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{
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"id": "mp-1211863",
"created_at": "2022-09-04T14:40:55.319846Z",
"structure_string": "K8 Nd4 Br20\n1.0\n8.599150 0.000000 0.000000\n0.000000 9.295791 0.000000\n0.000000 0.000000 13.641043\nK Nd Br\n8 4 20\ndirect\n0.950070 0.005507 0.829003 K\n0.049930 0.994493 0.170997 K\n0.450070 0.994493 0.670997 K\n0.049930 0.505507 0.170997 K\n0.549930 0.005507 0.329003 K\n0.950070 0.494493 0.829003 K\n0.549930 0.494493 0.329003 K\n0.450070 0.505507 0.670997 K\n0.922577 0.750000 0.505692 Nd\n0.077423 0.250000 0.494308 Nd\n0.422577 0.250000 0.994308 Nd\n0.577423 0.750000 0.005692 Nd\n0.126634 0.750000 0.680329 Br\n0.873366 0.250000 0.319671 Br\n0.626634 0.250000 0.819671 Br\n0.373366 0.750000 0.180329 Br\n0.835393 0.043350 0.577358 Br\n0.164607 0.956650 0.422642 Br\n0.335393 0.956650 0.922642 Br\n0.164607 0.543350 0.422642 Br\n0.664607 0.043350 0.077358 Br\n0.835393 0.456650 0.577358 Br\n0.664607 0.456650 0.077358 Br\n0.335393 0.543350 0.922642 Br\n0.575269 0.750000 0.507198 Br\n0.424731 0.250000 0.492802 Br\n0.075269 0.250000 0.992802 Br\n0.924731 0.750000 0.007198 Br\n0.664603 0.750000 0.795108 Br\n0.335397 0.250000 0.204892 Br\n0.164603 0.250000 0.704892 Br\n0.835397 0.750000 0.295108 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Nd",
"Br"
],
"chemical_system": "Br-K-Nd",
"density": 3.7886205684130623,
"density_atomic": 0.029346784634346094,
"volume": 1090.4090652080743,
"volume_molar": 20.520615239572006,
"formula_full": "K8 Nd4 Br20",
"formula_reduced": "K2NdBr5",
"formula_anonymous": "AB2C5",
"energy": -131.18474064,
"energy_per_atom": -4.099523145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.50474064,
"band_gap": 3.9512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0160661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.731000Z",
"spacegroup": 62
},
{
"id": "mp-1208962",
"created_at": "2022-09-04T14:40:55.453064Z",
"structure_string": "Sm4 Ni2 Ru2 O12\n1.0\n5.786384 0.000000 0.000000\n0.000000 5.388834 0.000000\n0.000000 5.341166 7.760472\nSm Ni Ru O\n4 2 2 12\ndirect\n0.428649 0.228852 0.749169 Sm\n0.571351 0.771148 0.250831 Sm\n0.928649 0.771148 0.750831 Sm\n0.071351 0.228852 0.249169 Sm\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.036541 0.355352 0.753801 O\n0.963459 0.644648 0.246199 O\n0.536541 0.644648 0.746199 O\n0.463459 0.355352 0.253801 O\n0.702031 0.869009 0.942289 O\n0.297969 0.130991 0.057711 O\n0.202031 0.130991 0.557711 O\n0.797969 0.869009 0.442289 O\n0.193718 0.747613 0.948210 O\n0.806282 0.252387 0.051790 O\n0.693718 0.252387 0.551790 O\n0.306282 0.747613 0.448210 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Ni",
"Ru",
"O"
],
"chemical_system": "Ni-O-Ru-Sm",
"density": 7.637272809698719,
"density_atomic": 0.08264941853849948,
"volume": 241.98597344860528,
"volume_molar": 7.2863679702656174,
"formula_full": "Sm4 Ni2 Ru2 O12",
"formula_reduced": "Sm2NiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -160.51212757999997,
"energy_per_atom": -8.025606379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.18612758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.852000Z",
"spacegroup": 14
}
]
}