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{
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{
"id": "mp-1227368",
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"structure_string": "Ba1 Sr1 Mg1 W1 O6\n1.0\n0.000000 4.068012 4.068012\n4.068012 0.000000 4.068012\n4.068012 4.068012 0.000000\nBa Sr Mg W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 W\n0.759152 0.759152 0.240848 O\n0.240848 0.759152 0.240848 O\n0.759152 0.240848 0.240848 O\n0.240848 0.240848 0.759152 O\n0.759152 0.240848 0.759152 O\n0.240848 0.759152 0.759152 O\n",
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{
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"formula_full": "K1 Ca1 Bi1 W1 O6",
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{
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{
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"structure_string": "Sr1 Eu1 Ga1 Bi1 O6\n1.0\n0.000000 -4.115055 -4.115055\n4.115055 -0.000000 -4.115055\n4.115055 -4.115055 -0.000000\nSr Eu Ga Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ga\n-0.000000 0.000000 -0.000000 Bi\n0.741149 0.258851 0.258851 O\n0.258851 0.741149 0.741149 O\n0.741149 0.258851 0.741149 O\n0.258851 0.741149 0.258851 O\n0.741149 0.741149 0.258851 O\n0.258851 0.258851 0.741149 O\n",
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{
"id": "mp-1516482",
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"structure_string": "Na1 Pr1 Mg1 Nb1 O6\n1.0\n0.000000 -3.996488 -3.996488\n3.996488 -0.000000 -3.996488\n3.996488 -3.996488 0.000000\nNa Pr Mg Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.748689 0.251311 0.251311 O\n0.251311 0.748689 0.748689 O\n0.748689 0.251311 0.748689 O\n0.251311 0.748689 0.251311 O\n0.748689 0.748689 0.251311 O\n0.251311 0.251311 0.748689 O\n",
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{
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{
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"formula_full": "Ca2 La2 Cr2 Sb2 O12",
"formula_reduced": "CaLaCrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -156.41474484999998,
"energy_per_atom": -7.820737242499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.17274485,
"band_gap": 0.6528999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.997291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.147000Z",
"spacegroup": 7
},
{
"id": "mp-1521937",
"created_at": "2022-09-04T14:48:07.556633Z",
"structure_string": "Ba1 Sr1 Nd1 Sb1 O6\n1.0\n0.000000 -4.311183 -4.311183\n4.311183 0.000000 -4.311183\n4.311183 -4.311183 0.000000\nBa Sr Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732640 0.267360 0.267360 O\n0.267360 0.732640 0.732640 O\n0.732640 0.267360 0.732640 O\n0.267360 0.732640 0.267360 O\n0.732640 0.732640 0.267360 O\n0.267360 0.267360 0.732640 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Nd-O-Sb-Sr",
"density": 6.08173413536126,
"density_atomic": 0.062399431089670755,
"volume": 160.2578713518967,
"volume_molar": 9.650954591790933,
"formula_full": "Ba1 Sr1 Nd1 Sb1 O6",
"formula_reduced": "BaSrNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.95121971,
"energy_per_atom": -7.195121971000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.82921971,
"band_gap": 3.5072,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.684000Z",
"spacegroup": 216
}
]
}