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{
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{
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"structure_string": "Pu4 V4 O12\n1.0\n5.440206 0.000000 0.000000\n0.000000 5.761251 0.000000\n0.000000 0.000000 7.769389\nPu V O\n4 4 12\ndirect\n0.018456 0.432587 0.250000 Pu\n0.981544 0.567413 0.750000 Pu\n0.518456 0.067413 0.750000 Pu\n0.481544 0.932587 0.250000 Pu\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.308955 0.195108 0.056942 O\n0.691045 0.804892 0.943058 O\n0.808955 0.304892 0.943058 O\n0.691045 0.804892 0.556942 O\n0.191045 0.695108 0.056942 O\n0.308955 0.195108 0.443058 O\n0.191045 0.695108 0.443058 O\n0.808955 0.304892 0.556942 O\n0.614931 0.541729 0.250000 O\n0.385069 0.458271 0.750000 O\n0.114931 0.958271 0.750000 O\n0.885069 0.041729 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pu",
"V",
"O"
],
"chemical_system": "O-Pu-V",
"density": 9.354225699896658,
"density_atomic": 0.08213173319544877,
"volume": 243.51123764070616,
"volume_molar": 7.332294748570713,
"formula_full": "Pu4 V4 O12",
"formula_reduced": "PuVO3",
"formula_anonymous": "ABC3",
"energy": -212.51679664,
"energy_per_atom": -10.625839832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.47279664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.000535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.302000Z",
"spacegroup": 62
},
{
"id": "mp-22444",
"created_at": "2022-09-04T14:41:04.366670Z",
"structure_string": "Ta8 Fe2 P2\n1.0\n6.107509 0.000000 0.000000\n0.000000 6.107509 0.000000\n0.000000 0.000000 5.095862\nTa Fe P\n8 2 2\ndirect\n0.330420 0.157479 0.500000 Ta\n0.669580 0.842521 0.500000 Ta\n0.157479 0.669580 0.500000 Ta\n0.842521 0.330420 0.500000 Ta\n0.330420 0.842521 0.000000 Ta\n0.842521 0.669580 0.000000 Ta\n0.157479 0.330420 0.000000 Ta\n0.669580 0.157479 0.000000 Ta\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.500000 0.500000 0.750000 P\n0.500000 0.500000 0.250000 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"P"
],
"chemical_system": "Fe-P-Ta",
"density": 14.162675729176371,
"density_atomic": 0.06312993706300657,
"volume": 190.08414324923928,
"volume_molar": 9.539278890757688,
"formula_full": "Ta8 Fe2 P2",
"formula_reduced": "Ta4FeP",
"formula_anonymous": "ABC4",
"energy": -127.51074712000002,
"energy_per_atom": -10.625895593333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.51074712000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.127000Z",
"spacegroup": 124
}
]
}