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"energy_uncorrected": -334.39410513,
"band_gap": 6.791,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1874067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.148000Z",
"spacegroup": 62
},
{
"id": "mp-1228681",
"created_at": "2022-09-04T14:46:11.246406Z",
"structure_string": "Ba14 Sr10 Mo8 N32\n1.0\n10.715496 0.000000 0.000000\n0.000000 10.087397 0.000000\n0.000000 0.026900 12.110822\nBa Sr Mo N\n14 10 8 32\ndirect\n0.774088 0.558443 0.382849 Ba\n0.274088 0.441557 0.617151 Ba\n0.225508 0.054533 0.119002 Ba\n0.725508 0.945467 0.880998 Ba\n0.227429 0.944533 0.617038 Ba\n0.727429 0.055467 0.382962 Ba\n0.774183 0.443132 0.883172 Ba\n0.274183 0.556868 0.116828 Ba\n0.971604 0.376139 0.146737 Ba\n0.471604 0.623861 0.853263 Ba\n0.971377 0.623104 0.646026 Ba\n0.471377 0.376896 0.353974 Ba\n0.028484 0.122398 0.854514 Ba\n0.528484 0.877602 0.145486 Ba\n0.123971 0.217193 0.396075 Sr\n0.623971 0.782807 0.603925 Sr\n0.876840 0.718990 0.104564 Sr\n0.376840 0.281010 0.895436 Sr\n0.876062 0.281923 0.603242 Sr\n0.376062 0.718077 0.396758 Sr\n0.123753 0.782415 0.895914 Sr\n0.623753 0.217585 0.104086 Sr\n0.034652 0.871505 0.362406 Sr\n0.534652 0.128495 0.637594 Sr\n0.096233 0.551195 0.384505 Mo\n0.596233 0.448805 0.615495 Mo\n0.903584 0.045571 0.116982 Mo\n0.403584 0.954429 0.883018 Mo\n0.902182 0.952709 0.612322 Mo\n0.402182 0.047291 0.387678 Mo\n0.096830 0.452662 0.884675 Mo\n0.596830 0.547338 0.115325 Mo\n0.224319 0.450976 0.318735 N\n0.724319 0.549024 0.681265 N\n0.773661 0.947291 0.181253 N\n0.273661 0.052709 0.818747 N\n0.769610 0.050676 0.675532 N\n0.269610 0.949324 0.324468 N\n0.225542 0.551879 0.818469 N\n0.725542 0.448121 0.181531 N\n0.159378 0.680852 0.482064 N\n0.659378 0.319148 0.517936 N\n0.840865 0.177079 0.019784 N\n0.340865 0.822921 0.980216 N\n0.842208 0.822108 0.514181 N\n0.342208 0.177892 0.485819 N\n0.159791 0.322641 0.982315 N\n0.659791 0.677359 0.017685 N\n0.993492 0.432194 0.464622 N\n0.493492 0.567806 0.535378 N\n0.005735 0.929605 0.034128 N\n0.505735 0.070395 0.965872 N\n0.006188 0.068459 0.530751 N\n0.506188 0.931541 0.469249 N\n0.994304 0.569949 0.965863 N\n0.494304 0.430051 0.034137 N\n0.995685 0.636962 0.278659 N\n0.495685 0.363038 0.721341 N\n0.005025 0.123345 0.226220 N\n0.505025 0.876655 0.773780 N\n0.002407 0.873694 0.721975 N\n0.502407 0.126306 0.278025 N\n0.995010 0.372447 0.776844 N\n0.495010 0.627553 0.223156 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Mo",
"N"
],
"chemical_system": "Ba-Mo-N-Sr",
"density": 5.092334088212652,
"density_atomic": 0.048889428563047406,
"volume": 1309.0764584713058,
"volume_molar": 12.31787921643203,
"formula_full": "Ba14 Sr10 Mo8 N32",
"formula_reduced": "Ba7Sr5(MoN4)4",
"formula_anonymous": "A4B5C7D16",
"energy": -466.14382104,
"energy_per_atom": -7.28349720375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.59182104,
"band_gap": 2.0781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.615000Z",
"spacegroup": 4
}
]
}