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{
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"structure_string": "Ca2 La2 Mn2 Ru2 O12\n1.0\n5.558990 0.000000 -0.025136\n0.000000 5.716248 0.000000\n0.011592 0.000000 7.921449\nCa La Mn Ru O\n2 2 2 2 12\ndirect\n0.484636 0.555665 0.250358 Ca\n0.984636 0.944335 0.750358 Ca\n0.011441 0.046832 0.250735 La\n0.511441 0.453168 0.750735 La\n0.000370 0.501610 0.499487 Mn\n0.500370 0.998390 0.999487 Mn\n0.000164 0.500753 0.000804 Ru\n0.500164 0.999247 0.500804 Ru\n0.093839 0.533439 0.759612 O\n0.196264 0.785322 0.052854 O\n0.216564 0.798612 0.449822 O\n0.288876 0.305935 0.050888 O\n0.309562 0.286828 0.445884 O\n0.398284 0.030477 0.739555 O\n0.593839 0.966561 0.259612 O\n0.696264 0.714678 0.552854 O\n0.716564 0.701388 0.949822 O\n0.788876 0.194065 0.550888 O\n0.809562 0.213172 0.945884 O\n0.898284 0.469523 0.239555 O\n",
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"nelements": 5,
"elements": [
"K",
"Ba",
"La",
"Mn",
"O"
],
"chemical_system": "Ba-K-La-Mn-O",
"density": 4.927763716868012,
"density_atomic": 0.06364550858732886,
"volume": 157.1202779576954,
"volume_molar": 9.46200430111567,
"formula_full": "K1 Ba1 La1 Mn1 O6",
"formula_reduced": "KBaLaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -70.57614199000001,
"energy_per_atom": -7.057614199000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.78614199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.371000Z",
"spacegroup": 216
},
{
"id": "mp-1105240",
"created_at": "2022-09-04T14:43:23.711231Z",
"structure_string": "K2 Nd2 Mn2 W2 O12\n1.0\n5.662192 0.000000 -0.055427\n0.000000 5.758181 0.000000\n0.003698 0.000000 8.270383\nK Nd Mn W O\n2 2 2 2 12\ndirect\n0.245325 0.753420 0.001989 K\n0.754675 0.253420 0.998011 K\n0.255129 0.822633 0.500965 Nd\n0.744871 0.322633 0.499035 Nd\n0.747572 0.777952 0.246469 Mn\n0.252428 0.277952 0.753531 Mn\n0.760661 0.769018 0.748851 W\n0.239339 0.269018 0.251149 W\n0.551930 0.033243 0.687849 O\n0.448070 0.533243 0.312151 O\n0.516433 0.065977 0.313374 O\n0.483567 0.565977 0.686626 O\n0.963717 0.459964 0.245739 O\n0.036283 0.959964 0.754261 O\n0.940054 0.483675 0.757770 O\n0.059946 0.983675 0.242230 O\n0.836243 0.740465 0.504690 O\n0.163757 0.240465 0.495310 O\n0.708496 0.777053 0.972056 O\n0.291504 0.277053 0.027944 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Nd",
"Mn",
"W",
"O"
],
"chemical_system": "K-Mn-Nd-O-W",
"density": 6.381277310621236,
"density_atomic": 0.07417073259792202,
"volume": 269.6481388207338,
"volume_molar": 8.119295238252397,
"formula_full": "K2 Nd2 Mn2 W2 O12",
"formula_reduced": "KNdMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -168.4389867,
"energy_per_atom": -8.421949334999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.9829867,
"band_gap": 2.6477,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.979000Z",
"spacegroup": 4
}
]
}