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{
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{
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{
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{
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"structure_string": "Co12 B4\n1.0\n4.408027 0.000000 0.000000\n0.000000 5.150889 0.000000\n0.000000 0.000000 6.618872\nCo B\n12 4\ndirect\n0.650208 0.815819 0.940703 Co\n0.150208 0.684181 0.059297 Co\n0.849792 0.315819 0.559297 Co\n0.349792 0.184181 0.440703 Co\n0.865927 0.024247 0.250000 Co\n0.365927 0.475753 0.750000 Co\n0.634073 0.524247 0.250000 Co\n0.134073 0.975753 0.750000 Co\n0.650208 0.815819 0.559297 Co\n0.150208 0.684181 0.440703 Co\n0.849792 0.315819 0.940703 Co\n0.349792 0.184181 0.059297 Co\n0.561711 0.120352 0.750000 B\n0.061711 0.379648 0.250000 B\n0.938289 0.620352 0.750000 B\n0.438289 0.879648 0.250000 B\n",
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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-1195999",
"created_at": "2022-09-04T14:48:19.656903Z",
"structure_string": "Cs8 Cd4 P8 O28\n1.0\n5.571975 0.000000 0.000000\n0.000000 10.245317 0.000000\n0.000000 0.000000 16.908964\nCs Cd P O\n8 4 8 28\ndirect\n0.250000 0.352195 0.921618 Cs\n0.250000 0.147805 0.421618 Cs\n0.750000 0.647805 0.078382 Cs\n0.750000 0.852195 0.578382 Cs\n0.250000 0.476136 0.610432 Cs\n0.250000 0.023864 0.110432 Cs\n0.750000 0.523864 0.389568 Cs\n0.750000 0.976136 0.889568 Cs\n0.250000 0.111862 0.689283 Cd\n0.250000 0.388138 0.189283 Cd\n0.750000 0.888138 0.310717 Cd\n0.750000 0.611862 0.810717 Cd\n0.750000 0.233562 0.588644 P\n0.750000 0.266438 0.088644 P\n0.250000 0.766438 0.411356 P\n0.250000 0.733562 0.911356 P\n0.750000 0.272021 0.762621 P\n0.750000 0.227979 0.262621 P\n0.250000 0.727979 0.237379 P\n0.250000 0.772021 0.737379 P\n0.750000 0.324298 0.671000 O\n0.750000 0.175702 0.171000 O\n0.250000 0.675702 0.329000 O\n0.250000 0.824298 0.829000 O\n0.521650 0.191003 0.776502 O\n0.978350 0.308997 0.276502 O\n0.021650 0.808997 0.223498 O\n0.478350 0.691003 0.723498 O\n0.478350 0.808997 0.223498 O\n0.021650 0.691003 0.723498 O\n0.978350 0.191003 0.776502 O\n0.521650 0.308997 0.276502 O\n0.750000 0.396787 0.812359 O\n0.750000 0.103213 0.312359 O\n0.250000 0.603213 0.187641 O\n0.250000 0.896787 0.687641 O\n0.520915 0.150039 0.591563 O\n0.979085 0.349961 0.091563 O\n0.020915 0.849961 0.408437 O\n0.479085 0.650039 0.908437 O\n0.479085 0.849961 0.408437 O\n0.020915 0.650039 0.908437 O\n0.979085 0.150039 0.591563 O\n0.520915 0.349961 0.091563 O\n0.750000 0.335716 0.523375 O\n0.750000 0.164284 0.023375 O\n0.250000 0.664284 0.476625 O\n0.250000 0.835716 0.976625 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-Cs-O-P",
"density": 3.7995011776141494,
"density_atomic": 0.04972670446877147,
"volume": 965.2761129614804,
"volume_molar": 12.110476301082699,
"formula_full": "Cs8 Cd4 P8 O28",
"formula_reduced": "Cs2CdP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -314.39491979,
"energy_per_atom": -6.549894162291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.15891979,
"band_gap": 3.3607,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.014874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:05.437000Z",
"spacegroup": 62
}
]
}