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{
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{
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{
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"created_at": "2022-09-04T14:45:56.041515Z",
"structure_string": "Bi6 As4 Pb1 O20\n1.0\n7.183207 -0.022053 -0.508913\n-3.141104 6.984409 -2.293604\n0.044673 0.004723 9.506945\nBi As Pb O\n6 4 1 20\ndirect\n0.336047 0.121996 0.514511 Bi\n0.663953 0.878004 0.485489 Bi\n0.439913 0.799052 0.085281 Bi\n0.560087 0.200948 0.914719 Bi\n0.801793 0.293188 0.324193 Bi\n0.198207 0.706812 0.675807 Bi\n0.047369 0.273336 0.758863 As\n0.952631 0.726664 0.241137 As\n0.349447 0.401545 0.257303 As\n0.650553 0.598455 0.742697 As\n0.000000 0.000000 0.000000 Pb\n0.116912 0.250967 0.279921 O\n0.883088 0.749033 0.720079 O\n0.150777 0.519554 0.836914 O\n0.849223 0.480446 0.163086 O\n0.667377 0.092984 0.100896 O\n0.332623 0.907016 0.899104 O\n0.552291 0.029129 0.364145 O\n0.447709 0.970871 0.635855 O\n0.371728 0.634330 0.310243 O\n0.628272 0.365670 0.689757 O\n0.227626 0.176766 0.755026 O\n0.772374 0.823234 0.244974 O\n0.539616 0.386967 0.367156 O\n0.460384 0.613033 0.632844 O\n0.061993 0.800014 0.428368 O\n0.938007 0.199986 0.571632 O\n0.130501 0.830503 0.144227 O\n0.869499 0.169497 0.855773 O\n0.351938 0.317967 0.069074 O\n0.648062 0.682033 0.930926 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Bi",
"As",
"Pb",
"O"
],
"chemical_system": "As-Bi-O-Pb",
"density": 7.25031414781388,
"density_atomic": 0.06505011942725582,
"volume": 476.5556200810154,
"volume_molar": 9.257693626119217,
"formula_full": "Bi6 As4 Pb1 O20",
"formula_reduced": "Bi6As4PbO20",
"formula_anonymous": "AB4C6D20",
"energy": -199.32440598,
"energy_per_atom": -6.4298195477419355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.58440598,
"band_gap": 2.9694000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.264000Z",
"spacegroup": 2
},
{
"id": "mp-21907",
"created_at": "2022-09-04T14:45:56.601501Z",
"structure_string": "Nb2 Si2 As2\n1.0\n3.516515 0.000000 0.000000\n0.000000 3.516515 0.000000\n0.000000 0.000000 7.970486\nNb Si As\n2 2 2\ndirect\n0.000000 0.500000 0.746229 Nb\n0.500000 0.000000 0.253771 Nb\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.611285 As\n0.000000 0.500000 0.388715 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nb",
"Si",
"As"
],
"chemical_system": "As-Nb-Si",
"density": 6.6013636939969045,
"density_atomic": 0.06087535383518456,
"volume": 98.56205544602744,
"volume_molar": 9.89257619151503,
"formula_full": "Nb2 Si2 As2",
"formula_reduced": "NbSiAs",
"formula_anonymous": "ABC",
"energy": -43.78505031,
"energy_per_atom": -7.297508385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.92705031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.261000Z",
"spacegroup": 129
}
]
}