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{
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{
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"structure_string": "Na2 La2 Sc2 Sb2 O12\n1.0\n5.704027 0.000000 0.000000\n0.000000 5.687076 0.000000\n0.000000 5.662666 8.004010\nNa La Sc Sb O\n2 2 2 2 12\ndirect\n0.245674 0.256553 0.749749 Na\n0.754326 0.256553 0.249749 Na\n0.260333 0.735158 0.250144 La\n0.739667 0.735158 0.750144 La\n0.248990 0.996477 0.502263 Sc\n0.751010 0.996477 0.002263 Sc\n0.751347 0.500497 0.498932 Sb\n0.248653 0.500497 0.998932 Sb\n0.754835 0.162823 0.741690 O\n0.245165 0.162823 0.241690 O\n0.742755 0.825309 0.256184 O\n0.257245 0.825309 0.756184 O\n0.980057 0.709348 0.548418 O\n0.019943 0.709348 0.048418 O\n0.507920 0.301294 0.452602 O\n0.492080 0.301294 0.952602 O\n0.501567 0.691387 0.547886 O\n0.498433 0.691387 0.047886 O\n0.011235 0.321154 0.452132 O\n0.988765 0.321154 0.952132 O\n",
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{
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"energy_uncorrected": -128.11199288,
"band_gap": 0.0732999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9983074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.049000Z",
"spacegroup": 7
},
{
"id": "mp-1522351",
"created_at": "2022-09-04T14:45:58.095613Z",
"structure_string": "K4 Sr4 La4 W4 O24\n1.0\n8.567163 0.000000 0.000000\n0.000000 8.543909 0.000000\n0.000000 0.000000 8.547774\nK Sr La W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.500000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024612 0.206570 0.278331 O\n0.975388 0.793430 0.278331 O\n0.975388 0.206570 0.721669 O\n0.024612 0.793430 0.721669 O\n0.270599 0.025711 0.216516 O\n0.270599 0.974289 0.783484 O\n0.729401 0.974289 0.216516 O\n0.729401 0.025711 0.783484 O\n0.218180 0.275614 0.025530 O\n0.781820 0.275614 0.974470 O\n0.218180 0.724386 0.974470 O\n0.781820 0.724386 0.025530 O\n0.475388 0.293430 0.221669 O\n0.524612 0.706570 0.221669 O\n0.524612 0.293430 0.778331 O\n0.475388 0.706570 0.778331 O\n0.229401 0.474289 0.283484 O\n0.229401 0.525711 0.716516 O\n0.770599 0.525711 0.283484 O\n0.770599 0.474289 0.716516 O\n0.281820 0.224386 0.474470 O\n0.718180 0.224386 0.525530 O\n0.281820 0.775614 0.525530 O\n0.718180 0.775614 0.474470 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "K-La-O-Sr-W",
"density": 5.790625216205638,
"density_atomic": 0.06393126770823024,
"volume": 625.6719354065079,
"volume_molar": 9.419711161499047,
"formula_full": "K4 Sr4 La4 W4 O24",
"formula_reduced": "KSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -317.01017507,
"energy_per_atom": -7.92525437675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.77017507,
"band_gap": 2.9551000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.373000Z",
"spacegroup": 48
}
]
}