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"structure_string": "Li4 Ti6 Ga6 O24\n1.0\n9.051072 5.142919 0.000000\n-9.051072 5.142919 0.000000\n0.000000 3.490639 4.876554\nLi Ti Ga O\n4 6 6 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.334902 0.665098 0.500000 Ti\n0.665098 0.334902 0.500000 Ti\n0.840006 0.676648 0.494463 Ti\n0.159994 0.323352 0.505537 Ti\n0.323352 0.159994 0.505537 Ti\n0.676648 0.840006 0.494463 Ti\n0.297083 0.964100 0.123101 Ga\n0.702917 0.035900 0.876899 Ga\n0.035900 0.702917 0.876899 Ga\n0.964100 0.297083 0.123101 Ga\n0.673699 0.326301 0.000000 Ga\n0.326301 0.673699 0.000000 Ga\n0.073692 0.895091 0.267065 O\n0.926308 0.104909 0.732935 O\n0.104909 0.926308 0.732935 O\n0.895091 0.073692 0.267065 O\n0.736471 0.245270 0.754106 O\n0.263529 0.754730 0.245894 O\n0.754730 0.263529 0.245894 O\n0.245270 0.736471 0.754106 O\n0.236272 0.236272 0.309285 O\n0.761285 0.761285 0.287437 O\n0.763728 0.763728 0.690715 O\n0.238716 0.238716 0.712563 O\n0.627382 0.423325 0.721247 O\n0.372618 0.576675 0.278753 O\n0.576675 0.372618 0.278753 O\n0.423325 0.627382 0.721247 O\n0.096469 0.424186 0.248644 O\n0.902909 0.578461 0.262878 O\n0.578461 0.902909 0.262878 O\n0.424186 0.096469 0.248644 O\n0.903531 0.575814 0.751356 O\n0.097091 0.421539 0.737122 O\n0.421539 0.097091 0.737122 O\n0.575814 0.903531 0.751356 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O-Ti",
"density": 4.0865998657343106,
"density_atomic": 0.08810635892342981,
"volume": 453.9967431268226,
"volume_molar": 6.83508072922822,
"formula_full": "Li4 Ti6 Ga6 O24",
"formula_reduced": "Li2Ti3(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -301.16738761,
"energy_per_atom": -7.52918469025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.67938761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9980262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.459000Z",
"spacegroup": 12
},
{
"id": "mp-1381342",
"created_at": "2022-09-04T14:46:11.777636Z",
"structure_string": "Pt4 Pb2 O8\n1.0\n5.743316 0.000000 0.000000\n-2.087539 5.867687 0.000000\n-0.782017 -3.409482 5.797451\nPt Pb O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.857200 0.103984 0.144104 Pb\n0.142800 0.896016 0.855896 Pb\n0.518498 0.138713 0.723317 O\n0.481502 0.861287 0.276683 O\n0.834561 0.673260 0.158580 O\n0.165439 0.326740 0.841420 O\n0.870216 0.160089 0.495135 O\n0.129784 0.839911 0.504865 O\n0.367770 0.328624 0.275085 O\n0.632230 0.671376 0.724915 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pt",
"Pb",
"O"
],
"chemical_system": "O-Pb-Pt",
"density": 11.242268597979372,
"density_atomic": 0.07165744149304004,
"volume": 195.37398640390748,
"volume_molar": 8.404068906904692,
"formula_full": "Pt4 Pb2 O8",
"formula_reduced": "Pt2PbO4",
"formula_anonymous": "AB2C4",
"energy": -31.1418773,
"energy_per_atom": -2.224419807142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.6458773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0266295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.697000Z",
"spacegroup": 2
}
]
}