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{
"id": "jvasp-58890",
"created_at": "2022-09-04T14:37:02.015414Z",
"updated_at": "2022-09-04T14:37:02.015438Z",
"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398569 0.014615 0.073483\n0.073025 9.398297 0.073483\n0.014706 0.014615 9.398845\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866717 0.250000 Rb\n0.250001 0.633285 0.866716 Rb\n0.866716 0.250001 0.633284 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133284 Rb\n0.133285 0.750000 0.366716 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572770 0.440809 0.808498 Br\n0.191502 0.427231 0.559192 Br\n0.559192 0.191503 0.427230 Br\n0.427231 0.559192 0.191502 Br\n0.927231 0.691503 0.059191 Br\n0.059192 0.927231 0.691502 Br\n0.691502 0.059193 0.927231 Br\n0.808499 0.572771 0.440808 Br\n0.440809 0.808499 0.572770 Br\n0.308499 0.940809 0.072769 Br\n0.072770 0.308499 0.940809 Br\n",
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{
"id": "jvasp-66274",
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"structure_string": "Ba4 Cd1 Ru1\n1.0\n0.000000 4.836710 4.836710\n4.836710 0.000000 4.836710\n4.836710 4.836710 0.000000\nBa Cd Ru\n4 1 1\ndirect\n0.122819 0.625727 0.625727 Ba\n0.625727 0.625727 0.625727 Ba\n0.625727 0.122819 0.625727 Ba\n0.625727 0.625727 0.122819 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Ru\n",
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"density_atomic": 0.02651374704955641,
"volume": 226.29770091664142,
"volume_molar": 22.713276809739927,
"formula_full": "Ba4 Cd1 Ru1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66158",
"created_at": "2022-09-04T14:36:12.981379Z",
"updated_at": "2022-09-04T14:36:12.981407Z",
"structure_string": "Ba4 Pd1 Se1\n1.0\n-0.000000 4.836704 4.836704\n4.836704 0.000000 4.836704\n4.836704 4.836704 0.000000\nBa Pd Se\n4 1 1\ndirect\n0.123777 0.625407 0.625407 Ba\n0.625407 0.625407 0.625407 Ba\n0.625407 0.123777 0.625407 Ba\n0.625407 0.625407 0.123777 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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"Pd",
"Se"
],
"chemical_system": "Ba-Pd-Se",
"density": 5.391051968388377,
"density_atomic": 0.026513845721718055,
"volume": 226.2968587421957,
"volume_molar": 22.713192281522318,
"formula_full": "Ba4 Pd1 Se1",
"formula_reduced": "Ba4PdSe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-114556",
"created_at": "2022-09-04T14:38:42.285260Z",
"updated_at": "2022-09-04T14:38:42.285294Z",
"structure_string": "Ba2 Cl2\n1.0\n4.275398 -0.000000 -0.000000\n-0.000000 4.275398 0.000000\n-0.000000 -0.000000 8.253351\nBa Cl\n2 2\ndirect\n0.000000 0.000000 0.765417 Ba\n0.500000 0.500000 0.234582 Ba\n0.000000 0.000000 0.370022 Cl\n0.500000 0.500000 0.629978 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Cl"
],
"chemical_system": "Ba-Cl",
"density": 3.8035501607638085,
"density_atomic": 0.026514080870188608,
"volume": 150.86323450485673,
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"formula_reduced": "BaCl",
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"spacegroup": 129
},
{
"id": "jvasp-69374",
"created_at": "2022-09-04T14:36:04.816626Z",
"updated_at": "2022-09-04T14:36:04.816651Z",
"structure_string": "Ba2 Y1 Mn1\n1.0\n0.000000 4.225103 4.225103\n4.225103 0.000000 4.225103\n4.225103 4.225103 -0.000000\nBa Y Mn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
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],
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"volume": 150.84881320519034,
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"formula_full": "Ba2 Y1 Mn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-115137",
"created_at": "2022-09-04T14:38:45.280302Z",
"updated_at": "2022-09-04T14:38:45.280346Z",
"structure_string": "In2 I1\n1.0\n6.930723 0.455227 0.194721\n1.524804 -3.934711 0.092333\n-2.872002 -1.193432 -4.114047\nIn I\n2 1\ndirect\n0.038188 0.590049 0.505439 In\n0.595728 0.305960 0.069164 In\n0.317126 -0.052131 0.287507 I\n",
"nsites": 3,
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"elements": [
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"I"
],
"chemical_system": "I-In",
"density": 5.233096289760442,
"density_atomic": 0.026516857240746206,
"volume": 113.13557910588871,
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"formula_full": "In2 I1",
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"spacegroup": 12
},
{
"id": "jvasp-76200",
"created_at": "2022-09-04T14:36:14.416989Z",
"updated_at": "2022-09-04T14:36:14.417029Z",
"structure_string": "Rb3 Pt1\n1.0\n5.323143 0.000000 -0.000000\n0.000000 5.323143 0.000000\n0.000000 0.000000 5.323143\nRb Pt\n3 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pt\n",
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"elements": [
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"spacegroup": 221
},
{
"id": "jvasp-79635",
"created_at": "2022-09-04T14:37:17.535105Z",
"updated_at": "2022-09-04T14:37:17.535123Z",
"structure_string": "Rb3 Pt1\n1.0\n5.323143 0.000000 -0.000000\n0.000000 5.323143 0.000000\n0.000000 0.000000 5.323143\nRb Pt\n3 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"density": 4.970388464469818,
"density_atomic": 0.0265189052675769,
"volume": 150.835789020694,
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"formula_full": "Rb3 Pt1",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-69243",
"created_at": "2022-09-04T14:35:45.094577Z",
"updated_at": "2022-09-04T14:35:45.094606Z",
"structure_string": "Ba2 Cd1 Sn1\n1.0\n0.000000 4.224966 4.224966\n4.224966 0.000000 4.224966\n4.224966 4.224966 -0.000000\nBa Cd Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
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],
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"density": 5.568097168131772,
"density_atomic": 0.026519195233797494,
"volume": 150.83413975180454,
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"formula_full": "Ba2 Cd1 Sn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-63977",
"created_at": "2022-09-04T14:36:02.822756Z",
"updated_at": "2022-09-04T14:36:02.822784Z",
"structure_string": "Ba4 Ti1 W1\n1.0\n-0.000000 4.836362 4.836362\n4.836362 -0.000000 4.836362\n4.836362 4.836362 -0.000000\nBa Ti W\n4 1 1\ndirect\n0.123317 0.625561 0.625561 Ba\n0.625561 0.625561 0.625561 Ba\n0.625561 0.123317 0.625561 Ba\n0.625561 0.625561 0.123317 Ba\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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],
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"volume": 226.2488582525796,
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"formula_full": "Ba4 Ti1 W1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66631",
"created_at": "2022-09-04T14:36:16.584042Z",
"updated_at": "2022-09-04T14:36:16.584077Z",
"structure_string": "Ba4 Ta1 Nb1\n1.0\n-0.000000 4.836299 4.836299\n4.836299 0.000000 4.836299\n4.836299 4.836299 -0.000000\nBa Ta Nb\n4 1 1\ndirect\n0.124633 0.625122 0.625122 Ba\n0.625122 0.625122 0.625122 Ba\n0.625122 0.124633 0.625122 Ba\n0.625122 0.625122 0.124633 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Nb\n",
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"volume": 226.24001679753692,
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{
"id": "jvasp-66407",
"created_at": "2022-09-04T14:35:46.302707Z",
"updated_at": "2022-09-04T14:35:46.302732Z",
"structure_string": "Ba4 Fe1 Si1\n1.0\n-0.000000 4.836247 4.836247\n4.836247 0.000000 4.836247\n4.836247 4.836247 0.000000\nBa Fe Si\n4 1 1\ndirect\n0.124108 0.625298 0.625298 Ba\n0.625298 0.625298 0.625298 Ba\n0.625298 0.124108 0.625298 Ba\n0.625298 0.625298 0.124108 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Si\n",
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