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"structure_string": "Ho3 Ga6 Co9\n1.0\n8.940318 0.000000 0.000000\n-4.470159 7.742542 0.000000\n0.000000 0.000000 3.841289\nHo Ga Co\n3 6 9\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.333333 0.666667 0.500000 Ho\n0.685561 0.685561 0.500000 Ga\n0.314439 0.000000 0.500000 Ga\n0.000000 0.314439 0.500000 Ga\n0.314439 0.314439 0.500000 Ga\n0.685561 0.000000 0.500000 Ga\n0.000000 0.685561 0.500000 Ga\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.816801 0.183199 0.000000 Co\n0.816801 0.633603 0.000000 Co\n0.366397 0.183199 0.000000 Co\n0.183199 0.816801 0.000000 Co\n0.633603 0.816801 0.000000 Co\n0.183199 0.366397 0.000000 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ho",
"density": 9.01489566873846,
"density_atomic": 0.06769537307478243,
"volume": 265.89705001131426,
"volume_molar": 8.895941460204966,
"formula_full": "Ho3 Ga6 Co9",
"formula_reduced": "HoGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -102.71761854,
"energy_per_atom": -5.706534363333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.71761854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8969482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.475000Z",
"spacegroup": 191
},
{
"id": "mp-1575286",
"created_at": "2022-09-04T14:43:55.975773Z",
"structure_string": "Li4 Fe2 P4 O14\n1.0\n-0.000020 -0.000038 5.086534\n7.789829 -0.049235 -0.000053\n-0.049161 7.896532 -0.000064\nLi Fe P O\n4 2 4 14\ndirect\n0.530771 0.226424 0.729282 Li\n0.470767 0.271659 0.231408 Li\n0.470823 0.728303 0.768641 Li\n0.530786 0.773556 0.270726 Li\n0.006163 0.500054 0.500058 Fe\n0.000266 0.000094 0.999757 Fe\n0.904658 0.138527 0.360118 P\n0.094289 0.360019 0.859396 P\n0.094313 0.640031 0.140626 P\n0.904688 0.861468 0.639826 P\n0.817968 0.999993 0.500020 O\n0.186706 0.500060 0.999946 O\n0.198776 0.152584 0.346307 O\n0.799912 0.347916 0.848040 O\n0.799940 0.651987 0.151977 O\n0.198782 0.847413 0.653788 O\n0.763182 0.073996 0.197320 O\n0.234863 0.193170 0.914544 O\n0.763511 0.304954 0.419731 O\n0.233727 0.420421 0.695784 O\n0.233660 0.579421 0.304186 O\n0.763406 0.695018 0.580365 O\n0.234848 0.806939 0.085546 O\n0.763196 0.925995 0.802608 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.586500385408034,
"density_atomic": 0.07670824651804994,
"volume": 312.87379244619603,
"volume_molar": 7.850708409275072,
"formula_full": "Li4 Fe2 P4 O14",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -175.49255159,
"energy_per_atom": -7.312189649583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.36255159,
"band_gap": 3.9467,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.047000Z",
"spacegroup": 18
}
]
}