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{
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"id": "mp-3879",
"created_at": "2022-09-04T14:39:18.135399Z",
"structure_string": "Ba4 Cu2 F12\n1.0\n2.968154 -8.009896 0.000000\n2.968154 8.009896 0.000000\n0.000000 0.000000 6.068655\nBa Cu F\n4 2 12\ndirect\n0.348890 0.651110 0.500000 Ba\n0.151110 0.848890 0.000000 Ba\n0.651110 0.348890 0.500000 Ba\n0.848890 0.151110 0.000000 Ba\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.118611 0.881389 0.500000 F\n0.381389 0.618611 0.000000 F\n0.881389 0.118611 0.500000 F\n0.618611 0.381389 0.000000 F\n0.288905 0.288905 0.657170 F\n0.211095 0.211095 0.157170 F\n0.002214 0.502214 0.250000 F\n0.497786 0.997786 0.750000 F\n0.997786 0.497786 0.750000 F\n0.502214 0.002214 0.250000 F\n0.711095 0.711095 0.342830 F\n0.788905 0.788905 0.842830 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F",
"density": 5.204328453041972,
"density_atomic": 0.062378762280265475,
"volume": 288.5597492160339,
"volume_molar": 9.654152374718088,
"formula_full": "Ba4 Cu2 F12",
"formula_reduced": "Ba2CuF6",
"formula_anonymous": "AB2C6",
"energy": -99.89120396,
"energy_per_atom": -5.549511331111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.34720396,
"band_gap": 0.6278,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9975124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.808000Z",
"spacegroup": 64
},
{
"id": "mp-703306",
"created_at": "2022-09-04T14:39:18.442605Z",
"structure_string": "Li16 H16 Br8 N8\n1.0\n7.797160 0.000000 0.000000\n0.000000 7.937265 0.000000\n0.000000 0.000000 12.664591\nLi H Br N\n16 16 8 8\ndirect\n0.250000 0.186591 0.874353 Li\n0.250000 0.313409 0.374353 Li\n0.750000 0.813409 0.125647 Li\n0.750000 0.686591 0.625647 Li\n0.250000 0.659921 0.571584 Li\n0.250000 0.840079 0.071584 Li\n0.750000 0.340079 0.428416 Li\n0.750000 0.159921 0.928416 Li\n0.010871 0.191388 0.546070 Li\n0.489129 0.308612 0.046070 Li\n0.510871 0.808612 0.453930 Li\n0.989129 0.691388 0.953930 Li\n0.989129 0.808612 0.453930 Li\n0.510871 0.691388 0.953930 Li\n0.489129 0.191388 0.546070 Li\n0.010871 0.308612 0.046070 Li\n0.994583 0.370751 0.660022 H\n0.505417 0.129249 0.160022 H\n0.494583 0.629249 0.339978 H\n0.005417 0.870751 0.839978 H\n0.005417 0.629249 0.339978 H\n0.494583 0.870751 0.839978 H\n0.505417 0.370751 0.660022 H\n0.994583 0.129249 0.160022 H\n0.991032 0.227492 0.913371 H\n0.508968 0.272508 0.413371 H\n0.491032 0.772508 0.086629 H\n0.008968 0.727492 0.586629 H\n0.008968 0.772508 0.086629 H\n0.491032 0.727492 0.586629 H\n0.508968 0.227492 0.913371 H\n0.991032 0.272508 0.413371 H\n0.250000 0.860565 0.847789 Br\n0.250000 0.639435 0.347789 Br\n0.750000 0.139435 0.152211 Br\n0.750000 0.360565 0.652211 Br\n0.250000 0.363842 0.659806 Br\n0.250000 0.136158 0.159806 Br\n0.750000 0.636158 0.340194 Br\n0.750000 0.863842 0.840194 Br\n0.175886 0.996516 0.484806 N\n0.324114 0.503484 0.984806 N\n0.675886 0.003484 0.515194 N\n0.824114 0.496516 0.015194 N\n0.824114 0.003484 0.515194 N\n0.675886 0.496516 0.015194 N\n0.324114 0.996516 0.484806 N\n0.175886 0.503484 0.984806 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-Li-N",
"density": 1.8611306638445997,
"density_atomic": 0.06124106604947081,
"volume": 783.7877930019275,
"volume_molar": 9.833500865473647,
"formula_full": "Li16 H16 Br8 N8",
"formula_reduced": "Li2H2BrN",
"formula_anonymous": "ABC2D2",
"energy": -182.58750431,
"energy_per_atom": -3.803906339791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.56350431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.897893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.575000Z",
"spacegroup": 62
}
]
}