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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.998000Z",
"spacegroup": 63
},
{
"id": "mp-1233184",
"created_at": "2022-09-04T14:47:02.752519Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.893470 0.154023 0.184380\n-2.834669 6.189972 -1.738232\n0.293163 0.159084 8.929166\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.126106 0.235502 0.470365 K\n0.996809 0.809736 0.634965 K\n0.690551 0.613453 0.366196 Ca\n0.154740 0.289168 0.940743 Nd\n0.547305 0.109356 0.179554 Nd\n0.456093 0.821840 0.786020 Nd\n0.890785 0.750450 0.040677 Nd\n0.689657 0.324363 0.698768 Nb\n0.250413 0.647108 0.279445 Nb\n0.021141 0.531926 0.813808 O\n0.160774 0.886979 0.287870 O\n0.257989 0.988979 0.976392 O\n0.809558 0.104553 0.699201 O\n0.634985 0.851307 0.262318 O\n0.775276 0.007905 0.980784 O\n0.359069 0.135556 0.718968 O\n0.925019 0.458720 0.170595 O\n0.704378 0.363274 0.496188 O\n0.375297 0.669401 0.503011 O\n0.369873 0.395317 0.195127 O\n0.575016 0.551407 0.834719 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ca-K-Nb-Nd-O",
"density": 5.386913798203342,
"density_atomic": 0.06348790686948567,
"volume": 330.7716545636075,
"volume_molar": 9.485492681905432,
"formula_full": "K2 Ca1 Nd4 Nb2 O12",
"formula_reduced": "K2CaNd4Nb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.96893288,
"energy_per_atom": -7.9985206133333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.72493288,
"band_gap": 0.4659999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.999000Z",
"spacegroup": 1
}
]
}