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"structure_string": "Na2 Y2 Mn2 W2 O12\n1.0\n5.476254 0.000000 -0.019371\n0.000000 5.677692 0.000000\n0.008981 0.000000 7.999255\nNa Y Mn W O\n2 2 2 2 12\ndirect\n0.253231 0.737516 0.000966 Na\n0.746769 0.237516 0.999034 Na\n0.266008 0.836422 0.501751 Y\n0.733992 0.336422 0.498249 Y\n0.752839 0.780232 0.242992 Mn\n0.247161 0.280232 0.757008 Mn\n0.762679 0.769641 0.756510 W\n0.237321 0.269641 0.243490 W\n0.569056 0.045156 0.677097 O\n0.430944 0.545156 0.322903 O\n0.530381 0.078720 0.321045 O\n0.469619 0.578720 0.678955 O\n0.937849 0.436058 0.224878 O\n0.062151 0.936058 0.775122 O\n0.910669 0.465208 0.784746 O\n0.089331 0.965208 0.215254 O\n0.866341 0.725467 0.506936 O\n0.133659 0.225467 0.493064 O\n0.670307 0.808988 0.979485 O\n0.329693 0.308988 0.020515 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Y",
"Mn",
"W",
"O"
],
"chemical_system": "Mn-Na-O-W-Y",
"density": 5.964296994526238,
"density_atomic": 0.08041245411373461,
"volume": 248.71769205939404,
"volume_molar": 7.489064755420027,
"formula_full": "Na2 Y2 Mn2 W2 O12",
"formula_reduced": "NaYMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -172.78869716999998,
"energy_per_atom": -8.6394348585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.33269717,
"band_gap": 2.7564,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.341000Z",
"spacegroup": 4
},
{
"id": "mp-1523005",
"created_at": "2022-09-04T14:42:51.003146Z",
"structure_string": "Sr2 Ca2 Gd2 Nb2 O12\n1.0\n5.821603 0.000000 0.000000\n0.000000 5.821603 0.000000\n0.000000 -0.000000 8.531374\nSr Ca Gd Nb O\n2 2 2 2 12\ndirect\n0.500000 -0.000000 0.250000 Sr\n0.000000 0.500000 0.750000 Sr\n0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 -0.000000 -0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.000000 -0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.263064 O\n0.500000 0.500000 0.236936 O\n0.000000 -0.000000 0.736936 O\n0.500000 0.500000 0.763064 O\n0.340370 0.192526 0.985341 O\n0.659630 0.807474 0.985341 O\n0.807474 0.340370 0.014659 O\n0.192526 0.659630 0.014659 O\n0.840370 0.307474 0.485341 O\n0.159630 0.692526 0.485341 O\n0.307474 0.159630 0.514659 O\n0.692526 0.840370 0.514659 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ca-Gd-Nb-O-Sr",
"density": 5.4427268654503775,
"density_atomic": 0.06917128492075657,
"volume": 289.13732082485143,
"volume_molar": 8.706128224882674,
"formula_full": "Sr2 Ca2 Gd2 Nb2 O12",
"formula_reduced": "SrCaGdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -182.80020525,
"energy_per_atom": -9.1400102625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.55620525,
"band_gap": 2.6866,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.199000Z",
"spacegroup": 118
}
]
}