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{
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{
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{
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"created_at": "2022-09-04T14:48:13.168079Z",
"structure_string": "Rb4 Sb4 Se8\n1.0\n6.916541 0.000000 0.000000\n-1.745510 6.694138 0.000000\n-2.498936 -2.813862 12.320126\nRb Sb Se\n4 4 8\ndirect\n0.563832 0.324269 0.153674 Rb\n0.887845 0.718248 0.578506 Rb\n0.436168 0.675731 0.846326 Rb\n0.112155 0.281752 0.421494 Rb\n0.409368 0.810869 0.346217 Sb\n0.010267 0.212860 0.913232 Sb\n0.989733 0.787140 0.086768 Sb\n0.590632 0.189131 0.653783 Sb\n0.017422 0.759169 0.317302 Se\n0.982578 0.240831 0.682698 Se\n0.624149 0.205182 0.877596 Se\n0.575890 0.200876 0.410975 Se\n0.375851 0.794818 0.122404 Se\n0.424110 0.799124 0.589025 Se\n0.022502 0.176179 0.133004 Se\n0.977498 0.823821 0.866996 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Se"
],
"chemical_system": "Rb-Sb-Se",
"density": 4.251860535781154,
"density_atomic": 0.02804924761667662,
"volume": 570.4252826548985,
"volume_molar": 21.469883407566158,
"formula_full": "Rb4 Sb4 Se8",
"formula_reduced": "RbSbSe2",
"formula_anonymous": "ABC2",
"energy": -63.20324155,
"energy_per_atom": -3.950202596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -59.42724155,
"band_gap": 1.5375,
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"is_magnetic": false,
"total_magnetization": 0.0023481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.041000Z",
"spacegroup": 2
},
{
"id": "mp-1037249",
"created_at": "2022-09-04T14:48:13.115105Z",
"structure_string": "Sr1 Mg30 Cu1 O32\n1.0\n8.627787 0.000000 0.000000\n0.000000 8.627787 0.000000\n0.000000 0.000000 8.532575\nSr Mg Cu O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256394 0.000000 0.243864 Mg\n0.256394 0.000000 0.756136 Mg\n0.743606 0.000000 0.243864 Mg\n0.743606 0.000000 0.756136 Mg\n0.250460 0.500000 0.249221 Mg\n0.250460 0.500000 0.750779 Mg\n0.749540 0.500000 0.249221 Mg\n0.749540 0.500000 0.750779 Mg\n0.000000 0.256394 0.243864 Mg\n0.000000 0.256394 0.756136 Mg\n0.500000 0.250460 0.249221 Mg\n0.500000 0.250460 0.750779 Mg\n0.000000 0.743606 0.243864 Mg\n0.000000 0.743606 0.756136 Mg\n0.500000 0.749540 0.249221 Mg\n0.500000 0.749540 0.750779 Mg\n0.249502 0.249502 0.000000 Mg\n0.254960 0.254960 0.500000 Mg\n0.750498 0.249502 0.000000 Mg\n0.745040 0.254960 0.500000 Mg\n0.249502 0.750498 0.000000 Mg\n0.254960 0.745040 0.500000 Mg\n0.750498 0.750498 0.000000 Mg\n0.745040 0.745040 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.261024 0.000000 O\n0.000000 0.269339 0.500000 O\n0.500000 0.251578 0.000000 O\n0.500000 0.253620 0.500000 O\n0.000000 0.738976 0.000000 O\n0.000000 0.730661 0.500000 O\n0.500000 0.748422 0.000000 O\n0.500000 0.746380 0.500000 O\n0.249009 0.249009 0.250389 O\n0.249009 0.249009 0.749611 O\n0.750991 0.249009 0.250389 O\n0.750991 0.249009 0.749611 O\n0.249009 0.750991 0.250389 O\n0.249009 0.750991 0.749611 O\n0.750991 0.750991 0.250389 O\n0.750991 0.750991 0.749611 O\n0.000000 0.000000 0.226135 O\n0.000000 0.000000 0.773865 O\n0.500000 0.000000 0.247623 O\n0.500000 0.000000 0.752377 O\n0.000000 0.500000 0.247623 O\n0.000000 0.500000 0.752377 O\n0.500000 0.500000 0.249481 O\n0.500000 0.500000 0.750519 O\n0.261024 0.000000 0.000000 O\n0.269339 0.000000 0.500000 O\n0.738976 0.000000 0.000000 O\n0.730661 0.000000 0.500000 O\n0.251578 0.500000 0.000000 O\n0.253620 0.500000 0.500000 O\n0.748422 0.500000 0.000000 O\n0.746380 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Sr",
"density": 3.6400049849177067,
"density_atomic": 0.10076298625454645,
"volume": 635.1538633275898,
"volume_molar": 5.976540576900856,
"formula_full": "Sr1 Mg30 Cu1 O32",
"formula_reduced": "SrMg30CuO32",
"formula_anonymous": "ABC30D32",
"energy": -400.59937001,
"energy_per_atom": -6.25936515640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.61537001,
"band_gap": 0.5720999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0038189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.908000Z",
"spacegroup": 123
},
{
"id": "mp-28276",
"created_at": "2022-09-04T14:48:13.208925Z",
"structure_string": "K8 Pr4 Br20\n1.0\n8.648968 0.000000 0.000000\n0.000000 9.287558 0.000000\n0.000000 0.000000 13.702380\nK Pr Br\n8 4 20\ndirect\n0.443320 0.505189 0.672325 K\n0.943320 0.494811 0.827675 K\n0.556680 0.005189 0.327675 K\n0.056680 0.994811 0.172325 K\n0.556680 0.494811 0.327675 K\n0.056680 0.505189 0.172325 K\n0.443320 0.994811 0.672325 K\n0.943320 0.005189 0.827675 K\n0.921995 0.750000 0.505888 Pr\n0.578005 0.750000 0.005888 Pr\n0.078005 0.250000 0.494112 Pr\n0.421995 0.250000 0.994112 Pr\n0.575182 0.750000 0.507565 Br\n0.333049 0.954986 0.924234 Br\n0.833049 0.045014 0.575766 Br\n0.666951 0.454986 0.075766 Br\n0.075182 0.250000 0.992435 Br\n0.660189 0.750000 0.795207 Br\n0.924818 0.750000 0.007565 Br\n0.424818 0.250000 0.492435 Br\n0.123109 0.750000 0.681517 Br\n0.160189 0.250000 0.704793 Br\n0.339811 0.250000 0.204793 Br\n0.839811 0.750000 0.295207 Br\n0.666951 0.045014 0.075766 Br\n0.623109 0.250000 0.818483 Br\n0.876891 0.250000 0.318483 Br\n0.376891 0.750000 0.181517 Br\n0.833049 0.454986 0.575766 Br\n0.333049 0.545014 0.924234 Br\n0.166951 0.954986 0.424234 Br\n0.166951 0.545014 0.424234 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Pr",
"Br"
],
"chemical_system": "Br-K-Pr",
"density": 3.7331392727705586,
"density_atomic": 0.029072885759104935,
"volume": 1100.6819297247905,
"volume_molar": 20.713942227472238,
"formula_full": "K8 Pr4 Br20",
"formula_reduced": "K2PrBr5",
"formula_anonymous": "AB2C5",
"energy": -131.3503815,
"energy_per_atom": -4.104699421875,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -120.6703815,
"band_gap": 3.9368,
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"is_magnetic": false,
"total_magnetization": 0.0165199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.704000Z",
"spacegroup": 62
}
]
}