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"created_at": "2022-09-04T14:42:07.812710Z",
"structure_string": "Ba8 Ru2 N8\n1.0\n7.015795 0.257157 -0.332947\n2.841310 6.487396 -0.318252\n1.547278 2.518643 8.790915\nBa Ru N\n8 2 8\ndirect\n0.820047 0.611508 0.131585 Ba\n0.179953 0.388492 0.868415 Ba\n0.709535 0.218206 0.962329 Ba\n0.290465 0.781794 0.037671 Ba\n0.732407 0.522621 0.561635 Ba\n0.267593 0.477379 0.438365 Ba\n0.226620 0.934451 0.630378 Ba\n0.773380 0.065549 0.369622 Ba\n0.757362 0.862584 0.749191 Ru\n0.242638 0.137416 0.250809 Ru\n0.970596 0.726592 0.602482 N\n0.029404 0.273408 0.397518 N\n0.969370 0.834102 0.882900 N\n0.030630 0.165898 0.117100 N\n0.671887 0.635060 0.849265 N\n0.328113 0.364940 0.150735 N\n0.445204 0.865025 0.331582 N\n0.554796 0.134975 0.668418 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"N"
],
"chemical_system": "Ba-N-Ru",
"density": 5.8629384654475105,
"density_atomic": 0.04498369298525481,
"volume": 400.1450037883776,
"volume_molar": 13.38738631791302,
"formula_full": "Ba8 Ru2 N8",
"formula_reduced": "Ba4RuN4",
"formula_anonymous": "AB4C4",
"energy": -109.02549499,
"energy_per_atom": -6.056971943888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.13749499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.350000Z",
"spacegroup": 2
},
{
"id": "mp-1340768",
"created_at": "2022-09-04T14:42:09.186690Z",
"structure_string": "Ba2 Mg3 Tl2 W4 O12\n1.0\n-1.990804 1.990804 22.052752\n1.990804 -1.990804 22.052752\n1.990804 1.990804 -22.052752\nBa Mg Tl W O\n2 3 2 4 12\ndirect\n0.164948 0.164948 0.000000 Ba\n0.835052 0.835052 0.000000 Ba\n0.080965 0.080965 0.000000 Mg\n0.919035 0.919035 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.725038 0.725038 0.000000 Tl\n0.274962 0.274962 0.000000 Tl\n0.544383 0.544383 0.000000 W\n0.397178 0.397178 0.000000 W\n0.602822 0.602822 0.000000 W\n0.455617 0.455617 0.000000 W\n0.893230 0.393230 0.500000 O\n0.031656 0.531656 0.500000 O\n0.221048 0.221048 0.000000 O\n0.468344 0.968344 0.500000 O\n0.778952 0.778952 0.000000 O\n0.606770 0.106770 0.500000 O\n0.106770 0.606770 0.500000 O\n0.350691 0.350691 0.000000 O\n0.393230 0.893230 0.500000 O\n0.531656 0.031656 0.500000 O\n0.968344 0.468344 0.500000 O\n0.649309 0.649309 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Tl",
"W",
"O"
],
"chemical_system": "Ba-Mg-O-Tl-W",
"density": 7.997072311623897,
"density_atomic": 0.06578820572370953,
"volume": 349.60673797052635,
"volume_molar": 9.153830376969333,
"formula_full": "Ba2 Mg3 Tl2 W4 O12",
"formula_reduced": "Ba2Mg3Tl2(WO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -162.00877514,
"energy_per_atom": -7.043859788695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.01277514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2724436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.070000Z",
"spacegroup": 139
}
]
}