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{
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{
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{
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"structure_string": "Li6 Fe9 P8 O32\n1.0\n9.100137 0.000000 0.000000\n-3.284768 8.397649 0.000000\n-1.517790 -2.655564 8.287108\nLi Fe P O\n6 9 8 32\ndirect\n0.005131 0.122798 0.364789 Li\n0.994869 0.877202 0.635211 Li\n0.731392 0.230934 0.964723 Li\n0.637289 0.681736 0.669866 Li\n0.362711 0.318264 0.330134 Li\n0.268608 0.769066 0.035277 Li\n0.931901 0.730587 0.194939 Fe\n0.574672 0.134824 0.291930 Fe\n0.537847 0.293672 0.688622 Fe\n0.500000 0.500000 0.000000 Fe\n0.462153 0.706328 0.311378 Fe\n0.000000 0.000000 0.000000 Fe\n0.425328 0.865176 0.708070 Fe\n0.068099 0.269413 0.805061 Fe\n0.000000 0.500000 0.500000 Fe\n0.283736 0.969978 0.405060 P\n0.099323 0.385668 0.165948 P\n0.280630 0.463577 0.662110 P\n0.345434 0.112737 0.958557 P\n0.654566 0.887263 0.041443 P\n0.719370 0.536423 0.337890 P\n0.900677 0.614332 0.834052 P\n0.716264 0.030022 0.594940 P\n0.899094 0.772953 0.790562 O\n0.657650 0.131770 0.718344 O\n0.885800 0.038144 0.673878 O\n0.597931 0.824665 0.854614 O\n0.742371 0.386601 0.379015 O\n0.884610 0.694955 0.425059 O\n0.725342 0.083231 0.441423 O\n0.671341 0.068523 0.102252 O\n0.962644 0.515219 0.717103 O\n0.114200 0.961856 0.326122 O\n0.017611 0.676079 0.008945 O\n0.037356 0.484781 0.282897 O\n0.328659 0.931477 0.897748 O\n0.274658 0.916769 0.558577 O\n0.115390 0.305045 0.574941 O\n0.257629 0.613399 0.620985 O\n0.828194 0.887607 0.104141 O\n0.342350 0.868230 0.281656 O\n0.171806 0.112393 0.895859 O\n0.298393 0.477656 0.845683 O\n0.277951 0.495814 0.168559 O\n0.100906 0.227047 0.209438 O\n0.431234 0.450332 0.615636 O\n0.583342 0.843459 0.546127 O\n0.469878 0.237546 0.894458 O\n0.530122 0.762454 0.105542 O\n0.416658 0.156541 0.453873 O\n0.568766 0.549668 0.384364 O\n0.402069 0.175335 0.145386 O\n0.722049 0.504186 0.831441 O\n0.701607 0.522344 0.154317 O\n0.982389 0.323921 0.991055 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4192065252822634,
"density_atomic": 0.0868468442069154,
"volume": 633.2987744374537,
"volume_molar": 6.934207932359703,
"formula_full": "Li6 Fe9 P8 O32",
"formula_reduced": "Li6Fe9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -420.53802973,
"energy_per_atom": -7.646145995090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.25002973,
"band_gap": 2.9293,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.286000Z",
"spacegroup": 2
},
{
"id": "mp-1183055",
"created_at": "2022-09-04T14:40:09.340454Z",
"structure_string": "Ac1 Hg1 Te2\n1.0\n0.000000 4.016166 4.016166\n4.016166 0.000000 4.016166\n4.016166 4.016166 0.000000\nAc Hg Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Hg",
"Te"
],
"chemical_system": "Ac-Hg-Te",
"density": 8.751274130249087,
"density_atomic": 0.030874151443295337,
"volume": 129.55821659897455,
"volume_molar": 19.50544542433983,
"formula_full": "Ac1 Hg1 Te2",
"formula_reduced": "AcHgTe2",
"formula_anonymous": "ABC2",
"energy": -14.87586585,
"energy_per_atom": -3.7189664625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.03186585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.205000Z",
"spacegroup": 225
}
]
}