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{
"id": "jvasp-30883",
"created_at": "2022-09-04T14:38:31.969922Z",
"updated_at": "2022-09-04T14:38:31.969952Z",
"structure_string": "Zr4 Ga6\n1.0\n5.406916 0.001566 -1.027988\n-2.960709 4.524262 -1.027988\n-0.005543 -0.010255 7.435434\nZr Ga\n4 6\ndirect\n0.113510 0.751627 0.895656 Zr\n0.855974 0.217855 0.104343 Zr\n0.001628 0.863511 0.395656 Zr\n0.467855 0.605972 0.604342 Zr\n0.603441 0.603441 -0.000000 Ga\n0.853442 0.353441 0.499999 Ga\n0.519364 0.158232 0.730520 Ga\n0.427712 0.788842 0.269479 Ga\n0.408233 0.269364 0.230520 Ga\n0.038842 0.177711 0.769479 Ga\n",
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{
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"structure_string": "Mn4 O6\n1.0\n4.963893 0.000000 0.000000\n-2.481947 1.432952 4.552724\n2.481947 -4.298858 -0.000000\nMn O\n4 6\ndirect\n0.153264 0.459792 0.153265 Mn\n0.653263 0.959791 0.653265 Mn\n0.346735 0.040208 0.346735 Mn\n0.846735 0.540208 0.846736 Mn\n0.249999 0.749999 0.560036 O\n0.060035 0.250000 0.750000 O\n0.439964 0.250000 0.060035 O\n0.560034 0.749999 0.939965 O\n0.939963 0.749999 0.250000 O\n0.749999 0.250000 0.439965 O\n",
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{
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"created_at": "2022-09-04T14:38:08.410358Z",
"updated_at": "2022-09-04T14:38:08.410372Z",
"structure_string": "P8 O12\n1.0\n0.000000 6.230003 -0.026724\n7.708402 0.000000 0.000000\n0.000000 -2.088474 -6.325152\nP O\n8 12\ndirect\n0.749050 0.943408 0.873995 P\n0.250950 0.443409 0.126004 P\n0.250950 0.056591 0.126004 P\n0.749050 0.556591 0.873995 P\n0.664687 0.250000 0.371062 P\n0.335313 0.750000 0.628937 P\n0.254241 0.250000 0.516229 P\n0.745759 0.750000 0.483770 P\n0.533627 0.250000 0.553818 O\n0.466373 0.750000 0.446181 O\n0.530626 0.415060 0.222846 O\n0.469374 0.915060 0.777153 O\n0.817869 0.584858 0.653939 O\n0.819058 0.750000 0.984219 O\n0.182131 0.415142 0.346060 O\n0.817869 0.915142 0.653939 O\n0.469374 0.584939 0.777153 O\n0.180942 0.250000 0.015780 O\n0.182131 0.084858 0.346060 O\n0.530626 0.084940 0.222846 O\n",
"nsites": 20,
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"elements": [
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"volume": 304.185323783566,
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"formula_full": "P8 O12",
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"spacegroup": 11
},
{
"id": "jvasp-30452",
"created_at": "2022-09-04T14:38:06.874191Z",
"updated_at": "2022-09-04T14:38:06.874212Z",
"structure_string": "B4 S6\n1.0\n-5.449537 0.000000 -0.000000\n2.724768 -4.719438 0.000000\n-2.724769 1.573147 6.971583\nB S\n4 6\ndirect\n0.583815 0.416184 0.248554 B\n0.916185 0.083815 0.251445 B\n0.083815 0.916185 0.748555 B\n0.416185 0.583814 0.751446 B\n0.918910 0.418908 0.250000 S\n0.249999 0.081091 0.250000 S\n0.581092 0.750001 0.250000 S\n0.418908 0.250000 0.750000 S\n0.749998 0.918905 0.750000 S\n0.081092 0.581091 0.750000 S\n",
"nsites": 10,
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"elements": [
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"density": 2.1822563216522024,
"density_atomic": 0.05577231956309761,
"volume": 179.30041422585217,
"volume_molar": 10.797723327943881,
"formula_full": "B4 S6",
"formula_reduced": "B2S3",
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},
{
"id": "jvasp-10076",
"created_at": "2022-09-04T14:38:08.861661Z",
"updated_at": "2022-09-04T14:38:08.861684Z",
"structure_string": "Al4 O6\n1.0\n2.853347 0.000000 -0.703963\n-0.326566 5.503744 -1.323656\n-0.001925 -0.013997 6.126864\nAl O\n4 6\ndirect\n0.909428 0.204363 0.818856 Al\n0.090570 0.795635 0.181143 Al\n0.658024 0.316955 0.316048 Al\n0.341974 0.683044 0.683951 Al\n0.839069 0.890950 0.678142 O\n0.160928 0.109048 0.321856 O\n0.504862 0.742866 0.009725 O\n0.495136 0.257133 0.990274 O\n0.173448 0.566493 0.346899 O\n0.826549 0.433506 0.653100 O\n",
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"elements": [
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"volume": 96.15329181708017,
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"formula_full": "Al4 O6",
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"spacegroup": 12
},
{
"id": "jvasp-35249",
"created_at": "2022-09-04T14:38:04.441314Z",
"updated_at": "2022-09-04T14:38:04.441324Z",
"structure_string": "Cu3 O2\n1.0\n4.051599 0.000000 0.000000\n0.000000 4.051599 0.000000\n-2.025799 -2.025799 3.676469\nCu O\n3 2\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"density": 6.125791765961757,
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"volume": 60.35090943134073,
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"formula_full": "Cu3 O2",
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{
"id": "jvasp-12241",
"created_at": "2022-09-04T14:38:04.909059Z",
"updated_at": "2022-09-04T14:38:04.909080Z",
"structure_string": "Cr4 O6\n1.0\n4.422340 -0.021113 3.045327\n1.589282 4.126950 3.045327\n-0.030913 -0.021113 5.369371\nCr O\n4 6\ndirect\n0.850449 0.850450 0.850449 Cr\n0.649551 0.649552 0.649551 Cr\n0.149551 0.149552 0.149551 Cr\n0.350449 0.350449 0.350449 Cr\n0.051772 0.750000 0.448228 O\n0.750000 0.448228 0.051773 O\n0.448228 0.051774 0.749999 O\n0.948227 0.250001 0.551772 O\n0.551772 0.948228 0.250001 O\n0.250000 0.551774 0.948227 O\n",
"nsites": 10,
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"elements": [
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"density": 5.111718239455914,
"density_atomic": 0.10126786551683864,
"volume": 98.74800805727675,
"volume_molar": 5.946744042905348,
"formula_full": "Cr4 O6",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
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},
{
"id": "jvasp-9114",
"created_at": "2022-09-04T14:38:11.443436Z",
"updated_at": "2022-09-04T14:38:11.443464Z",
"structure_string": "Rb4 P6\n1.0\n6.164678 -0.053865 -2.337786\n-1.437513 5.994974 -2.337786\n0.013975 0.017563 8.538491\nRb P\n4 6\ndirect\n0.250000 0.749999 0.499999 Rb\n0.750000 0.250000 0.499999 Rb\n0.277504 0.722496 -0.000000 Rb\n0.722497 0.277504 -0.000000 Rb\n0.849119 0.849118 0.698236 P\n0.150881 0.150881 0.301762 P\n0.136410 0.136410 0.850176 P\n0.286234 0.286234 0.149823 P\n0.863590 0.863590 0.149823 P\n0.713766 0.713766 0.850175 P\n",
"nsites": 10,
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"elements": [
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"density": 2.7782870328114773,
"density_atomic": 0.031705133496223045,
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{
"id": "jvasp-39459",
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"updated_at": "2022-09-04T14:38:04.694462Z",
"structure_string": "Rh4 S6\n1.0\n-6.018010 0.000000 0.000000\n3.009004 -5.211749 -0.000000\n-3.009004 1.737249 5.288274\nRh S\n4 6\ndirect\n0.649737 0.350264 0.050790 Rh\n0.850263 0.149736 0.449210 Rh\n0.149738 0.850263 0.550787 Rh\n0.350263 0.649737 0.949211 Rh\n0.949629 0.449628 0.249999 S\n0.550373 0.749999 0.249999 S\n0.250000 0.050371 0.249999 S\n0.750001 0.949628 0.749998 S\n0.449630 0.250000 0.749998 S\n0.050373 0.550370 0.749998 S\n",
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"density": 6.047060567244977,
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},
{
"id": "jvasp-33220",
"created_at": "2022-09-04T14:38:13.642067Z",
"updated_at": "2022-09-04T14:38:13.642093Z",
"structure_string": "Ga4 Se6\n1.0\n4.370479 -0.000000 -2.498488\n-2.846257 9.421937 -4.978813\n1.524930 -1.910171 7.739256\nGa Se\n4 6\ndirect\n0.375630 0.597105 0.751277 Ga\n0.375646 0.097105 0.751277 Ga\n0.004667 0.471926 0.000864 Ga\n-0.003803 0.971926 0.000864 Ga\n0.902362 0.887407 0.186942 Se\n0.198501 0.830748 0.718532 Se\n0.284579 0.387407 0.186942 Se\n0.520029 0.330748 0.718532 Se\n0.902181 0.242617 0.186988 Se\n0.284807 0.742617 0.186988 Se\n",
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"formula_full": "Ga4 Se6",
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"spacegroup": 46
},
{
"id": "jvasp-20327",
"created_at": "2022-09-04T14:38:13.592047Z",
"updated_at": "2022-09-04T14:38:13.592081Z",
"structure_string": "Pr8 C12\n1.0\n7.104836 -0.000000 -2.511939\n-3.552418 6.152968 -2.511939\n0.000000 0.000000 7.535817\nPr C\n8 12\ndirect\n0.604511 0.604511 0.604511 Pr\n0.500000 0.000000 0.395490 Pr\n-0.000000 0.395490 0.500000 Pr\n0.500000 -0.000000 0.895490 Pr\n-0.000000 0.895490 0.500000 Pr\n0.895490 0.500000 -0.000000 Pr\n0.104510 0.104510 0.104510 Pr\n0.395490 0.500000 -0.000000 Pr\n0.750000 0.799144 0.049143 C\n0.750000 0.950857 0.200856 C\n0.250000 0.549144 0.299144 C\n0.200857 0.750000 0.950857 C\n0.950857 0.200857 0.750000 C\n0.250000 0.700857 0.450857 C\n0.700857 0.450857 0.250000 C\n0.799144 0.049144 0.750000 C\n0.049143 0.750000 0.799144 C\n0.450857 0.250000 0.700857 C\n0.549144 0.299144 0.250000 C\n0.299144 0.250000 0.549144 C\n",
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},
{
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"created_at": "2022-09-04T14:38:14.981438Z",
"updated_at": "2022-09-04T14:38:14.981459Z",
"structure_string": "Hf3 Te2\n1.0\n3.629461 0.000000 -0.731549\n-0.147450 3.626464 -0.731549\n0.033997 0.035408 9.537941\nHf Te\n3 2\ndirect\n0.407731 0.407730 0.815459 Hf\n0.592270 0.592269 0.184541 Hf\n0.000000 0.000000 0.000000 Hf\n0.834262 0.834261 0.668524 Te\n0.165739 0.165738 0.331476 Te\n",
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}
]
}