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{
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{
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{
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{
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"chemical_system": "Li-O-Ta",
"density": 4.429785747887919,
"density_atomic": 0.09925413347573837,
"volume": 110.82661864847003,
"volume_molar": 6.067395431417523,
"formula_full": "Li5 Ta1 O5",
"formula_reduced": "Li5TaO5",
"formula_anonymous": "AB5C5",
"energy": -75.33864094,
"energy_per_atom": -6.8489673581818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.90364094,
"band_gap": 3.4293000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.814000Z",
"spacegroup": 12
},
{
"id": "mp-1210334",
"created_at": "2022-09-04T14:43:03.516627Z",
"structure_string": "Nd4 N8 Cl20\n1.0\n0.000000 0.000000 -10.242059\n0.000000 -8.333170 0.000000\n-9.807860 0.000000 0.000000\nNd N Cl\n4 8 20\ndirect\n0.550022 0.750000 0.968684 Nd\n0.449978 0.250000 0.031316 Nd\n0.050022 0.250000 0.531316 Nd\n0.949978 0.750000 0.468684 Nd\n0.451845 0.412477 0.594659 N\n0.548155 0.587523 0.405341 N\n0.951845 0.587523 0.905341 N\n0.548155 0.912477 0.405341 N\n0.048155 0.412477 0.094659 N\n0.451845 0.087523 0.594659 N\n0.048155 0.087523 0.094659 N\n0.951845 0.912477 0.905341 N\n0.416927 0.750000 0.741109 Cl\n0.583073 0.250000 0.258891 Cl\n0.916927 0.250000 0.758891 Cl\n0.083073 0.750000 0.241109 Cl\n0.646273 0.447949 0.929126 Cl\n0.353727 0.552051 0.070874 Cl\n0.146273 0.552051 0.570874 Cl\n0.353727 0.947949 0.070874 Cl\n0.853727 0.447949 0.429126 Cl\n0.646273 0.052051 0.929126 Cl\n0.853727 0.052051 0.429126 Cl\n0.146273 0.947949 0.570874 Cl\n0.000646 0.750000 0.958028 Cl\n0.999354 0.250000 0.041972 Cl\n0.500646 0.250000 0.541972 Cl\n0.499354 0.750000 0.458028 Cl\n0.788763 0.750000 0.735813 Cl\n0.211237 0.250000 0.264187 Cl\n0.288763 0.250000 0.764187 Cl\n0.711237 0.750000 0.235813 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 2.7733829707214204,
"density_atomic": 0.03822770318835319,
"volume": 837.0892659266387,
"volume_molar": 15.753341837797784,
"formula_full": "Nd4 N8 Cl20",
"formula_reduced": "NdN2Cl5",
"formula_anonymous": "AB2C5",
"energy": -138.62477719,
"energy_per_atom": -4.3320242871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -126.34477719,
"band_gap": 0.1397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.083000Z",
"spacegroup": 62
}
]
}