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"structure_string": "K4 Ba4 La4 W4 O24\n1.0\n8.654837 0.000000 0.000000\n0.000000 8.653489 0.000000\n0.000000 0.000000 8.666825\nK Ba La W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024493 0.223459 0.266835 O\n0.975507 0.776541 0.266835 O\n0.975507 0.223459 0.733165 O\n0.024493 0.776541 0.733165 O\n0.263017 0.025262 0.227049 O\n0.263017 0.974738 0.772951 O\n0.736983 0.974738 0.227049 O\n0.736983 0.025262 0.772951 O\n0.230936 0.270417 0.025412 O\n0.769064 0.270417 0.974588 O\n0.230936 0.729583 0.974588 O\n0.769064 0.729583 0.025412 O\n0.475507 0.276541 0.233165 O\n0.524493 0.723459 0.233165 O\n0.524493 0.276541 0.766835 O\n0.475507 0.723459 0.766835 O\n0.236983 0.474738 0.272951 O\n0.236983 0.525262 0.727049 O\n0.763017 0.525262 0.272951 O\n0.763017 0.474738 0.727049 O\n0.269064 0.229583 0.474588 O\n0.730936 0.229583 0.525412 O\n0.269064 0.770417 0.525412 O\n0.730936 0.770417 0.474588 O\n",
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"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ba-K-La-O-W",
"density": 6.090288831126222,
"density_atomic": 0.0616239914959903,
"volume": 649.0978436961956,
"volume_molar": 9.772396454377422,
"formula_full": "K4 Ba4 La4 W4 O24",
"formula_reduced": "KBaLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -318.93446047000003,
"energy_per_atom": -7.973361511750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.69446047,
"band_gap": 2.9056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.669000Z",
"spacegroup": 48
},
{
"id": "mp-1516942",
"created_at": "2022-09-04T14:41:19.738370Z",
"structure_string": "Na1 Ce1 Mn1 W1 O6\n1.0\n0.000000 -4.032536 -4.032536\n4.032536 -0.000000 -4.032536\n4.032536 -4.032536 0.000000\nNa Ce Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739979 0.260021 0.260021 O\n0.260021 0.739979 0.739979 O\n0.739979 0.260021 0.739979 O\n0.260021 0.739979 0.260021 O\n0.739979 0.739979 0.260021 O\n0.260021 0.260021 0.739979 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ce",
"Mn",
"W",
"O"
],
"chemical_system": "Ce-Mn-Na-O-W",
"density": 6.303898472657437,
"density_atomic": 0.07624919180030222,
"volume": 131.14893107575685,
"volume_molar": 7.89797323461746,
"formula_full": "Na1 Ce1 Mn1 W1 O6",
"formula_reduced": "NaCeMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -83.79381996999999,
"energy_per_atom": -8.379381997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.56581997,
"band_gap": 0.1398999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.865000Z",
"spacegroup": 216
}
]
}