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{
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{
"id": "jvasp-14104",
"created_at": "2022-09-04T14:37:29.323192Z",
"updated_at": "2022-09-04T14:37:29.323205Z",
"structure_string": "K4 In4 Br16\n1.0\n7.894724 0.000000 0.000000\n0.000000 10.357366 0.000000\n0.000000 0.000000 10.275942\nK In Br\n4 4 16\ndirect\n0.823154 0.250000 0.250000 K\n0.676845 0.250000 0.750000 K\n0.176845 0.750000 0.750000 K\n0.323155 0.750000 0.250000 K\n0.250000 0.321145 0.500000 In\n0.250000 0.178855 0.000000 In\n0.750000 0.678855 0.500000 In\n0.750000 0.821145 0.000000 In\n0.993881 0.178233 0.545163 Br\n0.993881 0.321767 0.954837 Br\n0.493881 0.678233 0.954837 Br\n0.493881 0.821767 0.545163 Br\n0.006119 0.821767 0.454837 Br\n0.006119 0.678233 0.045163 Br\n0.151907 0.044331 0.192991 Br\n0.848092 0.955669 0.807009 Br\n0.348093 0.455669 0.692991 Br\n0.348093 0.044331 0.807009 Br\n0.506118 0.178233 0.454837 Br\n0.848092 0.544332 0.692991 Br\n0.651907 0.544332 0.307009 Br\n0.651907 0.955669 0.192991 Br\n0.151907 0.455669 0.307009 Br\n0.506118 0.321767 0.045163 Br\n",
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{
"id": "jvasp-115726",
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"updated_at": "2022-09-04T14:38:45.762625Z",
"structure_string": "Rb1 Sb1 Br2\n1.0\n4.627998 0.000000 0.000000\n0.000000 4.627998 -0.000000\n0.000000 0.000000 6.538430\nRb Sb Br\n1 1 2\ndirect\n0.500000 0.500000 0.502548 Rb\n0.000000 0.000000 0.002518 Sb\n0.000000 0.000000 0.502416 Br\n0.500000 0.500000 0.002519 Br\n",
"nsites": 4,
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],
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"volume": 140.04248345773,
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"formula_full": "Rb1 Sb1 Br2",
"formula_reduced": "RbSbBr2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-66515",
"created_at": "2022-09-04T14:36:19.759492Z",
"updated_at": "2022-09-04T14:36:19.759524Z",
"structure_string": "Ba4 Ni1 Pt1\n1.0\n-0.000000 4.718276 4.718276\n4.718276 -0.000000 4.718276\n4.718276 4.718276 0.000000\nBa Ni Pt\n4 1 1\ndirect\n0.124030 0.625324 0.625324 Ba\n0.625324 0.625324 0.625324 Ba\n0.625324 0.124030 0.625324 Ba\n0.625324 0.625324 0.124030 Ba\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.3479106773039,
"density_atomic": 0.028560856649000328,
"volume": 210.0777323921763,
"volume_molar": 21.085294583454957,
"formula_full": "Ba4 Ni1 Pt1",
"formula_reduced": "Ba4NiPt",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.62364128,
"spacegroup": 216
},
{
"id": "jvasp-36165",
"created_at": "2022-09-04T14:37:30.866835Z",
"updated_at": "2022-09-04T14:37:30.866862Z",
"structure_string": "Ca1 Se1\n1.0\n3.271570 3.271570 0.000000\n3.271570 0.000000 -3.271570\n-0.000000 3.271570 -3.271570\nCa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Se\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Ca-Se",
"density": 2.8225137873821327,
"density_atomic": 0.02855823406060235,
"volume": 70.03234148707779,
"volume_molar": 21.087230909378505,
"formula_full": "Ca1 Se1",
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"formula_anonymous": "AB",
"energy_above_hull": 0.1614849999999998,
"spacegroup": 216
},
{
"id": "jvasp-29054",
"created_at": "2022-09-04T14:37:15.016684Z",
"updated_at": "2022-09-04T14:37:15.016701Z",
"structure_string": "Te8 Mo1 W3\n1.0\n3.569609 -0.000000 0.000004\n-1.784805 3.091373 -0.000023\n0.000047 -0.000272 38.078417\nTe Mo W\n8 1 3\ndirect\n0.333341 0.666688 0.329660 Te\n0.333353 0.666711 0.704614 Te\n0.666649 0.333296 0.047101 Te\n0.666659 0.333303 0.421706 Te\n0.666654 0.333308 0.142195 Te\n0.666668 0.333326 0.517178 Te\n0.333339 0.666677 0.234181 Te\n0.333346 0.666690 0.609196 Te\n0.333318 0.666635 0.094607 Mo\n0.333331 0.666648 0.469442 W\n0.666673 0.333349 0.281923 W\n0.666682 0.333367 0.656945 W\n",
"nsites": 12,
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"elements": [
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"Mo",
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"chemical_system": "Mo-Te-W",
"density": 6.592678408568872,
"density_atomic": 0.02855816530435403,
"volume": 420.1950605759137,
"volume_molar": 21.087281678707328,
"formula_full": "Te8 Mo1 W3",
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"formula_anonymous": "AB3C8",
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"spacegroup": 156
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{
"id": "jvasp-66461",
"created_at": "2022-09-04T14:35:56.798983Z",
"updated_at": "2022-09-04T14:35:56.799014Z",
"structure_string": "Ba4 Co1 Rh1\n1.0\n0.000000 4.718490 4.718490\n4.718490 -0.000000 4.718490\n4.718490 4.718490 0.000000\nBa Co Rh\n4 1 1\ndirect\n0.124378 0.625207 0.625207 Ba\n0.625207 0.625207 0.625207 Ba\n0.625207 0.124378 0.625207 Ba\n0.625207 0.625207 0.124378 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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"Rh"
],
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:35:46.283380Z",
"updated_at": "2022-09-04T14:35:46.283406Z",
"structure_string": "Ba3 Sc4\n1.0\n-5.540827 0.000000 1.986086\n-3.126365 4.987098 0.000000\n-5.586116 -0.028391 -6.862267\nBa Sc\n3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.576230 0.576230 0.271313 Ba\n0.423771 0.423771 0.728687 Ba\n0.850460 0.850459 0.448624 Sc\n0.149542 0.149542 0.551376 Sc\n0.727323 0.727322 0.818035 Sc\n0.272679 0.272679 0.181965 Sc\n",
"nsites": 7,
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"Sc"
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"density": 4.008981456940602,
"density_atomic": 0.028556476380341905,
"volume": 245.1282821720524,
"volume_molar": 21.08852884995854,
"formula_full": "Ba3 Sc4",
"formula_reduced": "Ba3Sc4",
"formula_anonymous": "A3B4",
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"spacegroup": 166
},
{
"id": "jvasp-66231",
"created_at": "2022-09-04T14:36:13.189129Z",
"updated_at": "2022-09-04T14:36:13.189155Z",
"structure_string": "Ba4 Hf1 W1\n1.0\n-0.000000 4.718553 4.718553\n4.718553 0.000000 4.718553\n4.718553 4.718553 -0.000000\nBa Hf W\n4 1 1\ndirect\n0.123785 0.625405 0.625405 Ba\n0.625405 0.625405 0.625405 Ba\n0.625405 0.123785 0.625405 Ba\n0.625405 0.625405 0.123785 Ba\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"volume": 210.1147342218114,
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"formula_full": "Ba4 Hf1 W1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-109317",
"created_at": "2022-09-04T14:38:06.783299Z",
"updated_at": "2022-09-04T14:38:06.783322Z",
"structure_string": "Yb5 Mg1\n1.0\n9.548088 0.035148 0.000000\n-8.820494 3.655968 0.000000\n-0.000000 -0.000000 5.966599\nYb Mg\n5 1\ndirect\n0.997398 0.002603 -0.000000 Yb\n0.326837 0.673164 -0.000000 Yb\n0.665832 0.334170 -0.000000 Yb\n0.439789 0.560213 0.500000 Yb\n0.121704 0.878297 0.500000 Yb\n0.781777 0.218225 0.500000 Mg\n",
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},
{
"id": "jvasp-1103",
"created_at": "2022-09-04T14:37:18.912445Z",
"updated_at": "2022-09-04T14:37:18.912476Z",
"structure_string": "Te1 Pb1\n1.0\n4.007212 0.000000 2.313565\n1.335737 3.778036 2.313565\n0.000000 0.000000 4.627130\nTe Pb\n1 1\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500001 0.500001 Pb\n",
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},
{
"id": "jvasp-90810",
"created_at": "2022-09-04T14:35:43.533468Z",
"updated_at": "2022-09-04T14:35:43.533503Z",
"structure_string": "Te4 Pb4\n1.0\n0.000000 4.626790 0.000000\n0.000000 -0.000000 4.627536\n13.089301 0.000000 0.000000\nTe Pb\n4 4\ndirect\n0.250000 0.249808 0.875038 Te\n0.250000 0.250193 0.375038 Te\n0.750000 0.750193 0.124962 Te\n0.750000 0.749808 0.624962 Te\n0.250000 0.249672 0.625071 Pb\n0.250000 0.250328 0.125071 Pb\n0.750000 0.750329 0.374929 Pb\n0.750000 0.749673 0.874929 Pb\n",
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"density_atomic": 0.02854591300249782,
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"formula_full": "Te4 Pb4",
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{
"id": "jvasp-113060",
"created_at": "2022-09-04T14:38:46.403517Z",
"updated_at": "2022-09-04T14:38:46.403541Z",
"structure_string": "Sn3 Sb1 Se2 I5\n1.0\n7.333296 0.007292 1.124252\n6.070802 4.113715 1.124252\n0.111523 0.034287 12.812195\nSn Sb Se I\n3 1 2 5\ndirect\n0.624431 0.624429 0.477093 Sn\n0.369694 0.369693 0.532041 Sn\n0.639597 0.639596 0.829573 Sn\n0.361574 0.361573 0.186507 Sb\n0.752871 0.752869 0.615928 Se\n0.245955 0.245954 0.381224 Se\n0.720156 0.720154 0.138917 I\n0.289042 0.289043 0.858403 I\n0.972780 0.972777 0.309479 I\n0.025637 0.025638 0.667520 I\n0.998269 0.998266 0.003312 I\n",
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]
}