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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.854138314841395,
"density_atomic": 0.06535821793608877,
"volume": 306.0058953803975,
"volume_molar": 9.214052876852938,
"formula_full": "Ba2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.67447605,
"energy_per_atom": -7.2337238025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.43047605,
"band_gap": 3.4966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.328000Z",
"spacegroup": 2
},
{
"id": "mp-1517051",
"created_at": "2022-09-04T14:39:41.891615Z",
"structure_string": "K4 Sr4 Pr4 Bi4 O24\n1.0\n8.797468 0.000000 0.000000\n0.000000 8.766556 0.000000\n0.000000 0.000000 8.858907\nK Sr Pr Bi O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.987313 0.217091 0.276170 O\n0.012687 0.782909 0.276170 O\n0.012687 0.217091 0.723830 O\n0.987313 0.782909 0.723830 O\n0.280203 0.987468 0.198951 O\n0.280203 0.012532 0.801049 O\n0.719797 0.012532 0.198951 O\n0.719797 0.987468 0.801049 O\n0.213054 0.267608 0.987237 O\n0.786946 0.267608 0.012763 O\n0.213054 0.732392 0.012763 O\n0.786946 0.732392 0.987237 O\n0.512687 0.282909 0.223830 O\n0.487313 0.717091 0.223830 O\n0.487313 0.282909 0.776170 O\n0.512687 0.717091 0.776170 O\n0.219797 0.512532 0.301049 O\n0.219797 0.487468 0.698951 O\n0.780203 0.487468 0.301049 O\n0.780203 0.512532 0.698951 O\n0.286946 0.232392 0.512763 O\n0.713054 0.232392 0.487237 O\n0.286946 0.767608 0.487237 O\n0.713054 0.767608 0.512763 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Pr",
"Bi",
"O"
],
"chemical_system": "Bi-K-O-Pr-Sr",
"density": 5.566672461527627,
"density_atomic": 0.05854544907393473,
"volume": 683.2298775176458,
"volume_molar": 10.286266234622056,
"formula_full": "K4 Sr4 Pr4 Bi4 O24",
"formula_reduced": "KSrPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -256.69467972,
"energy_per_atom": -6.417366993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.20667972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0000216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.820000Z",
"spacegroup": 48
}
]
}