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"updated_at": "2021-11-28T01:36:35.045000Z",
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{
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{
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N\n0.550098 0.088705 0.352589 N\n0.550098 0.508608 0.088705 N\n0.508608 0.550098 0.352589 N\n0.352589 0.508608 0.550098 N\n0.550098 0.352589 0.508608 N\n0.147411 0.411295 0.949902 N\n0.411295 0.147411 0.991392 N\n0.991392 0.949902 0.411295 N\n0.050098 0.008608 0.852589 N\n0.491392 0.647411 0.911295 N\n0.911295 0.449902 0.491392 N\n0.491392 0.911295 0.449902 N\n0.647411 0.449902 0.911295 N\n0.647411 0.911295 0.491392 N\n0.911295 0.647411 0.449902 N\n0.852589 0.050098 0.008608 N\n0.008608 0.852589 0.050098 N\n0.588705 0.050098 0.852589 N\n0.008608 0.588705 0.852589 N\n0.588705 0.008608 0.050098 N\n0.852589 0.008608 0.588705 N\n0.050098 0.852589 0.588705 N\n0.050098 0.588705 0.008608 N\n0.911295 0.491392 0.647411 N\n0.449902 0.911295 0.647411 N\n0.449902 0.491392 0.911295 N\n0.491392 0.449902 0.647411 N\n0.647411 0.491392 0.449902 N\n0.449902 0.647411 0.491392 N\n0.852589 0.588705 0.050098 N\n0.588705 0.852589 0.008608 N\n0.008608 0.050098 0.588705 N\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cr",
"Cu",
"Br"
],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
"energy": -1227.3018318400002,
"energy_per_atom": -4.948797709032259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1188.61383184,
"band_gap": 0.2672,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 16.0000898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-1214827",
"created_at": "2022-09-04T14:42:55.396846Z",
"structure_string": "Ba28 Sn12 Te12 Se40\n1.0\n9.513341 0.000000 0.000000\n0.000000 13.168974 0.000000\n0.000000 0.000000 25.645830\nBa Sn Te Se\n28 12 12 40\ndirect\n0.383854 0.307394 0.532434 Ba\n0.616146 0.692606 0.467566 Ba\n0.883854 0.192606 0.467566 Ba\n0.616146 0.692606 0.032434 Ba\n0.116146 0.807394 0.532434 Ba\n0.383854 0.307394 0.967566 Ba\n0.116146 0.807394 0.967566 Ba\n0.883854 0.192606 0.032434 Ba\n0.413869 0.020630 0.658929 Ba\n0.586131 0.979370 0.341071 Ba\n0.913869 0.479370 0.341071 Ba\n0.586131 0.979370 0.158929 Ba\n0.086131 0.520630 0.658929 Ba\n0.413869 0.020630 0.841071 Ba\n0.086131 0.520630 0.841071 Ba\n0.913869 0.479370 0.158929 Ba\n0.102096 0.138451 0.250000 Ba\n0.897904 0.861549 0.750000 Ba\n0.602096 0.361549 0.750000 Ba\n0.397904 0.638451 0.250000 Ba\n0.409824 0.341419 0.152611 Ba\n0.590176 0.658581 0.847389 Ba\n0.909824 0.158581 0.847389 Ba\n0.590176 0.658581 0.652611 Ba\n0.090176 0.841419 0.152611 Ba\n0.409824 0.341419 0.347389 Ba\n0.090176 0.841419 0.347389 Ba\n0.909824 0.158581 0.652611 Ba\n0.696082 0.260282 0.250000 Sn\n0.303918 0.739718 0.750000 Sn\n0.196082 0.239718 0.750000 Sn\n0.803918 0.760282 0.250000 Sn\n0.300675 0.045981 0.054236 Sn\n0.699325 0.954019 0.945764 Sn\n0.800675 0.454019 0.945764 Sn\n0.699325 0.954019 0.554236 Sn\n0.199325 0.545981 0.054236 Sn\n0.300675 0.045981 0.445764 Sn\n0.199325 0.545981 0.445764 Sn\n0.800675 0.454019 0.554236 Sn\n0.180149 0.077758 0.543548 Te\n0.819851 0.922242 0.456452 Te\n0.680149 0.422242 0.456452 Te\n0.819851 0.922242 0.043548 Te\n0.319851 0.577758 0.543548 Te\n0.180149 0.077758 0.956452 Te\n0.319851 0.577758 0.956452 Te\n0.680149 0.422242 0.043548 Te\n0.173593 0.399593 0.250000 Te\n0.826407 0.600407 0.750000 Te\n0.673593 0.100407 0.750000 Te\n0.326407 0.899593 0.250000 Te\n0.331267 0.280055 0.668040 Se\n0.668733 0.719945 0.331960 Se\n0.831267 0.219945 0.331960 Se\n0.668733 0.719945 0.168039 Se\n0.168733 0.780055 0.668040 Se\n0.331267 0.280055 0.831960 Se\n0.168733 0.780055 0.831960 Se\n0.831267 0.219945 0.168039 Se\n0.112498 0.092172 0.121553 Se\n0.887502 0.907828 0.878447 Se\n0.612498 0.407828 0.878447 Se\n0.887502 0.907828 0.621553 Se\n0.387502 0.592172 0.121553 Se\n0.112498 0.092172 0.378447 Se\n0.387502 0.592172 0.378447 Se\n0.612498 0.407828 0.621553 Se\n0.647153 0.453108 0.250000 Se\n0.352847 0.546892 0.750000 Se\n0.147153 0.046892 0.750000 Se\n0.852847 0.953108 0.250000 Se\n0.468468 0.155175 0.250000 Se\n0.531532 0.844825 0.750000 Se\n0.968468 0.344825 0.750000 Se\n0.031532 0.655175 0.250000 Se\n0.511913 0.161703 0.070980 Se\n0.488087 0.838297 0.929020 Se\n0.011913 0.338297 0.929020 Se\n0.488087 0.838297 0.570980 Se\n0.988087 0.661703 0.070980 Se\n0.511913 0.161703 0.429020 Se\n0.988087 0.661703 0.429020 Se\n0.011913 0.338297 0.570980 Se\n0.145676 0.358203 0.072836 Se\n0.854324 0.641797 0.927164 Se\n0.645676 0.141797 0.927164 Se\n0.854324 0.641797 0.572836 Se\n0.354324 0.858203 0.072836 Se\n0.145676 0.358203 0.427164 Se\n0.354324 0.858203 0.427164 Se\n0.645676 0.141797 0.572836 Se\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"Te",
"Se"
],
"chemical_system": "Ba-Se-Sn-Te",
"density": 5.147248102242686,
"density_atomic": 0.028634266587586846,
"volume": 3212.933696715761,
"volume_molar": 21.03123801540159,
"formula_full": "Ba28 Sn12 Te12 Se40",
"formula_reduced": "Ba7Sn3Te3Se10",
"formula_anonymous": "A3B3C7D10",
"energy": -428.43704827,
"energy_per_atom": -4.656924437717391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.49304827,
"band_gap": 1.235,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0179554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.169000Z",
"spacegroup": 62
}
]
}