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"structure_string": "Li6 Mo4 P6 O24\n1.0\n4.481049 7.550406 0.000000\n-4.481049 7.550406 0.000000\n0.000000 4.679033 7.490870\nLi Mo P O\n6 4 6 24\ndirect\n0.692800 0.941374 0.791952 Li\n0.941374 0.692800 0.291952 Li\n0.369870 0.630130 0.250000 Li\n0.630130 0.369870 0.750000 Li\n0.058626 0.307200 0.708048 Li\n0.307200 0.058626 0.208048 Li\n0.358401 0.852011 0.860880 Mo\n0.852011 0.358401 0.360880 Mo\n0.147989 0.641599 0.639120 Mo\n0.641599 0.147989 0.139120 Mo\n0.244140 0.475726 0.049959 P\n0.945501 0.054499 0.750000 P\n0.475726 0.244140 0.549959 P\n0.524274 0.755860 0.450041 P\n0.755860 0.524274 0.950041 P\n0.054499 0.945501 0.250000 P\n0.697372 0.391195 0.936009 O\n0.021943 0.099992 0.312993 O\n0.056483 0.483642 0.193726 O\n0.379668 0.276948 0.093980 O\n0.900008 0.978057 0.187007 O\n0.978057 0.900008 0.687007 O\n0.943517 0.516358 0.806274 O\n0.620332 0.723052 0.906020 O\n0.099992 0.021943 0.812993 O\n0.244796 0.928940 0.104238 O\n0.751752 0.474549 0.141105 O\n0.516358 0.943517 0.306274 O\n0.723052 0.620332 0.406020 O\n0.391195 0.697372 0.436009 O\n0.302628 0.608805 0.063991 O\n0.071060 0.755204 0.395762 O\n0.928940 0.244796 0.604238 O\n0.474549 0.751752 0.641105 O\n0.608805 0.302628 0.563991 O\n0.276948 0.379668 0.593980 O\n0.483642 0.056483 0.693726 O\n0.248248 0.525451 0.858895 O\n0.755204 0.071060 0.895762 O\n0.525451 0.248248 0.358895 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.2603342249369542,
"density_atomic": 0.0789128516137848,
"volume": 506.8882847595973,
"volume_molar": 7.631381501043144,
"formula_full": "Li6 Mo4 P6 O24",
"formula_reduced": "Li3Mo2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.94881383,
"energy_per_atom": -7.69872034575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.65281383,
"band_gap": 3.1046,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9990541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.823000Z",
"spacegroup": 15
},
{
"id": "mp-555961",
"created_at": "2022-09-04T14:42:53.421560Z",
"structure_string": "Ca12 Zn12 Te8 O48\n1.0\n-6.492687 6.492687 6.492687\n6.492687 -6.492687 6.492687\n6.492687 6.492687 -6.492687\nCa Zn Te O\n12 12 8 48\ndirect\n0.750000 0.343593 0.156407 Ca\n0.687185 0.593593 0.343593 Ca\n0.343593 0.687185 0.593593 Ca\n0.593593 0.750000 0.906407 Ca\n0.156407 0.750000 0.343593 Ca\n0.750000 0.906407 0.593593 Ca\n0.343593 0.156407 0.750000 Ca\n0.593593 0.343593 0.687185 Ca\n0.906407 0.593593 0.750000 Ca\n0.156407 0.906407 0.812815 Ca\n0.812815 0.156407 0.906407 Ca\n0.906407 0.812815 0.156407 Ca\n0.250000 0.095397 0.404603 Zn\n0.190794 0.845397 0.095397 Zn\n0.845397 0.250000 0.654603 Zn\n0.654603 0.845397 0.250000 Zn\n0.095397 0.404603 0.250000 Zn\n0.404603 0.654603 0.309206 Zn\n0.654603 0.309206 0.404603 Zn\n0.095397 0.190794 0.845397 Zn\n0.845397 0.095397 0.190794 Zn\n0.309206 0.404603 0.654603 Zn\n0.404603 0.250000 0.095397 Zn\n0.250000 0.654603 0.845397 Zn\n0.500000 0.000000 0.014711 Te\n0.485289 0.500000 0.000000 Te\n0.000000 0.485289 0.500000 Te\n0.014711 0.500000 0.000000 Te\n0.014711 0.014711 0.014711 Te\n0.500000 0.000000 0.485289 Te\n0.000000 0.014711 0.500000 Te\n0.485289 0.485289 0.485289 Te\n0.316112 0.318587 0.938901 O\n0.489564 0.593701 0.665248 O\n0.497525 0.377211 0.316112 O\n0.377211 0.561099 0.879686 O\n0.002475 0.318587 0.879686 O\n0.002475 0.183888 0.122789 O\n0.181413 0.183888 0.561099 O\n0.834752 0.906299 0.010436 O\n0.318587 0.938901 0.316112 O\n0.834752 0.428453 0.824316 O\n0.428453 0.104138 0.593701 O\n0.824316 0.834752 0.428453 O\n0.318587 0.879686 0.002475 O\n0.620314 0.938901 0.122789 O\n0.561099 0.879686 0.377211 O\n0.593701 0.428453 0.104138 O\n0.620314 0.181413 0.497525 O\n0.879686 0.002475 0.318587 O\n0.593701 0.665248 0.489564 O\n0.938901 0.122789 0.620314 O\n0.183888 0.122789 0.002475 O\n0.104138 0.593701 0.428453 O\n0.395862 0.071547 0.906299 O\n0.183888 0.561099 0.181413 O\n0.071547 0.665248 0.675684 O\n0.122789 0.620314 0.938901 O\n0.879686 0.377211 0.561099 O\n0.561099 0.181413 0.183888 O\n0.181413 0.497525 0.620314 O\n0.665248 0.675684 0.071547 O\n0.906299 0.395862 0.071547 O\n0.104138 0.010436 0.675684 O\n0.675684 0.104138 0.010436 O\n0.071547 0.906299 0.395862 O\n0.316112 0.497525 0.377211 O\n0.010436 0.834752 0.906299 O\n0.122789 0.002475 0.183888 O\n0.497525 0.620314 0.181413 O\n0.906299 0.010436 0.834752 O\n0.377211 0.316112 0.497525 O\n0.938901 0.316112 0.318587 O\n0.824316 0.489564 0.395862 O\n0.395862 0.824316 0.489564 O\n0.489564 0.395862 0.824316 O\n0.665248 0.489564 0.593701 O\n0.010436 0.675684 0.104138 O\n0.675684 0.071547 0.665248 O\n0.428453 0.824316 0.834752 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"Te",
"O"
],
"chemical_system": "Ca-O-Te-Zn",
"density": 4.6331057606714445,
"density_atomic": 0.07307294236307703,
"volume": 1094.796478873186,
"volume_molar": 8.241273124158367,
"formula_full": "Ca12 Zn12 Te8 O48",
"formula_reduced": "Ca3Zn3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -477.84595894,
"energy_per_atom": -5.97307448675,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -444.86995894000006,
"band_gap": 1.9777,
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"is_magnetic": false,
"total_magnetization": 0.0001226,
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"updated_at": "2021-11-28T01:35:57.686000Z",
"spacegroup": 214
}
]
}