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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:50.378931Z",
"structure_string": "Ba4 Bi4 B4 O16\n1.0\n5.202348 0.000000 0.000000\n0.000000 8.816725 0.000000\n0.000000 0.000000 9.863754\nBa Bi B O\n4 4 4 16\ndirect\n0.250000 0.008380 0.816962 Ba\n0.750000 0.491620 0.316962 Ba\n0.750000 0.991620 0.183038 Ba\n0.250000 0.508380 0.683038 Ba\n0.750000 0.304909 0.938724 Bi\n0.250000 0.695091 0.061276 Bi\n0.250000 0.195091 0.438724 Bi\n0.750000 0.804909 0.561276 Bi\n0.750000 0.199933 0.556145 B\n0.250000 0.800067 0.443855 B\n0.250000 0.300067 0.056145 B\n0.750000 0.699933 0.943855 B\n0.986530 0.706358 0.877260 O\n0.250000 0.811897 0.585408 O\n0.013470 0.793642 0.377260 O\n0.513470 0.706358 0.877260 O\n0.486530 0.793642 0.377260 O\n0.750000 0.574561 0.583873 O\n0.750000 0.688103 0.085408 O\n0.750000 0.188103 0.414592 O\n0.013470 0.293642 0.122740 O\n0.513470 0.206358 0.622740 O\n0.750000 0.074561 0.916127 O\n0.250000 0.925439 0.083873 O\n0.986530 0.206358 0.622740 O\n0.250000 0.425439 0.416127 O\n0.486530 0.293642 0.122740 O\n0.250000 0.311897 0.914592 O\n",
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{
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{
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"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n4.368701 0.000000 0.000000\n0.000000 4.368701 0.000000\n0.000000 0.000000 17.541550\nBa Bi Pb O\n4 1 3 12\ndirect\n0.500000 0.500000 0.869411 Ba\n0.500000 0.500000 0.623484 Ba\n0.500000 0.500000 0.376516 Ba\n0.500000 0.500000 0.130589 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.748888 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.251112 Pb\n0.000000 0.500000 0.753123 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.246877 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.753123 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.246877 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.876207 O\n0.000000 0.000000 0.625430 O\n0.000000 0.000000 0.374570 O\n0.000000 0.000000 0.123793 O\n",
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"nelements": 4,
"elements": [
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"Pb",
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],
"chemical_system": "Ba-Bi-O-Pb",
"density": 7.796437603534869,
"density_atomic": 0.05973892262502968,
"volume": 334.790102016676,
"volume_molar": 10.080765596995915,
"formula_full": "Ba4 Bi1 Pb3 O12",
"formula_reduced": "Ba4Bi(PbO4)3",
"formula_anonymous": "AB3C4D12",
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"energy_per_atom": -6.232427224,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -116.40454448,
"band_gap": 0.3070999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.890000Z",
"spacegroup": 123
},
{
"id": "mp-1228269",
"created_at": "2022-09-04T14:47:25.903658Z",
"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n3.081620 5.350200 0.000000\n-3.081620 5.350200 0.000000\n0.000000 3.481949 10.122532\nBa Bi Pb O\n4 1 3 12\ndirect\n0.377457 0.377457 0.371138 Ba\n0.877146 0.877146 0.874182 Ba\n0.622543 0.622543 0.628862 Ba\n0.122854 0.122854 0.125818 Ba\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Pb\n0.249011 0.249011 0.751665 Pb\n0.750989 0.750989 0.248335 Pb\n0.357741 0.859369 0.361107 O\n0.856088 0.357422 0.856612 O\n0.140631 0.642259 0.638893 O\n0.642578 0.143912 0.143388 O\n0.859369 0.357741 0.361107 O\n0.357422 0.856088 0.856612 O\n0.642259 0.140631 0.638893 O\n0.143912 0.642578 0.143388 O\n0.154283 0.154283 0.593704 O\n0.656069 0.656069 0.093797 O\n0.845717 0.845717 0.406296 O\n0.343931 0.343931 0.906203 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Bi-O-Pb",
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"density_atomic": 0.059918611457050255,
"volume": 333.7861060805127,
"volume_molar": 10.050534572745697,
"formula_full": "Ba4 Bi1 Pb3 O12",
"formula_reduced": "Ba4Bi(PbO4)3",
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"formation_energy": null,
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"energy_uncorrected": -116.82842764,
"band_gap": 0.4868999999999994,
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"total_magnetization": 0.0017191,
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"updated_at": "2021-11-28T01:38:06.191000Z",
"spacegroup": 12
}
]
}