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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.050000Z",
"spacegroup": 16
},
{
"id": "mp-1522333",
"created_at": "2022-09-04T14:41:05.477740Z",
"structure_string": "Na4 Sr4 Pr4 W4 O24\n1.0\n8.444918 0.000000 0.000000\n0.000000 8.454052 0.000000\n0.000000 0.000000 8.466747\nNa Sr Pr W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\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\n0.024581 0.202339 0.279209 O\n0.975419 0.797661 0.279209 O\n0.975419 0.202339 0.720791 O\n0.024581 0.797661 0.720791 O\n0.293499 0.025569 0.213346 O\n0.293499 0.974431 0.786654 O\n0.706501 0.974431 0.213346 O\n0.706501 0.025569 0.786654 O\n0.215044 0.291398 0.023359 O\n0.784956 0.291398 0.976641 O\n0.215044 0.708602 0.976641 O\n0.784956 0.708602 0.023359 O\n0.475419 0.297661 0.220791 O\n0.524581 0.702339 0.220791 O\n0.524581 0.297661 0.779209 O\n0.475419 0.702339 0.779209 O\n0.206501 0.474431 0.286654 O\n0.206501 0.525569 0.713346 O\n0.793499 0.525569 0.286654 O\n0.793499 0.474431 0.713346 O\n0.284956 0.208602 0.476641 O\n0.715044 0.208602 0.523359 O\n0.284956 0.791398 0.523359 O\n0.715044 0.791398 0.476641 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sr",
"Pr",
"W",
"O"
],
"chemical_system": "Na-O-Pr-Sr-W",
"density": 5.838697309260152,
"density_atomic": 0.06617334022590396,
"volume": 604.473037985496,
"volume_molar": 9.10055430093371,
"formula_full": "Na4 Sr4 Pr4 W4 O24",
"formula_reduced": "NaSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -315.33669973,
"energy_per_atom": -7.8834174932500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.09669973,
"band_gap": 3.0064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.598000Z",
"spacegroup": 48
},
{
"id": "mp-1218252",
"created_at": "2022-09-04T14:39:47.133876Z",
"structure_string": "Sr2 La2 Mn2 Fe2 O12\n1.0\n-5.533511 0.000041 0.000006\n0.000006 -0.002016 -5.550309\n0.000059 -7.792601 -0.003421\nSr La Mn Fe O\n2 2 2 2 12\ndirect\n0.516360 0.498305 0.750237 Sr\n0.983624 0.998251 0.250236 Sr\n0.024397 0.005072 0.750203 La\n0.475583 0.505114 0.250213 La\n0.999200 0.499973 0.000114 Mn\n0.500759 0.999939 0.500034 Mn\n0.502692 0.000280 0.999892 Fe\n0.997268 0.500144 0.500020 Fe\n0.995107 0.565388 0.756225 O\n0.504919 0.065397 0.256237 O\n0.488482 0.950335 0.743662 O\n0.011555 0.450328 0.243648 O\n0.264988 0.273484 0.972094 O\n0.235054 0.773428 0.472148 O\n0.774320 0.216452 0.531772 O\n0.725674 0.716485 0.031717 O\n0.717241 0.726844 0.468303 O\n0.782786 0.226825 0.968247 O\n0.226924 0.763999 0.027465 O\n0.273066 0.263956 0.527529 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sr",
"density": 6.012739631876178,
"density_atomic": 0.08356601362092136,
"volume": 239.3317466443422,
"volume_molar": 7.206447333144432,
"formula_full": "Sr2 La2 Mn2 Fe2 O12",
"formula_reduced": "SrLaMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -161.71639463000002,
"energy_per_atom": -8.0858197315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.62439463,
"band_gap": 0.1239000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.965000Z",
"spacegroup": 7
}
]
}