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},
{
"id": "mp-2973",
"created_at": "2022-09-04T14:43:17.442725Z",
"structure_string": "Pr6 Sb10 O24\n1.0\n-5.603530 5.603530 5.603530\n5.603530 -5.603530 5.603530\n5.603530 5.603530 -5.603530\nPr Sb O\n6 10 24\ndirect\n0.750000 0.500000 0.250000 Pr\n0.250000 0.750000 0.500000 Pr\n0.750000 0.250000 0.500000 Pr\n0.500000 0.250000 0.750000 Pr\n0.500000 0.750000 0.250000 Pr\n0.250000 0.500000 0.750000 Pr\n0.495960 0.495960 0.495960 Sb\n0.000000 0.504040 0.000000 Sb\n0.504040 0.000000 0.000000 Sb\n0.000000 0.000000 0.504040 Sb\n0.000000 0.718840 0.718840 Sb\n0.000000 0.281160 0.281160 Sb\n0.281160 0.000000 0.281160 Sb\n0.718840 0.000000 0.718840 Sb\n0.281160 0.281160 0.000000 Sb\n0.718840 0.718840 0.000000 Sb\n0.528904 0.528904 0.725498 O\n0.000000 0.196594 0.471096 O\n0.196594 0.000000 0.471096 O\n0.803406 0.274502 0.803406 O\n0.274502 0.803406 0.803406 O\n0.725498 0.528904 0.528904 O\n0.000000 0.471096 0.196594 O\n0.471096 0.000000 0.196594 O\n0.528904 0.725498 0.528904 O\n0.196594 0.471096 0.000000 O\n0.471096 0.196594 0.000000 O\n0.803406 0.803406 0.274502 O\n0.510937 0.000000 0.708031 O\n0.291969 0.291969 0.802906 O\n0.000000 0.708031 0.510937 O\n0.197094 0.489063 0.489063 O\n0.708031 0.000000 0.510937 O\n0.802906 0.291969 0.291969 O\n0.000000 0.510937 0.708031 O\n0.489063 0.489063 0.197094 O\n0.510937 0.708031 0.000000 O\n0.291969 0.802906 0.291969 O\n0.489063 0.197094 0.489063 O\n0.708031 0.510937 0.000000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Pr-Sb",
"density": 5.773558384389898,
"density_atomic": 0.0568348732558443,
"volume": 703.7932471484279,
"volume_molar": 10.595855000663253,
"formula_full": "Pr6 Sb10 O24",
"formula_reduced": "Pr3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -292.41323897,
"energy_per_atom": -7.31033097425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.92523897,
"band_gap": 3.1711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.006000Z",
"spacegroup": 217
},
{
"id": "mp-758559",
"created_at": "2022-09-04T14:43:17.989811Z",
"structure_string": "Li6 Fe10 O24\n1.0\n5.024712 0.000000 0.000000\n-2.509211 -4.358528 0.000000\n-1.515348 0.074959 -20.108458\nLi Fe O\n6 10 24\ndirect\n0.656639 0.816318 0.498257 Li\n0.623360 0.497765 0.375049 Li\n0.895828 0.811600 0.252333 Li\n0.487603 0.503877 0.998385 Li\n0.121291 0.500589 0.875164 Li\n0.407038 0.820310 0.751912 Li\n0.537182 0.829681 0.124983 Fe\n0.871110 0.496054 0.124890 Fe\n0.204421 0.162629 0.125382 Fe\n0.294455 0.840091 0.374835 Fe\n0.963969 0.179230 0.374943 Fe\n0.039726 0.829339 0.625014 Fe\n0.373087 0.495374 0.624984 Fe\n0.706209 0.162533 0.624994 Fe\n0.803259 0.841469 0.874955 Fe\n0.462964 0.171652 0.874887 Fe\n0.204127 0.808952 0.175271 O\n0.542170 0.176678 0.074933 O\n0.204560 0.515790 0.074333 O\n0.644565 0.134475 0.426324 O\n0.699966 0.829530 0.675956 O\n0.620130 0.877676 0.324556 O\n0.974644 0.514856 0.325236 O\n0.009059 0.167474 0.574807 O\n0.670311 0.490391 0.574423 O\n0.575827 0.519525 0.176196 O\n0.865400 0.148815 0.175033 O\n0.155158 0.151248 0.925168 O\n0.290160 0.517065 0.424584 O\n0.124179 0.868163 0.824833 O\n0.006237 0.878558 0.425342 O\n0.833177 0.806853 0.074036 O\n0.485012 0.512961 0.824852 O\n0.237472 0.132979 0.323313 O\n0.071051 0.491616 0.675636 O\n0.409380 0.168676 0.675252 O\n0.774010 0.506351 0.926198 O\n0.516723 0.868368 0.925252 O\n0.379169 0.828198 0.574113 O\n0.741918 0.130976 0.823677 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.710653704934618,
"density_atomic": 0.09083018697008097,
"volume": 440.3822268160233,
"volume_molar": 6.630109395220848,
"formula_full": "Li6 Fe10 O24",
"formula_reduced": "Li3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -272.90907899,
"energy_per_atom": -6.82272697475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.86107899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.485000Z",
"spacegroup": 1
}
]
}