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{
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{
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{
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{
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{
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{
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.246000Z",
"spacegroup": 26
},
{
"id": "mp-1202592",
"created_at": "2022-09-04T14:39:28.370423Z",
"structure_string": "Fe8 P8 N4 O44\n1.0\n9.589209 0.000000 0.000000\n0.000000 9.789450 0.000000\n0.000000 7.421091 9.668177\nFe P N O\n8 8 4 44\ndirect\n0.266882 0.713993 0.099506 Fe\n0.233118 0.713993 0.599506 Fe\n0.733118 0.286007 0.900494 Fe\n0.766882 0.286007 0.400494 Fe\n0.545495 0.981140 0.395183 Fe\n0.954505 0.981140 0.895183 Fe\n0.454505 0.018860 0.604817 Fe\n0.045495 0.018860 0.104817 Fe\n0.463958 0.351379 0.294492 P\n0.036042 0.351379 0.794492 P\n0.536042 0.648621 0.705508 P\n0.963958 0.648621 0.205508 P\n0.319007 0.842704 0.289820 P\n0.180993 0.842704 0.789820 P\n0.680993 0.157296 0.710180 P\n0.819007 0.157296 0.210180 P\n0.306992 0.374041 0.013182 N\n0.193008 0.374041 0.513182 N\n0.693008 0.625959 0.986818 N\n0.806992 0.625959 0.486818 N\n0.461910 0.917716 0.287693 O\n0.038090 0.917716 0.787693 O\n0.538090 0.082284 0.712307 O\n0.961910 0.082284 0.212307 O\n0.372488 0.498687 0.182596 O\n0.127512 0.498687 0.682596 O\n0.627512 0.501313 0.817404 O\n0.872488 0.501313 0.317404 O\n0.108912 0.575300 0.206476 O\n0.391088 0.575300 0.706476 O\n0.891088 0.424700 0.793524 O\n0.608912 0.424700 0.293524 O\n0.479622 0.224466 0.258271 O\n0.020378 0.224466 0.758271 O\n0.520378 0.775534 0.741729 O\n0.979622 0.775534 0.241729 O\n0.605220 0.741137 0.559553 O\n0.894780 0.741137 0.059553 O\n0.394780 0.258863 0.440447 O\n0.105220 0.258863 0.940447 O\n0.341573 0.730935 0.241023 O\n0.158427 0.730935 0.741023 O\n0.658427 0.269065 0.758977 O\n0.841573 0.269065 0.258977 O\n0.121221 0.929535 0.009393 O\n0.378779 0.929535 0.509393 O\n0.878779 0.070465 0.990607 O\n0.621221 0.070465 0.490607 O\n0.235950 0.718500 0.939838 O\n0.264050 0.718500 0.439838 O\n0.764050 0.281500 0.060162 O\n0.735950 0.281500 0.560162 O\n0.719873 0.005482 0.307591 O\n0.780127 0.005482 0.807591 O\n0.280127 0.994518 0.692409 O\n0.219873 0.994518 0.192409 O\n0.412651 0.861269 0.996215 O\n0.087349 0.861269 0.496215 O\n0.587349 0.138731 0.003785 O\n0.912651 0.138731 0.503785 O\n0.642861 0.787262 0.173462 O\n0.857139 0.787262 0.673462 O\n0.357139 0.212738 0.826538 O\n0.142861 0.212738 0.326538 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Fe",
"P",
"N",
"O"
],
"chemical_system": "Fe-N-O-P",
"density": 2.661290175427062,
"density_atomic": 0.07051707738653724,
"volume": 907.5815727470655,
"volume_molar": 8.539974972289075,
"formula_full": "Fe8 P8 N4 O44",
"formula_reduced": "Fe2P2NO11",
"formula_anonymous": "AB2C2D11",
"energy": -430.64054504,
"energy_per_atom": -6.72875851625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.36454504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0047514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 14
}
]
}