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{
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{
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{
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{
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{
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"id": "mp-20079",
"created_at": "2022-09-04T14:39:06.005551Z",
"structure_string": "Ca4 Pb4 O12\n1.0\n5.760383 0.000000 0.000000\n0.000000 5.981778 0.000000\n0.000000 0.000000 8.273814\nCa Pb O\n4 4 12\ndirect\n0.984185 0.058662 0.250000 Ca\n0.484185 0.441338 0.750000 Ca\n0.515815 0.558662 0.250000 Ca\n0.015815 0.941338 0.750000 Ca\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.688714 0.306607 0.432750 O\n0.188714 0.193393 0.567250 O\n0.811286 0.806607 0.067250 O\n0.311286 0.693393 0.932750 O\n0.311286 0.693393 0.567250 O\n0.811286 0.806607 0.432750 O\n0.188714 0.193393 0.932750 O\n0.688714 0.306607 0.067250 O\n0.128418 0.436802 0.250000 O\n0.628418 0.063198 0.750000 O\n0.371582 0.936802 0.250000 O\n0.871582 0.563198 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb",
"density": 6.879393112892425,
"density_atomic": 0.07015240930953733,
"volume": 285.0935583944509,
"volume_molar": 8.584367692103315,
"formula_full": "Ca4 Pb4 O12",
"formula_reduced": "CaPbO3",
"formula_anonymous": "ABC3",
"energy": -125.71279973,
"energy_per_atom": -6.2856399865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.46879973,
"band_gap": 0.9331999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.112000Z",
"spacegroup": 62
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}