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"nsites": 5,
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"elements": [
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],
"chemical_system": "B-Cd-O",
"density": 6.621547143902192,
"density_atomic": 0.11644621651924023,
"volume": 42.938277854427824,
"volume_molar": 5.1716070646271035,
"formula_full": "Cd1 B1 O3",
"formula_reduced": "CdBO3",
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"energy_uncorrected": -25.36410518,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.6728093,
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"updated_at": "2021-11-28T01:36:56.140000Z",
"spacegroup": 221
},
{
"id": "mp-540924",
"created_at": "2022-09-04T14:47:12.605025Z",
"structure_string": "Nb4 Te4 I12\n1.0\n7.897816 0.000000 0.000000\n0.000000 7.469614 0.000000\n0.000000 2.548998 13.465807\nNb Te I\n4 4 12\ndirect\n0.637454 0.065551 0.845513 Nb\n0.637454 0.934449 0.654487 Nb\n0.362546 0.934449 0.154487 Nb\n0.362546 0.065551 0.345513 Nb\n0.893493 0.829202 0.805819 Te\n0.893493 0.170798 0.694181 Te\n0.106507 0.170798 0.194181 Te\n0.106507 0.829202 0.305819 Te\n0.673978 0.849603 0.045736 I\n0.673978 0.150397 0.454264 I\n0.326022 0.150397 0.954264 I\n0.326022 0.849603 0.545736 I\n0.791609 0.349524 0.920695 I\n0.791609 0.650476 0.579305 I\n0.208391 0.650476 0.079305 I\n0.208391 0.349524 0.420695 I\n0.438883 0.248740 0.688734 I\n0.438883 0.751260 0.811266 I\n0.561117 0.751260 0.311266 I\n0.561117 0.248740 0.188734 I\n",
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"elements": [
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"chemical_system": "I-Nb-Te",
"density": 5.026952707109515,
"density_atomic": 0.025176330944244416,
"volume": 794.3969295721472,
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"formula_full": "Nb4 Te4 I12",
"formula_reduced": "NbTeI3",
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"updated_at": "2021-11-28T01:37:57.238000Z",
"spacegroup": 13
},
{
"id": "mp-754816",
"created_at": "2022-09-04T14:45:13.201151Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.330270 0.000000 0.000000\n0.000000 5.353386 0.000000\n0.000000 0.000000 7.896101\nLi Fe F\n4 4 12\ndirect\n0.024842 0.016493 0.250000 Li\n0.475158 0.516493 0.750000 Li\n0.524842 0.483507 0.250000 Li\n0.975158 0.983507 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.105253 0.633602 0.750000 F\n0.169998 0.163229 0.925444 F\n0.169998 0.163229 0.574556 F\n0.330002 0.663229 0.074556 F\n0.330002 0.663229 0.425444 F\n0.394747 0.133602 0.250000 F\n0.605253 0.866398 0.750000 F\n0.669998 0.336771 0.574556 F\n0.669998 0.336771 0.925444 F\n0.830002 0.836771 0.074556 F\n0.830002 0.836771 0.425444 F\n0.894747 0.366398 0.250000 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.531078082714771,
"density_atomic": 0.08876454548680682,
"volume": 225.31518513743333,
"volume_molar": 6.784398801315416,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -120.0973219,
"energy_per_atom": -6.004866095,
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"band_gap": 3.3132,
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"total_magnetization": 16.0000017,
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"updated_at": "2021-11-28T01:36:52.165000Z",
"spacegroup": 62
}
]
}