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{
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{
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{
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"structure_string": "Tb10 Ge6\n1.0\n4.280191 -7.413508 0.000000\n4.280191 7.413508 0.000000\n0.000000 0.000000 6.464586\nTb Ge\n10 6\ndirect\n0.333333 0.666667 0.000000 Tb\n0.666667 0.333333 0.500000 Tb\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.242243 0.000000 0.250000 Tb\n0.242243 0.242243 0.750000 Tb\n0.000000 0.757757 0.750000 Tb\n0.000000 0.242243 0.250000 Tb\n0.757757 0.757757 0.250000 Tb\n0.757757 0.000000 0.750000 Tb\n0.606215 0.000000 0.250000 Ge\n0.606215 0.606215 0.750000 Ge\n0.000000 0.393785 0.750000 Ge\n0.000000 0.606215 0.250000 Ge\n0.393785 0.393785 0.250000 Ge\n0.393785 0.000000 0.750000 Ge\n",
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{
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{
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"structure_string": "Li4 Mn2 P4 O14\n1.0\n2.833878 7.208021 0.000000\n-2.833878 7.208021 0.000000\n0.000000 3.644191 7.131747\nLi Mn P O\n4 2 4 14\ndirect\n0.925882 0.620916 0.807391 Li\n0.379084 0.074118 0.692609 Li\n0.620916 0.925882 0.307391 Li\n0.074118 0.379084 0.192609 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.523716 0.247475 0.857511 P\n0.247475 0.523716 0.357511 P\n0.752525 0.476284 0.642489 P\n0.476284 0.752525 0.142489 P\n0.692979 0.061051 0.717993 O\n0.248252 0.364276 0.913502 O\n0.118037 0.652668 0.526872 O\n0.061051 0.692979 0.217993 O\n0.364276 0.248252 0.413502 O\n0.652668 0.118037 0.026872 O\n0.347332 0.881963 0.973128 O\n0.635724 0.751748 0.586498 O\n0.938949 0.307021 0.782007 O\n0.881963 0.347332 0.473128 O\n0.751748 0.635724 0.086498 O\n0.307021 0.938949 0.282007 O\n0.509493 0.490507 0.750000 O\n0.490507 0.509493 0.250000 O\n",
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{
"id": "mp-1216357",
"created_at": "2022-09-04T14:47:43.923951Z",
"structure_string": "V1 Fe2 Cu3 O6\n1.0\n1.531314 -2.652313 0.000000\n1.531314 2.652313 0.000000\n0.000000 0.000000 17.323894\nV Fe Cu O\n1 2 3 6\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.333377 Fe\n0.333333 0.666667 0.666623 Fe\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.833227 Cu\n0.333333 0.666667 0.166773 Cu\n0.666667 0.333333 0.726541 O\n0.333333 0.666667 0.060351 O\n0.000000 0.000000 0.393401 O\n0.000000 0.000000 0.606599 O\n0.666667 0.333333 0.939649 O\n0.333333 0.666667 0.273459 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"V",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-V",
"density": 5.301368744330187,
"density_atomic": 0.08527401383471207,
"volume": 140.72282352346852,
"volume_molar": 7.062105428358055,
"formula_full": "V1 Fe2 Cu3 O6",
"formula_reduced": "VFe2(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -85.93052647,
"energy_per_atom": -7.160877205833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.59652647,
"band_gap": 0.8204000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9987052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.601000Z",
"spacegroup": 164
},
{
"id": "mp-1183090",
"created_at": "2022-09-04T14:47:43.942832Z",
"structure_string": "Ac3 Cd1\n1.0\n-2.622908 2.622908 5.623313\n2.622908 -2.622908 5.623313\n2.622908 2.622908 -5.623313\nAc Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Cd"
],
"chemical_system": "Ac-Cd",
"density": 8.513907951860771,
"density_atomic": 0.025848873847984136,
"volume": 154.74561961669158,
"volume_molar": 23.297497583128347,
"formula_full": "Ac3 Cd1",
"formula_reduced": "Ac3Cd",
"formula_anonymous": "AB3",
"energy": -13.37404745,
"energy_per_atom": -3.3435118625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.37404745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0146462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.879000Z",
"spacegroup": 139
}
]
}