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{
"id": "jvasp-54374",
"created_at": "2022-09-04T14:37:34.218577Z",
"updated_at": "2022-09-04T14:37:34.218603Z",
"structure_string": "K2 Ge2 Pb2 O7\n1.0\n2.909113 -5.038731 -0.000000\n2.909112 5.038731 -0.000000\n-0.000000 0.000000 7.970772\nK Ge Pb O\n2 2 2 7\ndirect\n0.666667 0.333333 0.928880 K\n0.333333 0.666667 0.071120 K\n0.000000 0.000000 0.272741 Ge\n0.000000 0.000000 0.727259 Ge\n0.333333 0.666667 0.616892 Pb\n0.666667 0.333333 0.383108 Pb\n0.771578 0.099374 0.207614 O\n0.228421 0.900625 0.792386 O\n0.327797 0.228421 0.207614 O\n0.000000 0.000000 0.500000 O\n0.099374 0.327797 0.792386 O\n0.900625 0.672202 0.207614 O\n0.672203 0.771578 0.792386 O\n",
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{
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"structure_string": "Zn1 Sb4 O8\n1.0\n3.057058 0.189590 1.179035\n1.962918 6.963999 2.913857\n1.195680 1.705808 10.306203\nZn Sb O\n1 4 8\ndirect\n0.210470 0.089654 0.183775 Zn\n0.567762 0.258579 0.499824 Sb\n0.190844 0.681908 0.134981 Sb\n0.864487 0.384943 0.883998 Sb\n0.441292 0.802560 0.554291 Sb\n0.793791 0.688317 0.728972 O\n0.582541 0.340379 0.768127 O\n0.463965 0.749370 0.241548 O\n0.210772 0.391321 0.315587 O\n0.105434 0.039665 0.620512 O\n0.889415 0.096451 0.059718 O\n0.931634 0.033779 0.406604 O\n0.125762 0.433712 0.010857 O\n",
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{
"id": "jvasp-11023",
"created_at": "2022-09-04T14:37:15.707988Z",
"updated_at": "2022-09-04T14:37:15.708003Z",
"structure_string": "Mg1 Ni4 O8\n1.0\n2.899816 0.000082 0.000020\n-1.449458 6.614416 0.009329\n-1.449741 -0.680487 6.806052\nMg Ni O\n1 4 8\ndirect\n0.531739 0.887308 0.176283 Mg\n0.194044 0.827155 0.561063 Ni\n0.350623 0.495380 0.206004 Ni\n0.675118 0.509937 0.840446 Ni\n0.847887 0.197484 0.498401 Ni\n0.476548 0.344743 0.608494 O\n0.223064 0.674249 0.772052 O\n0.807248 0.338886 0.275716 O\n0.559140 0.698542 0.419825 O\n0.832854 0.990346 0.675542 O\n0.883103 0.674705 0.091635 O\n0.189320 0.020812 0.357954 O\n0.155725 0.364343 0.947229 O\n",
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"density_atomic": 0.0995683965644506,
"volume": 130.56351662332037,
"volume_molar": 6.048245194047962,
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{
"id": "jvasp-11279",
"created_at": "2022-09-04T14:37:34.093159Z",
"updated_at": "2022-09-04T14:37:34.093186Z",
"structure_string": "Zn2 Cr3 O8\n1.0\n4.553395 -0.318743 -2.013874\n-0.858418 5.101898 -2.748393\n-0.610477 -0.022720 6.392132\nZn Cr O\n2 3 8\ndirect\n0.725935 0.688157 0.376312 Zn\n0.274062 0.311845 0.623689 Zn\n0.499999 1.000000 0.000001 Cr\n0.999998 0.738007 0.000001 Cr\n0.999998 0.261995 0.000001 Cr\n-0.004166 0.389618 0.779235 O\n0.004165 0.610381 0.220765 O\n0.028841 0.891265 0.782530 O\n0.971157 0.108735 0.217470 O\n0.448376 0.334164 0.205816 O\n0.448376 0.871652 0.205816 O\n0.551624 0.128348 0.794185 O\n0.551624 0.665836 0.794185 O\n",
"nsites": 13,
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"volume": 139.61556278991546,
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"formula_full": "Zn2 Cr3 O8",
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"spacegroup": 12
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{
"id": "jvasp-23760",
"created_at": "2022-09-04T14:37:34.056135Z",
"updated_at": "2022-09-04T14:37:34.056162Z",
"structure_string": "Y1 Mn6 Ge6\n1.0\n2.544816 -4.407751 0.000000\n2.544816 4.407751 -0.000000\n0.000000 -0.000000 8.103114\nY Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.500001 0.500001 0.749521 Mn\n0.000000 0.500000 0.250478 Mn\n0.500000 0.000000 0.250478 Mn\n0.500001 0.500001 0.250478 Mn\n0.000000 0.500000 0.749521 Mn\n0.500000 0.000000 0.749521 Mn\n0.666668 0.333334 0.000000 Ge\n0.000000 0.000000 0.345625 Ge\n0.000000 0.000000 0.654374 Ge\n0.666668 0.333334 0.500000 Ge\n0.333334 0.666668 0.500000 Ge\n0.333334 0.666668 0.000000 Ge\n",
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"density": 7.804440935905429,
"density_atomic": 0.071513489255716,
"volume": 181.7838863031134,
"volume_molar": 8.42098577859373,
"formula_full": "Y1 Mn6 Ge6",
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"formula_anonymous": "AB6C6",
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{
"id": "jvasp-11543",
"created_at": "2022-09-04T14:37:15.749716Z",
"updated_at": "2022-09-04T14:37:15.749746Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635695 0.032620 -1.387337\n-0.838543 4.983768 -2.684757\n-0.011709 -0.139906 5.843014\nMg Mn O\n2 3 8\ndirect\n0.650236 0.722764 0.445526 Mg\n0.349762 0.277237 0.554472 Mg\n0.500000 0.999999 -0.000001 Mn\n0.999998 0.739298 -0.000001 Mn\n0.999998 0.260703 -0.000001 Mn\n0.071627 0.392604 0.785207 O\n0.928372 0.607395 0.214791 O\n0.091097 0.894772 0.789542 O\n0.908903 0.105227 0.210455 O\n0.398669 0.340312 0.226843 O\n0.398669 0.886531 0.226843 O\n0.601331 0.113467 0.773155 O\n0.601331 0.659687 0.773155 O\n",
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"density": 4.257317656481387,
"density_atomic": 0.09762076320338305,
"volume": 133.16839136891204,
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"formula_full": "Mg2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
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{
"id": "jvasp-34168",
"created_at": "2022-09-04T14:37:27.577022Z",
"updated_at": "2022-09-04T14:37:27.577044Z",
"structure_string": "Th1 Al8 Cr4\n1.0\n4.671581 0.000000 1.884080\n2.335790 6.383571 0.942040\n-0.051875 0.000000 6.862262\nTh Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.725951 0.774049 0.774049 Al\n0.500001 0.225950 0.774049 Al\n0.500000 0.774049 0.225950 Al\n0.274050 0.225950 0.225950 Al\n0.655862 0.344138 0.344138 Al\n0.344138 0.655862 0.655862 Al\n0.000001 0.344138 0.655862 Al\n0.000000 0.655862 0.344138 Al\n0.000001 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n",
"nsites": 13,
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],
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"density": 5.305827118750222,
"density_atomic": 0.06333246996967799,
"volume": 205.2659560920974,
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"formula_full": "Th1 Al8 Cr4",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
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{
"id": "jvasp-10615",
"created_at": "2022-09-04T14:37:15.807459Z",
"updated_at": "2022-09-04T14:37:15.807483Z",
"structure_string": "Ca1 Mo4 O8\n1.0\n5.306375 0.148014 4.350780\n2.145187 4.855687 4.350780\n0.220425 0.148014 6.858449\nCa Mo O\n1 4 8\ndirect\n0.500001 0.500000 0.499999 Ca\n0.500002 0.999999 0.500001 Mo\n0.999999 0.499999 0.500002 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.760567 0.262390 0.760567 O\n0.239434 0.239433 0.737610 O\n0.239433 0.737610 0.239433 O\n0.737609 0.239433 0.239434 O\n0.263937 0.263937 0.263937 O\n0.736064 0.736063 0.736064 O\n0.262392 0.760567 0.760566 O\n0.760567 0.760567 0.262391 O\n",
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{
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"created_at": "2022-09-04T14:37:27.524904Z",
"updated_at": "2022-09-04T14:37:27.524925Z",
"structure_string": "Sn5 B2 Ir6\n1.0\n3.362854 -5.824634 -0.000000\n3.362854 5.824634 0.000000\n0.000000 -0.000000 5.655392\nSn B Ir\n5 2 6\ndirect\n0.666666 0.333333 0.500000 Sn\n0.403871 -0.000000 0.000000 Sn\n0.596128 0.596128 0.000000 Sn\n-0.000000 0.403871 0.000000 Sn\n0.333333 0.666666 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.746787 -0.000000 0.254409 Ir\n0.746787 -0.000000 0.745590 Ir\n0.253212 0.253212 0.745590 Ir\n-0.000000 0.746787 0.254409 Ir\n-0.000000 0.746787 0.745590 Ir\n0.253212 0.253212 0.254409 Ir\n",
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{
"id": "jvasp-11283",
"created_at": "2022-09-04T14:37:33.353707Z",
"updated_at": "2022-09-04T14:37:33.353735Z",
"structure_string": "Ca2 Fe3 O8\n1.0\n4.705596 0.001886 -1.466221\n-0.855840 5.086572 -2.740136\n-0.001851 -0.013057 6.201218\nCa Fe O\n2 3 8\ndirect\n0.669649 0.724584 0.449167 Ca\n0.330351 0.275417 0.550833 Ca\n0.500000 0.999999 -0.000000 Fe\n1.000000 0.743652 0.000000 Fe\n1.000000 0.256349 0.000000 Fe\n0.036742 0.398163 0.796327 O\n0.963259 0.601835 0.203673 O\n0.100426 0.903639 0.807279 O\n0.899575 0.096359 0.192720 O\n0.389590 0.320560 0.199002 O\n0.389590 0.878443 0.199002 O\n0.610412 0.121556 0.800998 O\n0.610412 0.679440 0.800998 O\n",
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"formula_full": "Ca2 Fe3 O8",
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{
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"created_at": "2022-09-04T14:37:27.490452Z",
"updated_at": "2022-09-04T14:37:27.490477Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635697 0.032605 -1.387365\n-0.838534 4.983718 -2.684730\n-0.011741 -0.139875 5.843021\nMg Mn O\n2 3 8\ndirect\n0.650239 0.722763 0.445525 Mg\n0.349762 0.277240 0.554477 Mg\n0.500001 1.000000 0.000001 Mn\n1.000000 0.739299 0.000002 Mn\n1.000000 0.260703 0.000002 Mn\n0.071627 0.392605 0.785209 O\n0.928375 0.607396 0.214793 O\n0.091095 0.894773 0.789542 O\n0.908907 0.105229 0.210459 O\n0.398670 0.340313 0.226844 O\n0.398671 0.886532 0.226844 O\n0.601332 0.113469 0.773158 O\n0.601333 0.659689 0.773158 O\n",
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"formula_full": "Mg2 Mn3 O8",
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{
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"created_at": "2022-09-04T14:37:27.398484Z",
"updated_at": "2022-09-04T14:37:27.398511Z",
"structure_string": "Ca2 Cr3 O8\n1.0\n4.743615 -0.001871 -1.485069\n-0.871885 5.181929 -2.791506\n-0.003982 -0.038305 6.271711\nCa Cr O\n2 3 8\ndirect\n0.667099 0.726408 0.452815 Ca\n0.332903 0.273593 0.547184 Ca\n0.500002 0.999999 -0.000000 Cr\n1.000001 0.738721 -0.000000 Cr\n1.000000 0.261280 0.000000 Cr\n0.045651 0.399577 0.799156 O\n0.954352 0.600421 0.200843 O\n0.093563 0.901176 0.802353 O\n0.906439 0.098823 0.197646 O\n0.392405 0.321826 0.203048 O\n0.392406 0.881222 0.203048 O\n0.607598 0.118776 0.796951 O\n0.607598 0.678174 0.796951 O\n",
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"formula_full": "Ca2 Cr3 O8",
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"formula_anonymous": "A2B3C8",
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}
]
}