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{
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{
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{
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"structure_string": "K8 Er24 F80\n1.0\n4.091818 7.087018 0.000000\n-4.091818 7.087018 0.000000\n0.000000 4.689465 26.800114\nK Er F\n8 24 80\ndirect\n0.658869 0.658869 0.497112 K\n0.495046 0.495046 0.995042 K\n0.789608 0.789608 0.121824 K\n0.287206 0.287206 0.615355 K\n0.913618 0.913618 0.745837 K\n0.410686 0.410686 0.245268 K\n0.036077 0.036077 0.371958 K\n0.205532 0.205532 0.871196 K\n0.546776 0.024765 0.369485 Er\n0.789116 0.789116 0.617540 Er\n0.003918 0.003918 0.997643 Er\n0.896210 0.417200 0.748044 Er\n0.024765 0.546776 0.369485 Er\n0.485409 0.000764 0.999435 Er\n0.544949 0.544949 0.370103 Er\n0.279728 0.279728 0.118287 Er\n0.698964 0.698964 0.869532 Er\n0.801196 0.279849 0.118063 Er\n0.902537 0.419583 0.248465 Er\n0.155094 0.673613 0.499008 Er\n0.417200 0.896210 0.748044 Er\n0.697561 0.218488 0.869019 Er\n0.279849 0.801196 0.118063 Er\n0.419583 0.902537 0.248465 Er\n0.000764 0.485409 0.999435 Er\n0.272145 0.790986 0.618318 Er\n0.901947 0.901947 0.246974 Er\n0.418110 0.418110 0.746617 Er\n0.154484 0.154484 0.498974 Er\n0.218488 0.697561 0.869019 Er\n0.673613 0.155094 0.499008 Er\n0.790986 0.272145 0.618318 Er\n0.593073 0.923539 0.681641 F\n0.591186 0.269284 0.681199 F\n0.918145 0.263857 0.684995 F\n0.769619 0.091621 0.181593 F\n0.981831 0.430863 0.086242 F\n0.849391 0.511729 0.599093 F\n0.425635 0.092624 0.182901 F\n0.863431 0.863431 0.337120 F\n0.518823 0.518823 0.599284 F\n0.715230 0.268353 0.780502 F\n0.127224 0.462052 0.762918 F\n0.184337 0.526346 0.935729 F\n0.184740 0.184740 0.267082 F\n0.857262 0.182926 0.931989 F\n0.278744 0.834950 0.530947 F\n0.850770 0.179085 0.264781 F\n0.040339 0.717049 0.016228 F\n0.402593 0.402593 0.836726 F\n0.423457 0.765229 0.184119 F\n0.092624 0.425635 0.182901 F\n0.710109 0.710109 0.018624 F\n0.680903 0.020174 0.434103 F\n0.128949 0.128949 0.765615 F\n0.430863 0.981831 0.086242 F\n0.696857 0.696857 0.394095 F\n0.263857 0.918145 0.684995 F\n0.993187 0.644469 0.853286 F\n0.432862 0.432862 0.517194 F\n0.111314 0.111314 0.587216 F\n0.532286 0.532286 0.893292 F\n0.179085 0.850770 0.264781 F\n0.112473 0.112473 0.140909 F\n0.264893 0.604730 0.352530 F\n0.269284 0.591186 0.681199 F\n0.567654 0.567654 0.102526 F\n0.524326 0.849318 0.934960 F\n0.020174 0.680903 0.434103 F\n0.644469 0.993187 0.853286 F\n0.849318 0.524326 0.934960 F\n0.717035 0.717035 0.780519 F\n0.172350 0.172350 0.975668 F\n0.462052 0.127224 0.762918 F\n0.418790 0.863816 0.337214 F\n0.268353 0.715230 0.780502 F\n0.978370 0.978370 0.850636 F\n0.923539 0.593073 0.681641 F\n0.026833 0.586549 0.280304 F\n0.568932 0.238019 0.101877 F\n0.834950 0.278744 0.530947 F\n0.352286 0.681127 0.435135 F\n0.662789 0.113303 0.585976 F\n0.300823 0.852060 0.030183 F\n0.581734 0.581734 0.281586 F\n0.113303 0.662789 0.585976 F\n0.301210 0.301210 0.031487 F\n0.105070 0.429890 0.516816 F\n0.238019 0.568932 0.101877 F\n0.091621 0.769619 0.181593 F\n0.021652 0.351781 0.434422 F\n0.863816 0.418790 0.337214 F\n0.765229 0.423457 0.184119 F\n0.399761 0.845311 0.836022 F\n0.511729 0.849391 0.599093 F\n0.584827 0.584827 0.724549 F\n0.604730 0.264893 0.352530 F\n0.845311 0.399761 0.836022 F\n0.526346 0.184337 0.935729 F\n0.747397 0.747397 0.224067 F\n0.351781 0.021652 0.434422 F\n0.852060 0.300823 0.030183 F\n0.429890 0.105070 0.516816 F\n0.182926 0.857262 0.931989 F\n0.833288 0.833288 0.530706 F\n0.001688 0.001688 0.475536 F\n0.586549 0.026833 0.280304 F\n0.941572 0.941572 0.641023 F\n0.273051 0.273051 0.352687 F\n0.717049 0.040339 0.016228 F\n0.681127 0.352286 0.435135 F\n0.984311 0.984311 0.085012 F\n",
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{
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"id": "mp-1246824",
"created_at": "2022-09-04T14:39:46.524434Z",
"structure_string": "Ba12 Sb24 N48\n1.0\n11.520297 0.000000 0.000000\n0.000000 11.520297 0.000000\n0.000000 0.000000 11.520297\nBa Sb N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.123521 0.876479 0.376479 Ba\n0.876479 0.376479 0.123521 Ba\n0.376479 0.123521 0.876479 Ba\n0.623521 0.623521 0.623521 Ba\n0.876479 0.123521 0.623521 Ba\n0.123521 0.623521 0.876479 Ba\n0.623521 0.876479 0.123521 Ba\n0.376479 0.376479 0.376479 Ba\n0.393390 0.703430 0.344052 Sb\n0.606610 0.203430 0.155948 Sb\n0.106610 0.296570 0.844052 Sb\n0.893390 0.796570 0.655948 Sb\n0.344052 0.393390 0.703430 Sb\n0.155948 0.606610 0.203430 Sb\n0.844052 0.106610 0.296570 Sb\n0.655948 0.893390 0.796570 Sb\n0.703430 0.344052 0.393390 Sb\n0.203430 0.155948 0.606610 Sb\n0.296570 0.844052 0.106610 Sb\n0.796570 0.655948 0.893390 Sb\n0.606610 0.296570 0.655948 Sb\n0.393390 0.796570 0.844052 Sb\n0.893390 0.703430 0.155948 Sb\n0.106610 0.203430 0.344052 Sb\n0.655948 0.606610 0.296570 Sb\n0.844052 0.393390 0.796570 Sb\n0.155948 0.893390 0.703430 Sb\n0.344052 0.106610 0.203430 Sb\n0.296570 0.655948 0.606610 Sb\n0.796570 0.844052 0.393390 Sb\n0.703430 0.155948 0.893390 Sb\n0.203430 0.344052 0.106610 Sb\n0.372253 0.858275 0.266045 N\n0.627747 0.358275 0.233955 N\n0.127747 0.141725 0.766045 N\n0.872253 0.641725 0.733955 N\n0.266045 0.372253 0.858275 N\n0.233955 0.627747 0.358275 N\n0.766045 0.127747 0.141725 N\n0.733955 0.872253 0.641725 N\n0.858275 0.266045 0.372253 N\n0.358275 0.233955 0.627747 N\n0.141725 0.766045 0.127747 N\n0.641725 0.733955 0.872253 N\n0.627747 0.141725 0.733955 N\n0.372253 0.641725 0.766045 N\n0.872253 0.858275 0.233955 N\n0.127747 0.358275 0.266045 N\n0.733955 0.627747 0.141725 N\n0.766045 0.372253 0.641725 N\n0.233955 0.872253 0.858275 N\n0.266045 0.127747 0.358275 N\n0.141725 0.733955 0.627747 N\n0.641725 0.766045 0.372253 N\n0.858275 0.233955 0.872253 N\n0.358275 0.266045 0.127747 N\n0.424289 0.732374 0.513587 N\n0.575711 0.232374 0.986413 N\n0.075711 0.267626 0.013587 N\n0.924289 0.767626 0.486413 N\n0.513587 0.424289 0.732374 N\n0.986413 0.575711 0.232374 N\n0.013587 0.075711 0.267626 N\n0.486413 0.924289 0.767626 N\n0.732374 0.513587 0.424289 N\n0.232374 0.986413 0.575711 N\n0.267626 0.013587 0.075711 N\n0.767626 0.486413 0.924289 N\n0.575711 0.267626 0.486413 N\n0.424289 0.767626 0.013587 N\n0.924289 0.732374 0.986413 N\n0.075711 0.232374 0.513587 N\n0.486413 0.575711 0.267626 N\n0.013587 0.424289 0.767626 N\n0.986413 0.924289 0.732374 N\n0.513587 0.075711 0.232374 N\n0.267626 0.486413 0.575711 N\n0.767626 0.013587 0.424289 N\n0.732374 0.986413 0.924289 N\n0.232374 0.513587 0.075711 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"N"
],
"chemical_system": "Ba-N-Sb",
"density": 5.693709654097539,
"density_atomic": 0.05493994992782107,
"volume": 1528.942056014929,
"volume_molar": 10.961314613340129,
"formula_full": "Ba12 Sb24 N48",
"formula_reduced": "Ba(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -524.96938469,
"energy_per_atom": -6.2496355320238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.64138469,
"band_gap": 1.3093000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0130026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.437000Z",
"spacegroup": 205
}
]
}