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{
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{
"id": "jvasp-9642",
"created_at": "2022-09-04T14:37:20.087756Z",
"updated_at": "2022-09-04T14:37:20.087786Z",
"structure_string": "Sb4 O8\n1.0\n6.236846 -0.001082 0.000606\n3.119354 5.983345 -0.108060\n3.118154 1.889964 5.678671\nSb O\n4 8\ndirect\n0.499999 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.690051 0.294221 0.794237 O\n0.255916 0.301819 0.186345 O\n0.309948 0.705779 0.205763 O\n0.778515 0.705780 0.205759 O\n0.744082 0.698181 0.813655 O\n0.744067 0.313666 0.198199 O\n0.255932 0.686334 0.801801 O\n0.221484 0.294221 0.794241 O\n",
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{
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"structure_string": "Mg4 Sn2\n1.0\n5.103401 -0.000000 2.946451\n1.701134 4.811535 2.946451\n-0.000000 -0.000000 5.892901\nMg Sn\n4 2\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000001 0.500000 0.500000 Mg\n0.499999 0.500000 0.500000 Mg\n0.499999 0.500000 -0.000000 Mg\n0.874999 0.875001 0.875000 Sn\n0.125000 0.125000 0.125000 Sn\n",
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{
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"updated_at": "2022-09-04T14:37:20.121636Z",
"structure_string": "Ca8 Sn4\n1.0\n5.095738 0.000000 0.000000\n0.000000 7.703334 0.000000\n0.000000 0.000000 9.496933\nCa Sn\n8 4\ndirect\n0.750000 0.334518 0.072296 Ca\n0.250000 0.665481 0.927704 Ca\n0.750000 0.834518 0.427704 Ca\n0.250000 0.165481 0.572296 Ca\n0.750000 0.479295 0.691277 Ca\n0.250000 0.520705 0.308723 Ca\n0.750000 0.979294 0.808723 Ca\n0.250000 0.020705 0.191277 Ca\n0.750000 0.753025 0.104977 Sn\n0.250000 0.246975 0.895023 Sn\n0.750000 0.253025 0.395023 Sn\n0.250000 0.746974 0.604977 Sn\n",
"nsites": 12,
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"elements": [
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"formula_full": "Ca8 Sn4",
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"spacegroup": 62
},
{
"id": "jvasp-23086",
"created_at": "2022-09-04T14:37:31.345135Z",
"updated_at": "2022-09-04T14:37:31.345156Z",
"structure_string": "Mg16 Pd8\n1.0\n7.399139 0.000000 4.271895\n2.466380 6.975976 4.271895\n0.000000 0.000000 8.543791\nMg Pd\n16 8\ndirect\n0.820019 0.429981 0.429980 Mg\n0.000000 0.000000 0.000000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.179981 0.570020 0.570019 Mg\n0.820019 0.429981 0.820018 Mg\n0.820019 0.820020 0.429980 Mg\n0.429981 0.820020 0.820018 Mg\n0.429981 0.820020 0.429980 Mg\n0.179981 0.570020 0.179980 Mg\n0.570019 0.179981 0.570019 Mg\n0.570019 0.179981 0.179980 Mg\n0.179981 0.179981 0.570019 Mg\n0.570019 0.570020 0.179980 Mg\n0.429981 0.429981 0.820019 Mg\n0.781571 0.781572 0.155284 Pd\n0.844715 0.218429 0.218428 Pd\n0.218429 0.844715 0.218428 Pd\n0.218429 0.218429 0.844715 Pd\n0.781571 0.781572 0.781570 Pd\n0.781571 0.155285 0.781571 Pd\n0.155285 0.781572 0.781571 Pd\n0.218429 0.218429 0.218428 Pd\n",
"nsites": 24,
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"density": 4.670012592736268,
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"volume": 440.9981624382076,
"volume_molar": 11.065637537934297,
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{
"id": "jvasp-57569",
"created_at": "2022-09-04T14:37:20.150671Z",
"updated_at": "2022-09-04T14:37:20.150693Z",
"structure_string": "Sb8 O16\n1.0\n4.876550 -0.000000 0.000000\n0.000000 5.575465 0.000000\n0.000000 0.000000 11.897489\nSb O\n8 16\ndirect\n0.217597 0.250000 0.500000 Sb\n0.250000 0.618543 0.250000 Sb\n0.282403 0.250000 0.000000 Sb\n0.750000 0.381456 0.750000 Sb\n0.782403 0.749999 0.500000 Sb\n0.250000 0.881455 0.750000 Sb\n0.717597 0.749999 0.000000 Sb\n0.750000 0.118544 0.250000 Sb\n0.996987 0.637222 0.813003 O\n0.420800 0.920414 0.904766 O\n0.579200 0.420414 0.904766 O\n0.996987 0.862777 0.186997 O\n0.496987 0.362777 0.313003 O\n0.920800 0.420414 0.595234 O\n0.003013 0.362777 0.186997 O\n0.420800 0.579585 0.095234 O\n0.079200 0.579585 0.404766 O\n0.503013 0.862777 0.313003 O\n0.496987 0.137222 0.686997 O\n0.503013 0.637222 0.686997 O\n0.003013 0.137222 0.813003 O\n0.920800 0.079586 0.404766 O\n0.579200 0.079586 0.095234 O\n0.079200 0.920414 0.595234 O\n",
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"elements": [
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"formula_full": "Sb8 O16",
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"spacegroup": 52
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{
"id": "jvasp-35783",
"created_at": "2022-09-04T14:37:20.157455Z",
"updated_at": "2022-09-04T14:37:20.157481Z",
"structure_string": "Sc1 Cu2\n1.0\n3.313647 -0.000000 0.000000\n-0.000000 3.313647 0.000000\n-1.656824 -1.656824 4.148924\nSc Cu\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.672063 0.672063 0.344123 Cu\n0.327939 0.327939 0.655876 Cu\n",
"nsites": 3,
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"density": 6.271198408789268,
"density_atomic": 0.06585265544751534,
"volume": 45.55624947259726,
"volume_molar": 9.144871560721883,
"formula_full": "Sc1 Cu2",
"formula_reduced": "ScCu2",
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{
"id": "jvasp-35042",
"created_at": "2022-09-04T14:37:31.342042Z",
"updated_at": "2022-09-04T14:37:31.342053Z",
"structure_string": "Re4 N2\n1.0\n1.433707 -2.483253 -0.000000\n1.433707 2.483253 0.000000\n-0.000000 -0.000000 9.912508\nRe N\n4 2\ndirect\n0.333334 0.666668 0.394524 Re\n0.666668 0.333334 0.605476 Re\n0.666668 0.333334 0.894525 Re\n0.333334 0.666668 0.105476 Re\n0.333334 0.666668 0.750000 N\n0.666668 0.333334 0.250000 N\n",
"nsites": 6,
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"elements": [
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"volume": 70.58215612998292,
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"formula_full": "Re4 N2",
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},
{
"id": "jvasp-35894",
"created_at": "2022-09-04T14:37:31.283236Z",
"updated_at": "2022-09-04T14:37:31.283262Z",
"structure_string": "Hf2 O4\n1.0\n3.581787 0.000000 -0.000000\n0.000000 3.581787 0.000000\n-0.000000 0.000000 5.198788\nHf O\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.697793 O\n0.500000 0.000000 0.802207 O\n0.500000 0.000000 0.302207 O\n0.000000 0.500000 0.197793 O\n",
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"volume": 66.6962812014054,
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},
{
"id": "jvasp-17812",
"created_at": "2022-09-04T14:37:31.211542Z",
"updated_at": "2022-09-04T14:37:31.211579Z",
"structure_string": "Fe1 Si2\n1.0\n2.722107 -0.000000 0.000000\n0.000000 2.722107 0.000000\n-0.000000 0.000000 5.148973\nFe Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500001 0.500001 0.728265 Si\n0.500001 0.500001 0.271735 Si\n",
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{
"id": "jvasp-56338",
"created_at": "2022-09-04T14:37:31.196172Z",
"updated_at": "2022-09-04T14:37:31.196199Z",
"structure_string": "U2 Bi4\n1.0\n4.485114 0.000000 -0.000000\n0.000000 4.485114 0.000000\n-0.000000 0.000000 9.029763\nU Bi\n2 4\ndirect\n0.000000 0.500000 0.717724 U\n0.500000 0.000000 0.282275 U\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.642193 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.357807 Bi\n",
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{
"id": "jvasp-36358",
"created_at": "2022-09-04T14:37:13.283501Z",
"updated_at": "2022-09-04T14:37:13.283525Z",
"structure_string": "Cr1 O2\n1.0\n2.350652 2.350652 -0.000000\n2.350652 0.000000 -2.350652\n-0.000000 2.350652 -2.350652\nCr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
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{
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"structure_string": "Ho1 Si2\n1.0\n2.059960 -3.567956 0.000000\n2.059960 3.567956 -0.000000\n0.000000 0.000000 3.906021\nHo Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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}