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{
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{
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{
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{
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{
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"structure_string": "Li8 Mo6 O16\n1.0\n10.961455 -2.915249 0.000000\n10.961455 2.915249 0.000000\n10.186132 0.000000 4.989479\nLi Mo O\n8 6 16\ndirect\n0.245598 0.245598 0.245598 Li\n0.174203 0.174203 0.174203 Li\n0.825797 0.825797 0.825797 Li\n0.684985 0.684985 0.684985 Li\n0.754402 0.754402 0.754402 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.315015 0.315015 0.315015 Li\n0.714484 0.267886 0.267886 Mo\n0.732114 0.732114 0.285516 Mo\n0.267886 0.714484 0.267886 Mo\n0.285516 0.732114 0.732114 Mo\n0.732114 0.285516 0.732114 Mo\n0.267886 0.267886 0.714484 Mo\n0.621970 0.112656 0.112656 O\n0.619710 0.619710 0.128571 O\n0.887344 0.378030 0.887344 O\n0.112656 0.112656 0.621970 O\n0.884217 0.884217 0.884217 O\n0.380290 0.380290 0.871429 O\n0.128571 0.619710 0.619710 O\n0.380290 0.871429 0.380290 O\n0.628131 0.628131 0.628131 O\n0.115783 0.115783 0.115783 O\n0.887344 0.887344 0.378030 O\n0.871429 0.380290 0.380290 O\n0.378030 0.887344 0.887344 O\n0.112656 0.621970 0.112656 O\n0.371869 0.371869 0.371869 O\n0.619710 0.128571 0.619710 O\n",
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -194.91266657,
"band_gap": 1.9309000000000005,
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"is_magnetic": true,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 186
},
{
"id": "mp-1111013",
"created_at": "2022-09-04T14:42:29.455852Z",
"structure_string": "K1 Na2 Ga1 F6\n1.0\n0.000000 4.373142 4.373142\n4.373142 0.000000 4.373142\n4.373142 4.373142 0.000000\nK Na Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ga\n0.218909 0.218909 0.781091 F\n0.218909 0.781091 0.781091 F\n0.781091 0.781091 0.218909 F\n0.218909 0.781091 0.218909 F\n0.781091 0.218909 0.781091 F\n0.781091 0.218909 0.218909 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Ga",
"F"
],
"chemical_system": "F-Ga-K-Na",
"density": 2.6684157953421472,
"density_atomic": 0.05978459145296819,
"volume": 167.26717966897672,
"volume_molar": 10.073065004947882,
"formula_full": "K1 Na2 Ga1 F6",
"formula_reduced": "KNa2GaF6",
"formula_anonymous": "ABC2D6",
"energy": -47.01928767,
"energy_per_atom": -4.701928767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.24728766999999,
"band_gap": 4.9498,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.028000Z",
"spacegroup": 225
},
{
"id": "mp-568917",
"created_at": "2022-09-04T14:42:29.457982Z",
"structure_string": "La1 In1 Ag2\n1.0\n0.000000 3.631287 3.631287\n3.631287 0.000000 3.631287\n3.631287 3.631287 0.000000\nLa In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"In",
"Ag"
],
"chemical_system": "Ag-In-La",
"density": 8.140214543886673,
"density_atomic": 0.04176844152138118,
"volume": 95.76608210178031,
"volume_molar": 14.417920661265944,
"formula_full": "La1 In1 Ag2",
"formula_reduced": "LaInAg2",
"formula_anonymous": "ABC2",
"energy": -14.82874669,
"energy_per_atom": -3.7071866725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.82874669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.511000Z",
"spacegroup": 225
}
]
}