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"formula_full": "Ca6 Fe2 Rh2 O12",
"formula_reduced": "Ca3FeRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.9311700690909088,
"spacegroup": 167
},
{
"id": "jvasp-8261",
"created_at": "2022-09-04T14:37:09.178741Z",
"updated_at": "2022-09-04T14:37:09.178769Z",
"structure_string": "Ca3 Fe2 N4\n1.0\n4.828606 0.000638 -0.006284\n-0.000790 5.893702 -0.020202\n-2.407214 -2.929145 5.104746\nCa Fe N\n3 2 4\ndirect\n0.305394 0.333613 0.612511 Ca\n0.682248 0.710438 0.366243 Ca\n0.993812 0.287520 0.989363 Ca\n0.609439 0.117393 0.220629 Fe\n0.378171 0.886121 0.758092 Fe\n0.774309 0.221483 0.550348 N\n0.213329 0.660431 0.428394 N\n0.493824 0.781309 0.989389 N\n0.493797 0.239477 0.989332 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"N"
],
"chemical_system": "Ca-Fe-N",
"density": 3.2999352566417124,
"density_atomic": 0.06211271911425709,
"volume": 144.8978587371838,
"volume_molar": 9.695503345976853,
"formula_full": "Ca3 Fe2 N4",
"formula_reduced": "Ca3(FeN2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.355933917777778,
"spacegroup": 44
},
{
"id": "jvasp-56626",
"created_at": "2022-09-04T14:36:34.917717Z",
"updated_at": "2022-09-04T14:36:34.917745Z",
"structure_string": "Ca3 Fe2 Cl2 O5\n1.0\n3.774124 0.000000 -0.610271\n-0.098680 3.772833 -0.610271\n-0.027619 -0.028351 11.804551\nCa Fe Cl O\n3 2 2 5\ndirect\n0.346959 0.346960 0.693920 Ca\n0.653039 0.653040 0.306080 Ca\n0.499999 0.500000 0.000000 Ca\n0.081827 0.081827 0.163653 Fe\n0.918172 0.918172 0.836347 Fe\n0.203711 0.203711 0.407422 Cl\n0.796288 0.796289 0.592578 Cl\n0.410351 0.910351 0.820703 O\n0.910350 0.410351 0.820703 O\n0.589648 0.089648 0.179297 O\n0.089648 0.589648 0.179297 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O",
"density": 3.7849138732961087,
"density_atomic": 0.07144726192460671,
"volume": 167.95605145320698,
"volume_molar": 8.428791527875125,
"formula_full": "Ca3 Fe2 Cl2 O5",
"formula_reduced": "Ca3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 1.6172906579166666,
"spacegroup": 139
}
]
}