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{
"id": "jvasp-96891",
"created_at": "2022-09-04T14:36:31.371375Z",
"updated_at": "2022-09-04T14:36:31.371396Z",
"structure_string": "Zn8 As16\n1.0\n7.768872 0.000000 0.000000\n0.000000 7.931889 -1.739809\n0.000000 -0.018556 9.399148\nZn As\n8 16\ndirect\n0.749460 0.393916 0.079911 Zn\n0.249460 0.106083 0.920089 Zn\n0.250540 0.606083 0.920088 Zn\n0.750540 0.893916 0.079911 Zn\n0.101311 0.223423 0.389329 Zn\n0.601311 0.276577 0.610671 Zn\n0.898689 0.776577 0.610671 Zn\n0.398689 0.723423 0.389329 Zn\n0.755702 0.107231 0.932431 As\n0.255702 0.392769 0.067569 As\n0.006281 0.937651 0.244009 As\n0.506281 0.562349 0.755990 As\n0.993719 0.062349 0.755990 As\n0.493719 0.437651 0.244010 As\n0.489004 0.932040 0.238399 As\n0.074802 0.719624 0.385640 As\n0.510995 0.067959 0.761601 As\n0.010996 0.432040 0.238399 As\n0.744297 0.607231 0.932431 As\n0.574802 0.780375 0.614360 As\n0.925198 0.280375 0.614360 As\n0.425198 0.219624 0.385640 As\n0.989004 0.567960 0.761601 As\n0.244298 0.892769 0.067569 As\n",
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{
"id": "jvasp-39994",
"created_at": "2022-09-04T14:37:41.576356Z",
"updated_at": "2022-09-04T14:37:41.576375Z",
"structure_string": "Ca1 Cd1 Hg2\n1.0\n-0.000000 3.640393 3.640393\n3.640393 -0.000000 3.640393\n3.640393 3.640393 0.000000\nCa Cd Hg\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ca\n0.749999 0.749999 0.749999 Cd\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
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],
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"volume": 96.48833393008755,
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"formula_full": "Ca1 Cd1 Hg2",
"formula_reduced": "CaCdHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-109105",
"created_at": "2022-09-04T14:37:59.526633Z",
"updated_at": "2022-09-04T14:37:59.526655Z",
"structure_string": "Pb4 I2 O2 F2\n1.0\n7.395029 0.029253 0.000000\n-5.011032 5.438462 0.000000\n0.000000 -0.000000 5.975863\nPb I O F\n4 2 2 2\ndirect\n0.406594 0.593406 0.220583 Pb\n0.593406 0.406593 0.779416 Pb\n0.093406 0.906593 0.220583 Pb\n0.906594 0.093406 0.779416 Pb\n0.750000 0.249999 0.244651 I\n0.250000 0.750000 0.755348 I\n0.250000 0.250000 -0.000000 O\n0.750000 0.749999 -0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.749999 0.500000 F\n",
"nsites": 10,
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"elements": [
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"I",
"O",
"F"
],
"chemical_system": "F-I-O-Pb",
"density": 7.9347408279132665,
"density_atomic": 0.041457520123075055,
"volume": 241.2107615292225,
"volume_molar": 14.526051587557708,
"formula_full": "Pb4 I2 O2 F2",
"formula_reduced": "Pb2IOF",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.2094523394999997,
"spacegroup": 67
},
{
"id": "jvasp-42115",
"created_at": "2022-09-04T14:37:31.834184Z",
"updated_at": "2022-09-04T14:37:31.834201Z",
"structure_string": "Pm1 Cd1 Hg2\n1.0\n0.000000 3.640336 3.640336\n3.640336 0.000000 3.640336\n3.640336 3.640336 -0.000000\nPm Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pm\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
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"density": 11.33471179206453,
"density_atomic": 0.041457736233524826,
"volume": 96.4838016593245,
"volume_molar": 14.525975866309341,
"formula_full": "Pm1 Cd1 Hg2",
"formula_reduced": "PmCdHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-114179",
"created_at": "2022-09-04T14:38:39.900220Z",
"updated_at": "2022-09-04T14:38:39.900239Z",
"structure_string": "Ca1 Sn1 S2\n1.0\n4.080341 0.000000 -0.000000\n0.000000 4.080341 0.000000\n0.000000 0.000000 5.795034\nCa Sn S\n1 1 2\ndirect\n0.000000 0.000000 0.250170 Ca\n0.500000 0.500000 0.745642 Sn\n0.000000 0.000000 0.749278 S\n0.500000 0.500000 0.254909 S\n",
"nsites": 4,
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"elements": [
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"Sn",
"S"
],
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"volume": 96.48257968125938,
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"formula_full": "Ca1 Sn1 S2",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-81241",
"created_at": "2022-09-04T14:37:18.624617Z",
"updated_at": "2022-09-04T14:37:18.624641Z",
"structure_string": "Li1 Zn1 Hg2\n1.0\n-9.453001 -0.000000 -5.457693\n-6.279573 0.117928 -0.038845\n-5.299783 2.889193 -1.735891\nLi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Zn\n0.756049 0.000000 0.000000 Hg\n0.243951 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
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"density_atomic": 0.041458699973638186,
"volume": 96.48155881741177,
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},
{
"id": "jvasp-23548",
"created_at": "2022-09-04T14:37:40.923304Z",
"updated_at": "2022-09-04T14:37:40.923330Z",
"structure_string": "Sm4 In2 Ge4\n1.0\n7.530421 0.000000 -0.000000\n-0.000000 7.530421 0.000000\n0.000000 -0.000000 4.253482\nSm In Ge\n4 2 4\ndirect\n0.320482 0.820482 0.500000 Sm\n0.820482 0.679518 0.500000 Sm\n0.179518 0.320482 0.500000 Sm\n0.679518 0.179518 0.500000 Sm\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.119605 0.619605 0.000000 Ge\n0.619605 0.880395 0.000000 Ge\n0.380395 0.119605 0.000000 Ge\n0.880395 0.380395 0.000000 Ge\n",
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"density": 7.721788898792579,
"density_atomic": 0.041458815233823006,
"volume": 241.20322646947668,
"volume_molar": 14.525597815653464,
"formula_full": "Sm4 In2 Ge4",
"formula_reduced": "Sm2InGe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7388919239999998,
"spacegroup": 127
},
{
"id": "jvasp-100038",
"created_at": "2022-09-04T14:36:53.708493Z",
"updated_at": "2022-09-04T14:36:53.708514Z",
"structure_string": "Al1 Sb1\n1.0\n4.146690 -0.002176 -0.618433\n-3.080823 2.775530 -0.618433\n0.000836 0.002176 4.192552\nAl Sb\n1 1\ndirect\n0.750000 0.250000 0.500001 Al\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
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"elements": [
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"volume": 48.23623740750879,
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"formula_full": "Al1 Sb1",
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"spacegroup": 119
},
{
"id": "jvasp-94349",
"created_at": "2022-09-04T14:36:16.740913Z",
"updated_at": "2022-09-04T14:36:16.740934Z",
"structure_string": "Mg4 Sn2\n1.0\n3.363762 0.000000 0.000000\n-1.681881 2.913103 -0.000000\n0.000000 0.000000 14.767197\nMg Sn\n4 2\ndirect\n0.333333 0.666666 0.916835 Mg\n0.333333 0.666666 0.583166 Mg\n0.666667 0.333333 0.416835 Mg\n0.666667 0.333333 0.083166 Mg\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666666 0.250000 Sn\n",
"nsites": 6,
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],
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"volume": 144.70354445694693,
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"formula_full": "Mg4 Sn2",
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},
{
"id": "jvasp-56535",
"created_at": "2022-09-04T14:37:33.618321Z",
"updated_at": "2022-09-04T14:37:33.618350Z",
"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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{
"id": "jvasp-29238",
"created_at": "2022-09-04T14:36:58.570738Z",
"updated_at": "2022-09-04T14:36:58.570753Z",
"structure_string": "In8 Bi4 S18\n1.0\n3.978196 0.000000 0.000000\n0.000000 11.153636 -0.837002\n0.000000 -0.067934 16.310360\nIn Bi S\n8 4 18\ndirect\n0.250000 0.508816 0.403303 In\n0.250000 0.730576 0.078700 In\n0.750001 0.491185 0.596698 In\n0.750001 0.269425 0.921300 In\n0.750001 0.477539 0.206993 In\n0.250000 0.140747 0.683967 In\n0.750001 0.859253 0.316034 In\n0.250000 0.522462 0.793007 In\n0.750001 0.899524 0.896412 Bi\n0.250000 0.137447 0.425162 Bi\n0.250000 0.100477 0.103588 Bi\n0.750001 0.862553 0.574838 Bi\n0.250000 0.369008 0.662400 S\n0.750001 0.095809 0.312547 S\n0.750001 0.629179 0.740550 S\n0.250000 0.733520 0.918843 S\n0.250000 0.087837 0.941867 S\n0.250000 0.853194 0.216180 S\n0.250000 0.416706 0.920616 S\n0.250000 0.370822 0.259450 S\n0.750001 0.371786 0.454971 S\n0.750001 0.630993 0.337600 S\n0.750001 0.912163 0.058133 S\n0.750001 0.101864 0.565642 S\n0.750001 0.583295 0.079384 S\n0.250000 0.898136 0.434358 S\n0.250000 0.904192 0.687453 S\n0.250000 0.628215 0.545029 S\n0.750001 0.146807 0.783820 S\n0.750001 0.266481 0.081157 S\n",
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{
"id": "jvasp-7989",
"created_at": "2022-09-04T14:36:53.970340Z",
"updated_at": "2022-09-04T14:36:53.970366Z",
"structure_string": "Lu1 Cd1\n1.0\n3.640058 -0.000000 -0.000000\n0.000000 3.640058 -0.000000\n-0.000000 -0.000000 3.640058\nLu Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Cd\n",
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}