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{
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{
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{
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{
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{
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{
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{
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"total_magnetization": 4.13e-05,
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"updated_at": "2021-11-28T01:36:10.282000Z",
"spacegroup": 225
},
{
"id": "mp-1209478",
"created_at": "2022-09-04T14:43:19.229352Z",
"structure_string": "Rb4 Li6 Ga2 O8\n1.0\n-2.494044 4.955141 5.823491\n2.494044 -4.955141 5.823491\n2.494044 4.955141 -5.823491\nRb Li Ga O\n4 6 2 8\ndirect\n0.128082 0.237163 0.365245 Rb\n0.871918 0.762837 0.634755 Rb\n0.628082 0.262837 0.890919 Rb\n0.371918 0.737163 0.109081 Rb\n0.490047 0.250000 0.240047 Li\n0.509953 0.750000 0.759953 Li\n0.009953 0.250000 0.759953 Li\n0.990047 0.750000 0.240047 Li\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.447623 0.595929 0.384979 O\n0.552377 0.404071 0.615021 O\n0.210950 0.062645 0.615021 O\n0.289050 0.904071 0.851694 O\n0.789050 0.937355 0.384979 O\n0.710950 0.095929 0.148306 O\n0.052377 0.437355 0.148306 O\n0.947623 0.562645 0.851694 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O-Rb",
"density": 3.754903714345519,
"density_atomic": 0.06947466601813561,
"volume": 287.87471961044355,
"volume_molar": 8.668110413698118,
"formula_full": "Rb4 Li6 Ga2 O8",
"formula_reduced": "Rb2Li3GaO4",
"formula_anonymous": "AB2C3D4",
"energy": -101.56972862,
"energy_per_atom": -5.078486431,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:36:10.758000Z",
"spacegroup": 72
},
{
"id": "mp-6101",
"created_at": "2022-09-04T14:43:19.238338Z",
"structure_string": "Ba3 Nb6 Si4 O26\n1.0\n4.590706 -7.951336 0.000000\n4.590706 7.951336 0.000000\n0.000000 0.000000 7.850854\nBa Nb Si O\n3 6 4 26\ndirect\n0.000000 0.599948 0.500000 Ba\n0.400052 0.400052 0.500000 Ba\n0.599948 0.000000 0.500000 Ba\n0.238751 0.000000 0.755652 Nb\n0.761249 0.761249 0.244348 Nb\n0.000000 0.238751 0.244348 Nb\n0.000000 0.238751 0.755652 Nb\n0.761249 0.761249 0.755652 Nb\n0.238751 0.000000 0.244348 Nb\n0.666667 0.333333 0.205753 Si\n0.666667 0.333333 0.794247 Si\n0.333333 0.666667 0.794247 Si\n0.333333 0.666667 0.205753 Si\n0.000000 0.230853 0.500000 O\n0.769147 0.769147 0.500000 O\n0.230853 0.000000 0.500000 O\n0.511249 0.695355 0.283901 O\n0.304645 0.815894 0.283901 O\n0.184106 0.488751 0.283901 O\n0.488751 0.184106 0.716099 O\n0.184106 0.488751 0.716099 O\n0.511249 0.695355 0.716099 O\n0.304645 0.815894 0.716099 O\n0.695355 0.511249 0.283901 O\n0.815894 0.304645 0.283901 O\n0.815894 0.304645 0.716099 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.278898 0.000000 0.000000 O\n0.721102 0.721102 0.000000 O\n0.000000 0.278898 0.000000 O\n0.823958 0.000000 0.234765 O\n0.176042 0.176042 0.765235 O\n0.000000 0.823958 0.765235 O\n0.000000 0.823958 0.234765 O\n0.176042 0.176042 0.234765 O\n0.823958 0.000000 0.765235 O\n0.488751 0.184106 0.283901 O\n0.695355 0.511249 0.716099 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"Nb",
"Si",
"O"
],
"chemical_system": "Ba-Nb-O-Si",
"density": 4.3393101298112144,
"density_atomic": 0.06804529858966832,
"volume": 573.1476062024597,
"volume_molar": 8.850193745662207,
"formula_full": "Ba3 Nb6 Si4 O26",
"formula_reduced": "Ba3Nb6(Si2O13)2",
"formula_anonymous": "A3B4C6D26",
"energy": -343.2086297300001,
"energy_per_atom": -8.800221275128207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.34662973,
"band_gap": 2.1421,
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"is_magnetic": false,
"total_magnetization": 0.0047313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.823000Z",
"spacegroup": 189
}
]
}