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{
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{
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{
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{
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{
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"structure_string": "Ca10 Co2 N8\n1.0\n7.846309 0.000000 0.000000\n0.000000 7.388062 0.000000\n0.000000 0.000000 5.894914\nCa Co N\n10 2 8\ndirect\n0.549059 0.505150 0.245481 Ca\n0.950941 0.505150 0.245481 Ca\n0.549059 0.994850 0.245481 Ca\n0.950941 0.994850 0.245481 Ca\n0.450941 0.494850 0.754519 Ca\n0.049059 0.494850 0.754519 Ca\n0.450941 0.005150 0.754519 Ca\n0.049059 0.005150 0.754519 Ca\n0.750000 0.750000 0.694235 Ca\n0.250000 0.250000 0.305765 Ca\n0.750000 0.250000 0.726744 Co\n0.250000 0.750000 0.273256 Co\n0.750000 0.021830 0.912380 N\n0.750000 0.478170 0.912380 N\n0.250000 0.978170 0.087620 N\n0.250000 0.521830 0.087620 N\n0.489417 0.750000 0.492737 N\n0.010583 0.750000 0.492737 N\n0.510583 0.250000 0.507263 N\n0.989417 0.250000 0.507263 N\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.81341555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.958000Z",
"spacegroup": 15
},
{
"id": "mp-1223422",
"created_at": "2022-09-04T14:43:53.831930Z",
"structure_string": "La10 Zn1 Pb5\n1.0\n0.000000 0.000000 6.426176\n-6.444936 6.444936 3.213088\n-6.444936 -6.444936 -3.213088\nLa Zn Pb\n10 1 5\ndirect\n0.250000 0.500000 0.500000 La\n0.750000 0.500000 0.500000 La\n0.423884 0.866252 0.702412 La\n0.587725 0.133748 0.297588 La\n0.912275 0.297588 0.133748 La\n0.076116 0.702412 0.866252 La\n0.721472 0.702412 0.133748 La\n0.290136 0.297588 0.866252 La\n0.778528 0.133748 0.702412 La\n0.209864 0.866252 0.297588 La\n0.750000 0.000000 0.000000 Zn\n0.338203 0.500000 0.176405 Pb\n0.661797 0.500000 0.823595 Pb\n0.838203 0.823595 0.500000 Pb\n0.161797 0.176405 0.500000 Pb\n0.250000 0.000000 0.000000 Pb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Zn",
"Pb"
],
"chemical_system": "La-Pb-Zn",
"density": 7.746570611184828,
"density_atomic": 0.029970925426589967,
"volume": 533.8507160611373,
"volume_molar": 20.09327598091851,
"formula_full": "La10 Zn1 Pb5",
"formula_reduced": "La10ZnPb5",
"formula_anonymous": "AB5C10",
"energy": -77.06580427,
"energy_per_atom": -4.816612766875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.06580427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7852879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.306000Z",
"spacegroup": 97
}
]
}