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{
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{
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{
"id": "mp-753385",
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"structure_string": "Li2 Ag4 F8\n1.0\n0.000000 4.681033 4.681033\n4.681033 0.000000 4.681033\n4.681033 4.681033 0.000000\nLi Ag F\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.625000 0.125000 0.625000 Ag\n0.625000 0.625000 0.125000 Ag\n0.125000 0.625000 0.625000 Ag\n0.625000 0.625000 0.625000 Ag\n0.878229 0.365314 0.878229 F\n0.371771 0.371771 0.371771 F\n0.365314 0.878229 0.878229 F\n0.878229 0.878229 0.365314 F\n0.884686 0.371771 0.371771 F\n0.371771 0.371771 0.884686 F\n0.878229 0.878229 0.878229 F\n0.371771 0.884686 0.371771 F\n",
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{
"id": "mp-1215126",
"created_at": "2022-09-04T14:47:19.330895Z",
"structure_string": "Be52 Mo4\n1.0\n-6.803807 -6.803807 0.000000\n-6.803807 0.000000 -6.803807\n0.000000 -6.803807 -6.803807\nBe Mo\n52 4\ndirect\n0.497492 0.497492 0.265721 Be\n0.739296 0.265721 0.497492 Be\n0.265721 0.739296 0.497492 Be\n0.497492 0.265721 0.497492 Be\n0.010704 0.252508 0.484279 Be\n0.252508 0.252508 0.484279 Be\n0.497492 0.497492 0.739296 Be\n0.265721 0.497492 0.739296 Be\n0.252508 0.484279 0.252508 Be\n0.010704 0.484279 0.252508 Be\n0.739296 0.497492 0.265721 Be\n0.252508 0.010704 0.252508 Be\n0.484279 0.010704 0.252508 Be\n0.497492 0.739296 0.497492 Be\n0.484279 0.252508 0.010704 Be\n0.252508 0.252508 0.010704 Be\n0.265721 0.497492 0.497492 Be\n0.497492 0.265721 0.739296 Be\n0.739296 0.497492 0.497492 Be\n0.497492 0.739296 0.265721 Be\n0.252508 0.484279 0.010704 Be\n0.484279 0.252508 0.252508 Be\n0.252508 0.010704 0.484279 Be\n0.010704 0.252508 0.252508 Be\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n0.144782 0.750778 0.750778 Be\n0.353662 0.750778 0.750778 Be\n0.750778 0.353662 0.144782 Be\n0.750778 0.750778 0.144782 Be\n0.396338 0.999222 0.999222 Be\n0.605218 0.999222 0.999222 Be\n0.750778 0.144782 0.353662 Be\n0.750778 0.750778 0.353662 Be\n0.353662 0.144782 0.750778 Be\n0.999222 0.396338 0.605218 Be\n0.144782 0.353662 0.750778 Be\n0.999222 0.605218 0.396338 Be\n0.750778 0.144782 0.750778 Be\n0.396338 0.999222 0.605218 Be\n0.999222 0.999222 0.605218 Be\n0.144782 0.750778 0.353662 Be\n0.999222 0.605218 0.999222 Be\n0.396338 0.605218 0.999222 Be\n0.353662 0.750778 0.144782 Be\n0.999222 0.396338 0.999222 Be\n0.605218 0.396338 0.999222 Be\n0.750778 0.353662 0.750778 Be\n0.605218 0.999222 0.396338 Be\n0.999222 0.999222 0.396338 Be\n0.875000 0.875000 0.875000 Mo\n0.375000 0.875000 0.875000 Mo\n0.875000 0.375000 0.875000 Mo\n0.875000 0.875000 0.375000 Mo\n",
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{
"id": "mp-1980",
"created_at": "2022-09-04T14:47:20.140312Z",
"structure_string": "Yb2 Ni4\n1.0\n0.000000 3.493100 3.493100\n3.493100 0.000000 3.493100\n3.493100 3.493100 0.000000\nYb Ni\n2 4\ndirect\n0.500000 0.500000 0.500000 Yb\n0.750000 0.750000 0.750000 Yb\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
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{
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"structure_string": "Nd4 Zr4 O14\n1.0\n0.000000 5.398653 5.398653\n5.398653 0.000000 5.398653\n5.398653 5.398653 0.000000\nNd Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.125000 0.625000 Zr\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.289567 0.289567 0.710433 O\n0.539567 0.539567 0.960433 O\n0.710433 0.289567 0.710433 O\n0.710433 0.289567 0.289567 O\n0.289567 0.710433 0.710433 O\n0.289567 0.710433 0.289567 O\n0.710433 0.710433 0.289567 O\n0.960433 0.539567 0.539567 O\n0.539567 0.960433 0.960433 O\n0.960433 0.960433 0.539567 O\n0.960433 0.539567 0.960433 O\n0.539567 0.960433 0.539567 O\n",
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{
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{
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"structure_string": "Ho4 Bi4 O14\n1.0\n0.000000 5.455130 5.455130\n5.455130 0.000000 5.455130\n5.455130 5.455130 0.000000\nHo Bi O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.625000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.271691 0.728309 0.728309 O\n0.521691 0.978309 0.978309 O\n0.271691 0.728309 0.271691 O\n0.728309 0.271691 0.728309 O\n0.728309 0.728309 0.271691 O\n0.000000 0.000000 0.000000 O\n0.271691 0.271691 0.728309 O\n0.978309 0.521691 0.978309 O\n0.250000 0.250000 0.250000 O\n0.521691 0.521691 0.978309 O\n0.978309 0.978309 0.521691 O\n0.521691 0.978309 0.521691 O\n0.728309 0.271691 0.271691 O\n0.978309 0.521691 0.521691 O\n",
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.39010227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.560000Z",
"spacegroup": 227
},
{
"id": "mp-1211680",
"created_at": "2022-09-04T14:47:21.191169Z",
"structure_string": "K8 Al4 O2\n1.0\n0.000000 6.448615 6.448615\n6.448615 0.000000 6.448615\n6.448615 6.448615 0.000000\nK Al O\n8 4 2\ndirect\n0.378138 0.378138 0.378138 K\n0.378138 0.378138 0.865585 K\n0.378138 0.865585 0.378138 K\n0.871862 0.871862 0.384415 K\n0.871862 0.871862 0.871862 K\n0.865585 0.378138 0.378138 K\n0.871862 0.384415 0.871862 K\n0.384415 0.871862 0.871862 K\n0.125000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 1.4016550352439499,
"density_atomic": 0.026103497021028946,
"volume": 536.3266074549941,
"volume_molar": 23.070245167337433,
"formula_full": "K8 Al4 O2",
"formula_reduced": "K4Al2O",
"formula_anonymous": "AB2C4",
"energy": -33.51769573,
"energy_per_atom": -2.3941211235714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.14369573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7137734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.518000Z",
"spacegroup": 227
}
]
}