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{
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{
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"id": "mp-1044234",
"created_at": "2022-09-04T14:48:07.425543Z",
"structure_string": "Ni8 P8 O36\n1.0\n6.321533 0.000000 0.000000\n0.000000 7.760846 0.000000\n0.000000 0.000000 14.050746\nNi P O\n8 8 36\ndirect\n0.250000 0.853080 0.621782 Ni\n0.750000 0.146920 0.378218 Ni\n0.750000 0.353080 0.878218 Ni\n0.250000 0.646920 0.121782 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.750000 0.851521 0.561432 P\n0.250000 0.148479 0.438568 P\n0.250000 0.351521 0.938568 P\n0.750000 0.648479 0.061432 P\n0.250000 0.894284 0.811714 P\n0.750000 0.105716 0.188286 P\n0.750000 0.394284 0.688286 P\n0.250000 0.605716 0.311714 P\n0.952377 0.096718 0.129256 O\n0.452377 0.903282 0.870744 O\n0.047623 0.596718 0.370744 O\n0.547623 0.403282 0.629256 O\n0.047623 0.903282 0.870744 O\n0.547623 0.096718 0.129256 O\n0.952377 0.403282 0.629256 O\n0.452377 0.596718 0.370744 O\n0.750000 0.834901 0.017847 O\n0.250000 0.165099 0.982153 O\n0.250000 0.334901 0.482153 O\n0.750000 0.665099 0.517847 O\n0.250000 0.644806 0.546208 O\n0.750000 0.355194 0.453792 O\n0.750000 0.144806 0.953792 O\n0.250000 0.855194 0.046208 O\n0.250000 0.729122 0.746899 O\n0.750000 0.270878 0.253101 O\n0.750000 0.229122 0.753101 O\n0.250000 0.770878 0.246899 O\n0.560270 0.636420 0.130711 O\n0.060270 0.363580 0.869289 O\n0.439730 0.136420 0.369289 O\n0.939730 0.863580 0.630711 O\n0.439730 0.363580 0.869289 O\n0.939730 0.636420 0.130711 O\n0.560270 0.863580 0.630711 O\n0.060270 0.136420 0.369289 O\n0.250000 0.472277 0.227967 O\n0.750000 0.527723 0.772033 O\n0.750000 0.972277 0.272033 O\n0.250000 0.027723 0.727967 O\n0.250000 0.491918 0.013455 O\n0.750000 0.508082 0.986545 O\n0.750000 0.991918 0.486545 O\n0.250000 0.008082 0.513455 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.115464361829087,
"density_atomic": 0.07543492893335023,
"volume": 689.3358386529942,
"volume_molar": 7.983225867848038,
"formula_full": "Ni8 P8 O36",
"formula_reduced": "Ni2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -353.90881977,
"energy_per_atom": -6.805938841730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.84881977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9968333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.261000Z",
"spacegroup": 62
}
]
}