-09-04T14:38:30.706142Z",
"updated_at": "2022-09-04T14:38:30.706168Z",
"structure_string": "Na12 Mn4 O12\n1.0\n0.000000 5.777126 0.034066\n12.391761 0.000000 0.000000\n0.000000 -3.278803 -5.360747\nNa Mn O\n12 4 12\ndirect\n0.427805 0.777237 0.138151 Na\n0.467307 0.515138 0.245592 Na\n0.532693 0.015138 0.254407 Na\n0.572196 0.277237 0.361848 Na\n0.948416 0.399415 0.289965 Na\n0.051585 0.899415 0.210035 Na\n0.948416 0.100585 0.789965 Na\n0.051585 0.600585 0.710035 Na\n0.427805 0.722763 0.638151 Na\n0.467308 0.984862 0.745593 Na\n0.532694 0.484862 0.754407 Na\n0.572196 0.222763 0.861849 Na\n0.098630 0.339870 0.828381 Mn\n0.901371 0.839870 0.671619 Mn\n0.098630 0.160130 0.328380 Mn\n0.901371 0.660130 0.171619 Mn\n0.531145 0.629860 0.990905 O\n0.814708 0.066797 0.119253 O\n0.059529 0.264121 0.072937 O\n0.531144 0.870140 0.490905 O\n0.940472 0.764121 0.427063 O\n0.814709 0.433203 0.619253 O\n0.185292 0.566797 0.380747 O\n0.059529 0.235879 0.572937 O\n0.468857 0.129860 0.509095 O\n0.940472 0.735879 0.927063 O\n0.185293 0.933203 0.880747 O\n0.468856 0.370140 0.009095 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"O"
],
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"density": 2.9860562007768485,
"density_atomic": 0.07322460110936779,
"volume": 382.385148922551,
"volume_molar": 8.224204254804159,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-119337",
"created_at": "2022-09-04T14:38:30.709155Z",
"updated_at": "2022-09-04T14:38:30.709176Z",
"structure_string": "Mn2 C4 O12\n1.0\n3.970384 0.000129 -2.292399\n1.324050 10.029223 2.294085\n0.000041 0.000519 4.584643\nMn C O\n2 4 12\ndirect\n0.749991 0.749998 0.500012 Mn\n0.250008 0.250001 0.499989 Mn\n0.880724 0.357735 0.761411 C\n0.380709 0.857730 0.761436 C\n0.619289 0.142269 0.238563 C\n0.119277 0.642265 0.238590 C\n0.855354 0.640291 0.943126 O\n0.355371 0.140297 0.943102 O\n0.087737 0.640293 0.504485 O\n0.587751 0.140298 0.504460 O\n0.412247 0.859702 0.495540 O\n0.144646 0.359708 0.056876 O\n0.644627 0.859702 0.056897 O\n0.583291 0.359700 0.727901 O\n0.416705 0.640299 0.272099 O\n0.916724 0.140304 0.272076 O\n0.912261 0.359707 0.495513 O\n0.083278 0.859696 0.727924 O\n",
"nsites": 18,
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"elements": [
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"volume": 182.55372937529586,
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"formula_full": "Mn2 C4 O12",
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{
"id": "jvasp-17641",
"created_at": "2022-09-04T14:38:30.709860Z",
"updated_at": "2022-09-04T14:38:30.709892Z",
"structure_string": "Ca2 Mn2 Ge2\n1.0\n4.013169 0.000000 0.000000\n0.000000 4.013169 -0.000000\n0.000000 0.000000 7.418910\nCa Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.332088 Ca\n0.500000 0.000000 0.667912 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.798241 Ge\n0.500000 0.000000 0.201759 Ge\n",
"nsites": 6,
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],
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"volume": 119.48544361269207,
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"formula_full": "Ca2 Mn2 Ge2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-54960",
"created_at": "2022-09-04T14:38:30.717992Z",
"updated_at": "2022-09-04T14:38:30.718007Z",
"structure_string": "Dy6 Se8\n1.0\n7.073229 0.000000 -2.500764\n-3.536615 6.125596 -2.500764\n-0.000000 -0.000000 7.502292\nDy Se\n6 8\ndirect\n0.125001 0.750000 0.875001 Dy\n0.625001 0.375000 0.250001 Dy\n0.375000 0.250000 0.625000 Dy\n0.750001 0.875001 0.125001 Dy\n0.250001 0.625000 0.375001 Dy\n0.875000 0.125000 0.750000 Dy\n0.642491 0.642491 0.642491 Se\n0.000001 0.857510 0.500001 Se\n0.857510 0.500000 0.000001 Se\n0.000000 0.357510 0.500000 Se\n0.500000 -0.000000 0.857510 Se\n0.500000 -0.000000 0.357510 Se\n0.357510 0.500000 0.000001 Se\n0.142491 0.142490 0.142491 Se\n",
"nsites": 14,
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"chemical_system": "Dy-Se",
"density": 8.207642889081486,
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"volume": 325.05738170870364,
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"formula_full": "Dy6 Se8",
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"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-21691",
"created_at": "2022-09-04T14:38:30.718362Z",
"updated_at": "2022-09-04T14:38:30.718378Z",
"structure_string": "Hf4 Ga6\n1.0\n5.355188 0.001259 -1.022134\n-2.935376 4.479019 -1.022134\n-0.003411 -0.006316 7.345978\nHf Ga\n4 6\ndirect\n0.135026 0.767290 0.895341 Hf\n0.871950 0.239687 0.104660 Hf\n0.017290 0.885026 0.395341 Hf\n0.489686 0.621950 0.604660 Hf\n0.630881 0.630882 0.000001 Ga\n0.880881 0.380881 0.500001 Ga\n0.536027 0.173747 0.727634 Ga\n0.446113 0.808394 0.272367 Ga\n0.423748 0.286027 0.227634 Ga\n0.058394 0.196113 0.772366 Ga\n",
"nsites": 10,
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"elements": [
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"volume": 176.1585602000775,
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"formula_full": "Hf4 Ga6",
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"spacegroup": 43
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{
"id": "jvasp-118030",
"created_at": "2022-09-04T14:38:30.721559Z",
"updated_at": "2022-09-04T14:38:30.721591Z",
"structure_string": "H1 N1 Cl1\n1.0\n3.631006 0.000000 0.000000\n-1.815503 3.144543 0.000000\n-0.000000 -0.000000 3.220880\nH N Cl\n1 1 1\ndirect\n0.333334 0.666666 0.000000 H\n0.666667 0.333333 0.000000 N\n0.000000 0.000000 0.000000 Cl\n",
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],
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"volume": 36.77553920279099,
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{
"id": "jvasp-54512",
"created_at": "2022-09-04T14:38:30.723616Z",
"updated_at": "2022-09-04T14:38:30.723634Z",
"structure_string": "V2 Zn4 P4 O18\n1.0\n7.343873 -0.024106 -2.662191\n-3.726413 6.399095 -2.487118\n-0.014038 0.024106 7.811501\nV Zn P O\n2 4 4 18\ndirect\n0.000000 0.600511 0.600511 V\n0.000000 0.100511 0.100511 V\n0.263391 0.148342 0.648342 Zn\n0.500000 0.884949 0.148341 Zn\n0.500000 0.648341 0.384949 Zn\n0.736608 0.384949 0.884949 Zn\n0.500000 0.313865 0.427359 P\n0.886505 0.813865 0.313865 P\n0.500000 0.927359 0.813865 P\n0.113494 0.427360 0.927359 P\n0.037635 0.016618 0.324630 O\n0.287665 0.633987 0.133987 O\n0.308012 0.324629 0.286996 O\n0.500000 0.133988 0.846323 O\n0.308012 0.786995 0.824629 O\n0.691987 0.978982 0.016618 O\n0.500000 0.116904 0.323650 O\n0.712335 0.846322 0.346322 O\n0.962365 0.478983 0.786995 O\n0.037635 0.824629 0.516618 O\n0.000000 0.424239 0.424239 O\n0.691987 0.516618 0.478983 O\n0.793254 0.616903 0.116904 O\n0.962365 0.286996 0.978983 O\n0.500000 0.346323 0.633988 O\n0.000000 0.924239 0.924239 O\n0.206745 0.323651 0.823650 O\n0.500000 0.823650 0.616904 O\n",
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{
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"structure_string": "Hf1 Cu2 P2\n1.0\n1.907574 -3.304016 0.000000\n1.907574 3.304016 -0.000000\n0.000000 0.000000 6.180123\nHf Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.333332 0.666666 0.636084 Cu\n0.666666 0.333332 0.363915 Cu\n0.666666 0.333332 0.755920 P\n0.333332 0.666666 0.244080 P\n",
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{
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"created_at": "2022-09-04T14:38:30.737296Z",
"updated_at": "2022-09-04T14:38:30.737305Z",
"structure_string": "Li8 V2 F12\n1.0\n3.007837 0.000000 0.000000\n0.000000 8.169880 -0.000000\n0.000000 -0.000000 9.365739\nLi V F\n8 2 12\ndirect\n0.500001 0.807739 0.186503 Li\n0.000000 0.363816 0.579464 Li\n0.000000 0.136184 0.079464 Li\n0.500001 0.692261 0.686503 Li\n0.500001 0.307739 0.313497 Li\n0.000000 0.863816 0.920536 Li\n0.000000 0.636185 0.420536 Li\n0.500001 0.192261 0.813497 Li\n0.500001 0.000000 0.500000 V\n0.500001 0.500000 0.000000 V\n0.000000 0.902799 0.627726 F\n0.000000 0.597201 0.127726 F\n0.500001 0.728075 0.885758 F\n0.000000 0.415642 0.381647 F\n0.000000 0.584358 0.618353 F\n0.000000 0.915642 0.118353 F\n0.000000 0.402799 0.872274 F\n0.000000 0.097201 0.372274 F\n0.500001 0.228075 0.614242 F\n0.500001 0.771925 0.385758 F\n0.500001 0.271925 0.114242 F\n0.000000 0.084358 0.881647 F\n",
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{
"id": "jvasp-12818",
"created_at": "2022-09-04T14:38:30.737883Z",
"updated_at": "2022-09-04T14:38:30.737909Z",
"structure_string": "Na10 In2 S8\n1.0\n0.000000 6.753059 0.010904\n8.804099 0.000000 0.000000\n0.000000 -0.104222 -7.813312\nNa In S\n10 2 8\ndirect\n0.343197 0.481062 0.335106 Na\n0.000000 0.000000 0.000000 Na\n0.669204 0.250000 0.162050 Na\n0.330797 0.750000 0.837950 Na\n0.976640 0.250000 0.523102 Na\n0.000000 0.500000 0.000000 Na\n0.343197 0.018938 0.335106 Na\n0.656803 0.518938 0.664894 Na\n0.656803 0.981062 0.664894 Na\n0.023361 0.750000 0.476898 Na\n0.639130 0.750000 0.175136 In\n0.360870 0.250000 0.824864 In\n0.763104 0.750000 0.875503 S\n0.768747 0.982227 0.328332 S\n0.231253 0.482227 0.671668 S\n0.231253 0.017774 0.671668 S\n0.768747 0.517774 0.328332 S\n0.267286 0.750000 0.178049 S\n0.732714 0.250000 0.821951 S\n0.236896 0.250000 0.124497 S\n",
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}
]
}