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{
"id": "mp-504264",
"created_at": "2022-09-04T14:42:44.566382Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n9.253731 0.000000 0.000000\n0.000000 4.874579 0.000000\n0.000000 4.102240 6.408510\nLi Cu P O\n4 4 4 16\ndirect\n0.351401 0.344548 0.681432 Li\n0.851401 0.655452 0.818568 Li\n0.148599 0.344548 0.181432 Li\n0.648599 0.655452 0.318568 Li\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.174358 0.854056 0.681321 P\n0.674358 0.145944 0.818679 P\n0.325642 0.854056 0.181321 P\n0.825642 0.145944 0.318679 P\n0.118692 0.176414 0.489300 O\n0.595302 0.231436 0.614068 O\n0.153941 0.553501 0.663256 O\n0.339979 0.904141 0.700139 O\n0.839979 0.095859 0.799861 O\n0.653941 0.446499 0.836744 O\n0.095302 0.768564 0.885932 O\n0.381308 0.176414 0.989300 O\n0.618692 0.823586 0.010700 O\n0.904698 0.231436 0.114068 O\n0.346059 0.553501 0.163256 O\n0.160021 0.904141 0.200139 O\n0.660021 0.095859 0.299861 O\n0.846059 0.446499 0.336744 O\n0.404698 0.768564 0.385932 O\n0.881308 0.823586 0.510700 O\n",
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{
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{
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{
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"structure_string": "Ce1 Ni2 Ge2\n1.0\n-2.067940 2.067940 4.878084\n2.067940 -2.067940 4.878084\n2.067940 2.067940 -4.878084\nCe Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.630074 0.630074 0.000000 Ge\n0.369926 0.369926 0.000000 Ge\n",
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{
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{
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"structure_string": "Li1 Cu1 S2\n1.0\n1.710553 3.866076 0.000000\n-1.710553 3.866076 0.000000\n0.000000 2.801074 5.372651\nLi Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.873162 0.873162 0.265665 S\n0.126838 0.126838 0.734335 S\n",
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{
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{
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"id": "mp-1349",
"created_at": "2022-09-04T14:42:44.652681Z",
"structure_string": "Sr2 Pt4\n1.0\n0.000000 3.946545 3.946545\n3.946545 0.000000 3.946545\n3.946545 3.946545 0.000000\nSr Pt\n2 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Pt"
],
"chemical_system": "Pt-Sr",
"density": 12.907233236122485,
"density_atomic": 0.04880564731446256,
"volume": 122.93659300000765,
"volume_molar": 12.339024460014613,
"formula_full": "Sr2 Pt4",
"formula_reduced": "SrPt2",
"formula_anonymous": "AB2",
"energy": -32.77729313,
"energy_per_atom": -5.4628821883333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.77729313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.180000Z",
"spacegroup": 227
},
{
"id": "mp-674149",
"created_at": "2022-09-04T14:42:44.673658Z",
"structure_string": "Ru4 Pb4 O13\n1.0\n0.000000 5.189738 5.189738\n5.189738 0.000000 5.189738\n5.189738 5.189738 0.000000\nRu Pb O\n4 4 13\ndirect\n0.875086 0.374741 0.875086 Ru\n0.875086 0.875086 0.374741 Ru\n0.875086 0.875086 0.875086 Ru\n0.374741 0.875086 0.875086 Ru\n0.880709 0.373097 0.373097 Pb\n0.373097 0.373097 0.373097 Pb\n0.373097 0.373097 0.880709 Pb\n0.373097 0.880709 0.373097 Pb\n0.197858 0.802142 0.802142 O\n0.197858 0.802142 0.197858 O\n0.554527 0.945473 0.945473 O\n0.554527 0.945473 0.554527 O\n0.945473 0.945473 0.554527 O\n0.802142 0.802142 0.197858 O\n0.554527 0.554527 0.945473 O\n0.802142 0.197858 0.802142 O\n0.802142 0.197858 0.197858 O\n0.945473 0.554527 0.945473 O\n0.945473 0.554527 0.554527 O\n0.197858 0.197858 0.802142 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ru",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ru",
"density": 8.559897058649845,
"density_atomic": 0.07511955368498432,
"volume": 279.55437658833824,
"volume_molar": 8.016741932804866,
"formula_full": "Ru4 Pb4 O13",
"formula_reduced": "Ru4Pb4O13",
"formula_anonymous": "A4B4C13",
"energy": -148.12901943,
"energy_per_atom": -7.05376283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.19801943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0826465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.763000Z",
"spacegroup": 216
}
]
}