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"structure_string": "Ba1 Ta1 N1 O2\n1.0\n4.134105 0.000000 0.000000\n0.000000 4.134105 0.000000\n0.000000 0.000000 4.143125\nBa Ta N O\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"Ta",
"N",
"O"
],
"chemical_system": "Ba-N-O-Ta",
"density": 8.542674057494262,
"density_atomic": 0.07061207312182052,
"volume": 70.80942081071547,
"volume_molar": 8.528485985124037,
"formula_full": "Ba1 Ta1 N1 O2",
"formula_reduced": "BaTaNO2",
"formula_anonymous": "ABCD2",
"energy": -45.17869199,
"energy_per_atom": -9.035738398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.44369199,
"band_gap": 0.3398000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.452000Z",
"spacegroup": 123
},
{
"id": "mp-1227610",
"created_at": "2022-09-04T14:45:57.614158Z",
"structure_string": "Ba2 Sr2 Si8 N8 O8\n1.0\n7.349225 0.000000 0.000000\n0.850942 7.347276 0.000000\n1.713175 0.064571 7.248509\nBa Sr Si N O\n2 2 8 8 8\ndirect\n0.704148 0.821578 0.790529 Ba\n0.708322 0.314079 0.758278 Ba\n0.212324 0.812553 0.749305 Sr\n0.202409 0.313854 0.784504 Sr\n0.373979 0.401393 0.214349 Si\n0.579130 0.646156 0.406175 Si\n0.989600 0.554121 0.414734 Si\n0.786796 0.304294 0.216646 Si\n0.278887 0.807454 0.214892 Si\n0.083507 0.146649 0.413934 Si\n0.877933 0.898650 0.219278 Si\n0.486271 0.056349 0.411110 Si\n0.205625 0.590200 0.274022 N\n0.308418 0.219571 0.367292 N\n0.430850 0.839532 0.361656 N\n0.583791 0.463608 0.261775 N\n0.806988 0.714762 0.371175 N\n0.929033 0.336921 0.372832 N\n0.706061 0.088044 0.272326 N\n0.078000 0.962759 0.279015 N\n0.996330 0.560126 0.634967 O\n0.903590 0.314519 0.006031 O\n0.376601 0.823572 0.998915 O\n0.479100 0.065794 0.633613 O\n0.507098 0.590254 0.624864 O\n0.925810 0.837707 0.006168 O\n0.399440 0.342439 0.002881 O\n0.030162 0.088362 0.633932 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si-Sr",
"density": 3.8803994969679976,
"density_atomic": 0.0715387670192697,
"volume": 391.3961781373435,
"volume_molar": 8.418010277389703,
"formula_full": "Ba2 Sr2 Si8 N8 O8",
"formula_reduced": "BaSrSi4(NO)4",
"formula_anonymous": "ABC4D4E4",
"energy": -222.41217171,
"energy_per_atom": -7.943291846785714,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -214.02817171,
"band_gap": 3.5329000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.895000Z",
"spacegroup": 1
},
{
"id": "mp-1228191",
"created_at": "2022-09-04T14:46:28.062052Z",
"structure_string": "Ba3 Sr1 Si8 N8 O8\n1.0\n-0.001082 0.000724 4.853369\n5.526410 -0.046733 -0.001258\n-0.122153 14.478096 0.002168\nBa Sr Si N O\n3 1 8 8 8\ndirect\n0.705746 0.741611 0.474093 Ba\n0.206079 0.258251 0.526048 Ba\n0.208276 0.754811 0.973880 Ba\n0.710399 0.231458 0.029943 Sr\n0.752445 0.442071 0.704573 Si\n0.252455 0.561820 0.295360 Si\n0.252534 0.059948 0.200379 Si\n0.752446 0.948410 0.799458 Si\n0.253567 0.250086 0.802882 Si\n0.754787 0.744360 0.196198 Si\n0.754216 0.251355 0.298895 Si\n0.254374 0.747470 0.700463 Si\n0.104864 0.277175 0.274020 N\n0.603606 0.725024 0.728254 N\n0.602637 0.227736 0.775426 N\n0.105552 0.775864 0.222314 N\n0.106122 0.465557 0.728719 N\n0.606891 0.535294 0.272466 N\n0.608962 0.033402 0.221860 N\n0.105043 0.966919 0.773847 N\n0.706422 0.370206 0.595834 O\n0.204922 0.633986 0.403697 O\n0.205445 0.133769 0.093253 O\n0.707176 0.896317 0.908842 O\n0.201876 0.304436 0.912230 O\n0.705940 0.666925 0.088333 O\n0.701870 0.196892 0.407804 O\n0.205748 0.798847 0.590928 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Sr",
"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si-Sr",
"density": 4.123914371271382,
"density_atomic": 0.07210928408480913,
"volume": 388.29951448510644,
"volume_molar": 8.351408333103464,
"formula_full": "Ba3 Sr1 Si8 N8 O8",
"formula_reduced": "Ba3SrSi8(NO)8",
"formula_anonymous": "AB3C8D8E8",
"energy": -222.99498357,
"energy_per_atom": -7.964106556071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.61098357,
"band_gap": 3.916700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.041000Z",
"spacegroup": 1
}
]
}