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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",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Sc",
"Sb",
"O"
],
"chemical_system": "La-Na-O-Sb-Sc",
"density": 5.431109755521829,
"density_atomic": 0.07702855812024045,
"volume": 259.64396177298676,
"volume_molar": 7.818062426404926,
"formula_full": "Na2 La2 Sc2 Sb2 O12",
"formula_reduced": "NaLaScSbO6",
"formula_anonymous": "ABCDE6",
"energy": -152.69641327,
"energy_per_atom": -7.634820663499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.45241327,
"band_gap": 3.3453,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.293000Z",
"spacegroup": 7
},
{
"id": "mp-1522402",
"created_at": "2022-09-04T14:39:21.169957Z",
"structure_string": "Ba4 Sr4 Tb4 Sn4 O24\n1.0\n8.557791 0.000000 0.000000\n0.000000 8.554681 0.000000\n0.000000 0.000000 8.565873\nBa Sr Tb Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.252718 0.250114 0.251248 Tb\n0.747282 0.749886 0.251248 Tb\n0.747282 0.250114 0.748752 Tb\n0.252718 0.749886 0.748752 Tb\n0.746741 0.749648 0.748914 Sn\n0.253259 0.250352 0.748914 Sn\n0.253259 0.749648 0.251086 Sn\n0.746741 0.250352 0.251086 Sn\n0.989080 0.228103 0.271841 O\n0.010920 0.771897 0.271841 O\n0.010920 0.228103 0.728159 O\n0.989080 0.771897 0.728159 O\n0.282017 0.989787 0.218929 O\n0.282017 0.010213 0.781071 O\n0.717983 0.010213 0.218929 O\n0.717983 0.989787 0.781071 O\n0.228175 0.273791 0.989645 O\n0.771825 0.273791 0.010356 O\n0.228175 0.726209 0.010356 O\n0.771825 0.726209 0.989645 O\n0.509328 0.285894 0.215265 O\n0.490672 0.714106 0.215265 O\n0.490672 0.285894 0.784735 O\n0.509328 0.714106 0.784735 O\n0.220393 0.510109 0.286166 O\n0.220393 0.489891 0.713834 O\n0.779607 0.489891 0.286166 O\n0.779607 0.510109 0.713834 O\n0.286807 0.216194 0.510056 O\n0.713193 0.216194 0.489944 O\n0.286807 0.783806 0.489944 O\n0.713193 0.783806 0.510056 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sr",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Sr-Tb",
"density": 6.3400583846032195,
"density_atomic": 0.06378563226959401,
"volume": 627.100470383949,
"volume_molar": 9.44121825828588,
"formula_full": "Ba4 Sr4 Tb4 Sn4 O24",
"formula_reduced": "BaSrTbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -283.66311524,
"energy_per_atom": -7.091577881000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.17511524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.999000Z",
"spacegroup": 16
}
]
}