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{
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{
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{
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{
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"id": "mp-1112362",
"created_at": "2022-09-04T14:39:30.293227Z",
"structure_string": "Cs3 Pr1 Cl6\n1.0\n0.000000 6.044012 6.044012\n6.044012 0.000000 6.044012\n6.044012 6.044012 0.000000\nCs Pr Cl\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pr\n0.771797 0.228203 0.228203 Cl\n0.228203 0.771797 0.771797 Cl\n0.228203 0.771797 0.228203 Cl\n0.771797 0.228203 0.771797 Cl\n0.228203 0.228203 0.771797 Cl\n0.771797 0.771797 0.228203 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Pr",
"Cl"
],
"chemical_system": "Cl-Cs-Pr",
"density": 2.829166184636586,
"density_atomic": 0.022646132841338852,
"volume": 441.57649652861414,
"volume_molar": 26.59235818402966,
"formula_full": "Cs3 Pr1 Cl6",
"formula_reduced": "Cs3PrCl6",
"formula_anonymous": "AB3C6",
"energy": -43.11250518,
"energy_per_atom": -4.311250518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.42850518,
"band_gap": 4.7154,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.179000Z",
"spacegroup": 225
},
{
"id": "mp-11923",
"created_at": "2022-09-04T14:39:22.133289Z",
"structure_string": "Rb4 Ta2 Cu2 S8\n1.0\n0.000000 6.920789 12.163254\n2.806316 0.000000 12.163254\n2.806316 6.920789 0.000000\nRb Ta Cu S\n4 2 2 8\ndirect\n0.822488 0.822488 0.177512 Rb\n0.177512 0.177512 0.822488 Rb\n0.427512 0.427512 0.072488 Rb\n0.072488 0.072488 0.427512 Rb\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.533839 0.859229 0.157158 S\n0.449774 0.157158 0.859229 S\n0.800226 0.092842 0.390771 S\n0.716161 0.390771 0.092842 S\n0.390771 0.716161 0.800226 S\n0.092842 0.800226 0.716161 S\n0.157158 0.449774 0.533839 S\n0.859229 0.533839 0.449774 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-Rb-S-Ta",
"density": 3.8217130043772376,
"density_atomic": 0.03386476216480875,
"volume": 472.46751423007845,
"volume_molar": 17.782911720130222,
"formula_full": "Rb4 Ta2 Cu2 S8",
"formula_reduced": "Rb2TaCuS4",
"formula_anonymous": "ABC2D4",
"energy": -90.52898948,
"energy_per_atom": -5.6580618425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.50498948,
"band_gap": 2.3398000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.783000Z",
"spacegroup": 70
}
]
}