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{
"id": "jvasp-40215",
"created_at": "2022-09-04T14:38:01.306876Z",
"updated_at": "2022-09-04T14:38:01.306910Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n0.000000 7.288451 0.110962\n9.942473 0.000000 0.000000\n0.000000 -1.334902 -7.171942\nCa Sn S\n4 4 12\ndirect\n0.763990 0.391626 0.103984 Ca\n0.736010 0.891626 0.896017 Ca\n0.236010 0.608374 0.896017 Ca\n0.263990 0.108374 0.103983 Ca\n0.011102 0.807795 0.359955 Sn\n0.488898 0.307795 0.640045 Sn\n0.988898 0.192204 0.640045 Sn\n0.511102 0.692204 0.359955 Sn\n0.564749 0.158832 0.908413 S\n0.935251 0.658832 0.091588 S\n0.434586 0.479537 0.221298 S\n0.065414 0.979537 0.778702 S\n0.565414 0.520463 0.778702 S\n0.318698 0.786440 0.571647 S\n0.681302 0.213559 0.428353 S\n0.818698 0.713559 0.571647 S\n0.064749 0.341168 0.908413 S\n0.181302 0.286441 0.428353 S\n0.934586 0.020463 0.221298 S\n0.435251 0.841168 0.091587 S\n",
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{
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"created_at": "2022-09-04T14:37:34.851724Z",
"updated_at": "2022-09-04T14:37:34.851745Z",
"structure_string": "Sr4 Y2 Ir2 O12\n1.0\n0.000000 5.806967 0.000693\n5.846632 0.000000 0.000000\n0.000000 -5.752477 -8.230087\nSr Y Ir O\n4 2 2 12\ndirect\n0.741716 0.965285 0.749203 Sr\n0.258285 0.465285 0.750798 Sr\n0.258285 0.034715 0.250797 Sr\n0.741716 0.534714 0.249203 Sr\n0.000000 0.500000 0.000000 Y\n-0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.265480 0.701069 0.537078 O\n0.734521 0.201069 0.962923 O\n0.659515 0.727243 0.961618 O\n0.340485 0.227243 0.538383 O\n0.340485 0.272757 0.038383 O\n0.193289 0.015990 0.764420 O\n0.806712 0.984009 0.235580 O\n0.193289 0.484009 0.264420 O\n0.265480 0.798930 0.037077 O\n0.806712 0.515990 0.735581 O\n0.659515 0.772756 0.461618 O\n0.734521 0.298930 0.462923 O\n",
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"formula_full": "Sr4 Y2 Ir2 O12",
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{
"id": "jvasp-12161",
"created_at": "2022-09-04T14:38:00.885367Z",
"updated_at": "2022-09-04T14:38:00.885390Z",
"structure_string": "Hg4 P4 Se12\n1.0\n6.547098 -0.000000 0.986293\n3.273550 5.785958 0.493147\n0.027675 0.000000 13.825192\nHg P Se\n4 4 12\ndirect\n0.768136 0.813732 0.064686 Hg\n0.231864 0.186268 0.935314 Hg\n0.581869 0.186268 0.564686 Hg\n0.418132 0.813732 0.435314 Hg\n0.529971 0.532783 0.915946 P\n0.062753 0.467218 0.415946 P\n0.470030 0.467218 0.084054 P\n0.937248 0.532783 0.584054 P\n0.171750 0.393232 0.112893 Se\n0.564983 0.606768 0.612893 Se\n0.828250 0.606768 0.887107 Se\n0.035828 0.163727 0.375961 Se\n0.964173 0.836274 0.624039 Se\n0.199555 0.836274 0.875961 Se\n0.387758 0.781722 0.159963 Se\n0.830521 0.781722 0.340037 Se\n0.612243 0.218279 0.840036 Se\n0.169480 0.218279 0.659963 Se\n0.435018 0.393232 0.387107 Se\n0.800446 0.163727 0.124039 Se\n",
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"volume": 523.5574024013293,
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{
"id": "jvasp-5734",
"created_at": "2022-09-04T14:37:51.670913Z",
"updated_at": "2022-09-04T14:37:51.670939Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.662098 -0.089719\n6.538849 0.000000 0.000000\n0.000000 -2.126545 -9.525955\nSn Cl\n4 16\ndirect\n0.247231 0.081001 0.872667 Sn\n0.752770 0.581001 0.627334 Sn\n0.752770 0.919000 0.127334 Sn\n0.247230 0.418999 0.372667 Sn\n0.563760 0.087245 0.191176 Cl\n0.436241 0.587245 0.308825 Cl\n0.313369 0.415013 0.934532 Cl\n0.686632 0.915013 0.565469 Cl\n0.686631 0.584987 0.065469 Cl\n0.313369 0.084987 0.434531 Cl\n0.056351 0.077773 0.682969 Cl\n0.943650 0.922227 0.317032 Cl\n0.563760 0.412755 0.691176 Cl\n0.056351 0.422227 0.182969 Cl\n0.187109 0.587898 0.561034 Cl\n0.812892 0.087898 0.938967 Cl\n0.812892 0.412102 0.438967 Cl\n0.187109 0.912102 0.061034 Cl\n0.943650 0.577774 0.817032 Cl\n0.436241 0.912755 0.808825 Cl\n",
"nsites": 20,
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"volume": 603.0878662195869,
"volume_molar": 18.159400105112006,
"formula_full": "Sn4 Cl16",
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{
"id": "jvasp-51537",
"created_at": "2022-09-04T14:37:40.410039Z",
"updated_at": "2022-09-04T14:37:40.410064Z",
"structure_string": "Er4 Co4 O12\n1.0\n5.086569 -0.000000 0.000000\n-0.000000 5.494670 0.000000\n0.000000 0.000000 7.325220\nEr Co O\n4 4 12\ndirect\n0.023576 0.920776 0.750000 Er\n0.476424 0.420776 0.750000 Er\n0.523576 0.579224 0.250000 Er\n0.976424 0.079224 0.250000 Er\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.812807 0.803970 0.447376 O\n0.187193 0.196030 0.947376 O\n0.608068 0.032068 0.750000 O\n0.312807 0.696030 0.947376 O\n0.687193 0.303970 0.447376 O\n0.812807 0.803970 0.052624 O\n0.108068 0.467932 0.250000 O\n0.187193 0.196030 0.552624 O\n0.312807 0.696030 0.552624 O\n0.891932 0.532068 0.750000 O\n0.391932 0.967932 0.250000 O\n0.687193 0.303970 0.052624 O\n",
"nsites": 20,
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"elements": [
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"density": 8.895576498207335,
"density_atomic": 0.09768834869665155,
"volume": 204.73270627293894,
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"formula_full": "Er4 Co4 O12",
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},
{
"id": "jvasp-5332",
"created_at": "2022-09-04T14:37:41.942822Z",
"updated_at": "2022-09-04T14:37:41.942843Z",
"structure_string": "Re4 Cl16\n1.0\n0.000000 6.393003 -0.003578\n6.225823 0.000000 0.000000\n0.000000 -0.766632 -12.053876\nRe Cl\n4 16\ndirect\n0.314487 0.261130 0.186563 Re\n0.685513 0.261130 0.313437 Re\n0.685513 0.738869 0.813437 Re\n0.314487 0.738869 0.686563 Re\n0.863615 0.433810 0.867040 Cl\n0.136385 0.433810 0.632961 Cl\n0.368464 0.408718 0.373847 Cl\n0.631536 0.408718 0.126154 Cl\n0.631536 0.591281 0.626154 Cl\n0.368464 0.591281 0.873847 Cl\n0.248617 0.103637 0.017134 Cl\n0.751383 0.896363 0.982867 Cl\n0.863615 0.566189 0.367040 Cl\n0.248617 0.896363 0.517134 Cl\n0.500000 0.063620 0.750000 Cl\n0.500000 0.936380 0.250000 Cl\n0.000000 0.915635 0.750000 Cl\n0.000000 0.084364 0.250000 Cl\n0.751383 0.103637 0.482867 Cl\n0.136385 0.566189 0.132961 Cl\n",
"nsites": 20,
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],
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"volume": 479.78189555284723,
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"formula_full": "Re4 Cl16",
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{
"id": "jvasp-44859",
"created_at": "2022-09-04T14:38:00.321415Z",
"updated_at": "2022-09-04T14:38:00.321446Z",
"structure_string": "Li8 Cr2 O10\n1.0\n4.322170 2.873436 0.000510\n-4.322170 2.873436 -0.000510\n-1.117570 0.000000 7.674763\nLi Cr O\n8 2 10\ndirect\n0.363194 0.966216 0.648184 Li\n0.033786 0.636807 0.148185 Li\n0.221660 0.437739 0.555103 Li\n0.562262 0.778341 0.055103 Li\n0.437739 0.221660 0.944896 Li\n0.778341 0.562262 0.444896 Li\n0.966216 0.363194 0.851815 Li\n0.636807 0.033786 0.351815 Li\n0.170161 0.170161 0.250000 Cr\n0.829840 0.829841 0.750000 Cr\n0.646882 0.014800 0.841156 O\n0.014800 0.646882 0.658843 O\n0.353120 0.985202 0.158844 O\n0.589232 0.768208 0.569814 O\n0.231794 0.410770 0.069815 O\n0.132376 0.132376 0.750000 O\n0.867626 0.867626 0.250000 O\n0.768208 0.589232 0.930185 O\n0.410770 0.231794 0.430185 O\n0.985202 0.353120 0.341156 O\n",
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"density_atomic": 0.10491176454951844,
"volume": 190.63638940664262,
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"formula_full": "Li8 Cr2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-38743",
"created_at": "2022-09-04T14:38:05.357518Z",
"updated_at": "2022-09-04T14:38:05.357545Z",
"structure_string": "Li4 Be4 H12\n1.0\n-1.623791 0.000000 4.453790\n-4.398679 -4.046545 0.032716\n4.398682 -4.046546 -0.032716\nLi Be H\n4 4 12\ndirect\n0.250000 0.101002 0.101002 Li\n0.750000 0.281399 0.281398 Li\n0.250000 0.718601 0.718600 Li\n0.750000 0.898997 0.898996 Li\n0.269187 0.626160 0.199781 Be\n0.769187 0.800218 0.373840 Be\n0.230813 0.199783 0.626162 Be\n0.730813 0.373838 0.800217 Be\n0.339032 0.019450 0.790026 H\n0.943178 0.356948 0.652481 H\n0.443178 0.347519 0.643051 H\n0.842849 0.874382 0.607549 H\n0.157152 0.125617 0.392451 H\n0.342848 0.392453 0.125617 H\n0.056821 0.643051 0.347519 H\n0.660968 0.980550 0.209974 H\n0.657152 0.607548 0.874383 H\n0.160968 0.790025 0.019449 H\n0.556822 0.652481 0.356948 H\n0.839032 0.209976 0.980550 H\n",
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"volume": 158.1201839511853,
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{
"id": "jvasp-57355",
"created_at": "2022-09-04T14:37:43.132651Z",
"updated_at": "2022-09-04T14:37:43.132682Z",
"structure_string": "Ba2 Tb2 Mn4 O12\n1.0\n5.513420 0.012567 0.000000\n0.088489 5.512722 0.000000\n0.000000 0.000000 7.696393\nTb Ba Mn O\n2 2 4 12\ndirect\n0.237458 0.237458 0.500000 Tb\n0.762543 0.762543 0.500000 Tb\n0.247114 0.247114 0.000000 Ba\n0.752886 0.752886 0.000000 Ba\n0.749578 0.250423 0.258415 Mn\n0.250422 0.749578 0.258415 Mn\n0.250422 0.749578 0.741584 Mn\n0.749578 0.250423 0.741584 Mn\n0.730343 0.269658 0.000000 O\n0.500000 0.000000 0.715372 O\n0.000000 0.000000 0.760352 O\n0.500000 0.500000 0.689510 O\n0.000000 0.500000 0.284628 O\n0.269657 0.730343 0.000000 O\n0.500000 0.500000 0.310490 O\n0.193948 0.806052 0.500000 O\n0.000000 0.000000 0.239648 O\n0.500000 0.000000 0.284628 O\n0.806052 0.193948 0.500000 O\n0.000000 0.500000 0.715372 O\n",
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"density_atomic": 0.08550105635525204,
"volume": 233.91523862466838,
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"formula_full": "Ba2 Tb2 Mn4 O12",
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"spacegroup": 65
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{
"id": "jvasp-29769",
"created_at": "2022-09-04T14:38:02.041699Z",
"updated_at": "2022-09-04T14:38:02.041716Z",
"structure_string": "Ge4 Pb4 S12\n1.0\n6.934774 0.030946 0.000000\n-1.954586 7.021019 0.000000\n0.000000 0.000000 10.421083\nGe Pb S\n4 4 12\ndirect\n0.993074 0.320822 0.795434 Ge\n0.493075 0.320821 0.704565 Ge\n0.006925 0.679179 0.204565 Ge\n0.506925 0.679180 0.295435 Ge\n0.778607 0.140171 0.417395 Pb\n0.278607 0.140171 0.082605 Pb\n0.721392 0.859830 0.917394 Pb\n0.221392 0.859830 0.582605 Pb\n0.584085 0.942048 0.177892 S\n0.084086 0.942047 0.322108 S\n0.812627 0.516772 0.715541 S\n0.587971 0.768270 0.495879 S\n0.187372 0.483228 0.284459 S\n0.687372 0.483229 0.215541 S\n0.915913 0.057953 0.677892 S\n0.415914 0.057953 0.822108 S\n0.087971 0.768270 0.004121 S\n0.412028 0.231731 0.504121 S\n0.912028 0.231731 0.995879 S\n0.312628 0.516772 0.784459 S\n",
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],
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"volume": 508.0243222054696,
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"formula_full": "Ge4 Pb4 S12",
"formula_reduced": "GePbS3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-29416",
"created_at": "2022-09-04T14:37:51.099329Z",
"updated_at": "2022-09-04T14:37:51.099360Z",
"structure_string": "Mn4 Sb4 S8 Cl4\n1.0\n3.823740 0.000000 0.000000\n0.000000 9.432167 0.000000\n0.000000 0.000000 12.252403\nMn Sb S Cl\n4 4 8 4\ndirect\n0.250000 0.997301 0.263189 Mn\n0.750000 0.002700 0.736811 Mn\n0.250000 0.497301 0.236811 Mn\n0.750000 0.502700 0.763189 Mn\n0.750000 0.306456 0.465658 Sb\n0.750000 0.806456 0.034342 Sb\n0.250000 0.193545 0.965658 Sb\n0.250000 0.693545 0.534342 Sb\n0.250000 0.948401 0.883045 S\n0.750000 0.051600 0.116955 S\n0.250000 0.253176 0.323187 S\n0.250000 0.448401 0.616955 S\n0.750000 0.246824 0.823187 S\n0.750000 0.551600 0.383045 S\n0.250000 0.753176 0.176813 S\n0.750000 0.746824 0.676813 S\n0.250000 0.563941 0.887612 Cl\n0.750000 0.436059 0.112388 Cl\n0.750000 0.936059 0.387612 Cl\n0.250000 0.063941 0.612388 Cl\n",
"nsites": 20,
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],
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"density": 4.152781394416589,
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"volume": 441.89705646475466,
"volume_molar": 13.305831377302102,
"formula_full": "Mn4 Sb4 S8 Cl4",
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{
"id": "jvasp-23188",
"created_at": "2022-09-04T14:37:52.921557Z",
"updated_at": "2022-09-04T14:37:52.921577Z",
"structure_string": "Ho4 Ni4 O12\n1.0\n0.000000 5.167065 0.008659\n5.571465 0.000000 0.000000\n0.000000 -5.154919 -7.340327\nHo Ni O\n4 4 12\ndirect\n0.228638 0.578501 0.750001 Ho\n0.771361 0.078501 0.750000 Ho\n0.771361 0.421500 0.249999 Ho\n0.228638 0.921500 0.250001 Ho\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.499999 0.000000 -0.000000 Ni\n0.646174 0.030309 0.250000 O\n0.353825 0.530309 0.250000 O\n0.742299 0.696746 0.050327 O\n0.257700 0.196746 0.449673 O\n0.257701 0.303254 0.949673 O\n0.858355 0.196748 0.050329 O\n0.141644 0.803253 0.949672 O\n0.858355 0.303252 0.550329 O\n0.646174 0.469692 0.750000 O\n0.141644 0.696748 0.449672 O\n0.742299 0.803255 0.550327 O\n0.353825 0.969692 0.750000 O\n",
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"density": 8.54784376788622,
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"volume": 211.0655373461213,
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"formula_full": "Ho4 Ni4 O12",
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"spacegroup": 62
}
]
}