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"structure_string": "Na2 Np2 Se2 O12\n1.0\n7.046725 3.635917 -2.822922\n-7.046725 3.635917 2.822922\n-0.001783 0.000000 6.842178\nNa Np Se O\n2 2 2 12\ndirect\n0.537048 0.462952 0.791342 Na\n0.462952 0.537048 0.208658 Na\n0.737239 0.262761 0.631404 Np\n0.262761 0.737239 0.368596 Np\n0.203303 0.796697 0.799928 Se\n0.796697 0.203303 0.200072 Se\n0.068472 0.585309 0.675362 O\n0.414691 0.931528 0.675362 O\n0.931528 0.414691 0.324638 O\n0.585309 0.068472 0.324638 O\n0.863432 0.136568 0.765225 O\n0.136568 0.863432 0.234775 O\n0.710614 0.289386 0.949728 O\n0.289386 0.710614 0.050272 O\n0.607554 0.392446 0.508773 O\n0.392446 0.607554 0.491227 O\n0.293410 0.293410 0.000000 O\n0.706590 0.706590 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Np",
"Se",
"O"
],
"chemical_system": "Na-Np-O-Se",
"density": 4.120351768096833,
"density_atomic": 0.0513442951803897,
"volume": 350.57448810544525,
"volume_molar": 11.728938412421874,
"formula_full": "Na2 Np2 Se2 O12",
"formula_reduced": "NaNpSeO6",
"formula_anonymous": "ABCD6",
"energy": -131.17444454,
"energy_per_atom": -7.287469141111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.93044454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8306543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.797000Z",
"spacegroup": 12
},
{
"id": "mp-752639",
"created_at": "2022-09-04T14:40:09.034821Z",
"structure_string": "Li4 V4 O8 F8\n1.0\n5.016403 0.000000 0.000000\n0.000000 7.470565 0.000000\n0.000000 1.649133 7.370230\nLi V O F\n4 4 8 8\ndirect\n0.255112 0.365346 0.371769 Li\n0.244888 0.865346 0.371769 Li\n0.755112 0.134654 0.628231 Li\n0.744888 0.634654 0.628231 Li\n0.739855 0.183829 0.207309 V\n0.760145 0.683829 0.207309 V\n0.239855 0.316171 0.792691 V\n0.260145 0.816171 0.792691 V\n0.465472 0.094654 0.310108 O\n0.935431 0.202603 0.383895 O\n0.034528 0.594654 0.310108 O\n0.564569 0.702603 0.383895 O\n0.435431 0.297397 0.616105 O\n0.965472 0.405346 0.689892 O\n0.064569 0.797397 0.616105 O\n0.534528 0.905346 0.689892 O\n0.072447 0.284008 0.039203 F\n0.427553 0.784008 0.039203 F\n0.611099 0.444965 0.183502 F\n0.888901 0.944965 0.183502 F\n0.111099 0.055035 0.816498 F\n0.388901 0.555035 0.816498 F\n0.572447 0.215992 0.960797 F\n0.927553 0.715992 0.960797 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0752354814432947,
"density_atomic": 0.08689290825687969,
"volume": 276.202057008488,
"volume_molar": 6.93053193961108,
"formula_full": "Li4 V4 O8 F8",
"formula_reduced": "LiV(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -161.62429096,
"energy_per_atom": -6.7343454566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.63229096,
"band_gap": 2.4689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.661000Z",
"spacegroup": 14
}
]
}