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{
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{
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"structure_string": "Sr1 Ca1 Y1 Bi1 O6\n1.0\n0.000000 -4.285567 -4.285567\n4.285567 0.000000 -4.285567\n4.285567 -4.285567 0.000000\nSr Ca Y Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.755717 0.244283 0.244283 O\n0.244283 0.755717 0.755717 O\n0.755717 0.244283 0.755717 O\n0.244283 0.755717 0.244283 O\n0.755717 0.755717 0.244283 O\n0.244283 0.244283 0.755717 O\n",
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"updated_at": "2021-11-28T01:36:21.134000Z",
"spacegroup": 216
},
{
"id": "mp-1339908",
"created_at": "2022-09-04T14:43:51.958275Z",
"structure_string": "Ta4 F20\n1.0\n10.086571 0.000000 0.000000\n0.000000 5.539671 0.000000\n0.000000 2.838124 7.419353\nTa F\n4 20\ndirect\n0.751348 0.118329 0.598219 Ta\n0.251348 0.881671 0.901781 Ta\n0.248652 0.881671 0.401781 Ta\n0.748652 0.118329 0.098219 Ta\n0.868443 0.396025 0.569840 F\n0.368443 0.603975 0.930160 F\n0.131557 0.603975 0.430160 F\n0.631557 0.396025 0.069840 F\n0.616724 0.356290 0.485610 F\n0.116724 0.643710 0.014390 F\n0.383276 0.643710 0.514390 F\n0.883276 0.356290 0.985610 F\n0.390842 0.114552 0.798341 F\n0.890842 0.885448 0.701659 F\n0.609158 0.885448 0.201659 F\n0.109158 0.114552 0.298341 F\n0.136386 0.162073 0.873269 F\n0.636386 0.837927 0.626731 F\n0.863614 0.837927 0.126731 F\n0.363614 0.162073 0.373269 F\n0.698234 0.117063 0.846676 F\n0.198234 0.882937 0.653324 F\n0.301766 0.882937 0.153324 F\n0.801766 0.117063 0.346676 F\n",
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{
"id": "mp-1196392",
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"structure_string": "Li8 B8 H40 N8\n1.0\n5.194237 0.000000 0.000000\n0.000000 7.139212 0.000000\n0.000000 0.000000 14.033371\nLi B H N\n8 8 40 8\ndirect\n0.064198 0.451300 0.177283 Li\n0.935802 0.951300 0.322717 Li\n0.435802 0.548700 0.677283 Li\n0.564198 0.048700 0.822717 Li\n0.935802 0.548700 0.822717 Li\n0.064198 0.048700 0.677283 Li\n0.564198 0.451300 0.322717 Li\n0.435802 0.951300 0.177283 Li\n0.533156 0.594883 0.153871 B\n0.466844 0.094883 0.346129 B\n0.966844 0.405117 0.653871 B\n0.033156 0.905117 0.846129 B\n0.466844 0.405117 0.846129 B\n0.533156 0.905117 0.653871 B\n0.033156 0.594883 0.346129 B\n0.966844 0.094883 0.153871 B\n0.354684 0.677494 0.111989 H\n0.645316 0.177494 0.388011 H\n0.145316 0.322506 0.611989 H\n0.854684 0.822506 0.888011 H\n0.645316 0.322506 0.888011 H\n0.354684 0.822506 0.611989 H\n0.854684 0.677494 0.388011 H\n0.145316 0.177494 0.111989 H\n0.584594 0.685599 0.226289 H\n0.415406 0.185599 0.273711 H\n0.915406 0.314401 0.726289 H\n0.084594 0.814401 0.773711 H\n0.415406 0.314401 0.773711 H\n0.584594 0.814401 0.726289 H\n0.084594 0.685599 0.273711 H\n0.915406 0.185599 0.226289 H\n0.446960 0.441102 0.180293 H\n0.553040 0.941102 0.319707 H\n0.053040 0.558898 0.680293 H\n0.946960 0.058898 0.819707 H\n0.553040 0.558898 0.819707 H\n0.446960 0.058898 0.680293 H\n0.946960 0.441102 0.319707 H\n0.053040 0.941102 0.180293 H\n0.858927 0.688368 0.074447 H\n0.141073 0.188368 0.425553 H\n0.641073 0.311632 0.574447 H\n0.358927 0.811632 0.925553 H\n0.141073 0.311632 0.925553 H\n0.858927 0.811632 0.574447 H\n0.358927 0.688368 0.425553 H\n0.641073 0.188368 0.074447 H\n0.747561 0.493593 0.032301 H\n0.252439 0.993593 0.467699 H\n0.752439 0.506407 0.532301 H\n0.247561 0.006407 0.967699 H\n0.252439 0.506407 0.967699 H\n0.747561 0.006407 0.532301 H\n0.247561 0.493593 0.467699 H\n0.752439 0.993593 0.032301 H\n0.781963 0.563223 0.094790 N\n0.218037 0.063223 0.405210 N\n0.718037 0.436777 0.594790 N\n0.281963 0.936777 0.905210 N\n0.218037 0.436777 0.905210 N\n0.781963 0.936777 0.594790 N\n0.281963 0.563223 0.405210 N\n0.718037 0.063223 0.094790 N\n",
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"formula_full": "Li8 B8 H40 N8",
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"spacegroup": 61
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{
"id": "mp-26702",
"created_at": "2022-09-04T14:43:51.889510Z",
"structure_string": "Li4 Sn8 P12 O48\n1.0\n8.804732 0.000000 0.000000\n0.000000 8.614772 0.000000\n0.000000 8.448986 12.308697\nLi Sn P O\n4 8 12 48\ndirect\n0.096032 0.228689 0.696752 Li\n0.596032 0.771311 0.803248 Li\n0.403968 0.228689 0.196752 Li\n0.903968 0.771311 0.303248 Li\n0.532441 0.150019 0.605843 Sn\n0.469676 0.642443 0.115563 Sn\n0.032441 0.849981 0.894157 Sn\n0.969676 0.357557 0.384437 Sn\n0.030324 0.642443 0.615563 Sn\n0.967559 0.150019 0.105843 Sn\n0.530324 0.357557 0.884437 Sn\n0.467559 0.849981 0.394157 Sn\n0.247406 0.465537 0.495387 P\n0.112187 0.744804 0.147689 P\n0.386088 0.037947 0.849118 P\n0.886088 0.962053 0.650882 P\n0.612187 0.255196 0.352311 P\n0.747406 0.534463 0.004613 P\n0.252594 0.465537 0.995387 P\n0.387813 0.744804 0.647689 P\n0.113912 0.037947 0.349118 P\n0.613912 0.962053 0.150882 P\n0.887813 0.255196 0.852311 P\n0.752594 0.534463 0.504613 P\n0.874204 0.518063 0.434276 O\n0.578285 0.763437 0.180757 O\n0.889623 0.048273 0.887413 O\n0.687543 0.341862 0.594471 O\n0.364280 0.328641 0.582068 O\n0.005040 0.631228 0.248197 O\n0.212476 0.041405 0.824972 O\n0.416387 0.885264 0.968433 O\n0.273443 0.661606 0.181904 O\n0.175153 0.369322 0.445002 O\n0.053325 0.726440 0.056853 O\n0.483177 0.999049 0.776152 O\n0.983177 0.000951 0.723848 O\n0.553325 0.273560 0.443147 O\n0.675153 0.630678 0.054998 O\n0.773443 0.338394 0.318096 O\n0.916387 0.114736 0.531567 O\n0.712476 0.958595 0.675028 O\n0.505040 0.368772 0.251803 O\n0.864280 0.671359 0.917932 O\n0.187543 0.658138 0.905529 O\n0.389623 0.951727 0.612587 O\n0.078285 0.236563 0.319243 O\n0.374204 0.481937 0.065724 O\n0.625796 0.518063 0.934276 O\n0.921715 0.763437 0.680757 O\n0.610377 0.048273 0.387413 O\n0.812457 0.341862 0.094471 O\n0.135720 0.328641 0.082068 O\n0.494960 0.631228 0.748197 O\n0.287524 0.041405 0.324972 O\n0.083613 0.885264 0.468433 O\n0.226557 0.661606 0.681904 O\n0.324847 0.369322 0.945002 O\n0.446675 0.726440 0.556853 O\n0.016823 0.999049 0.276152 O\n0.516823 0.000951 0.223848 O\n0.946675 0.273560 0.943147 O\n0.824847 0.630678 0.554998 O\n0.726557 0.338394 0.818096 O\n0.583613 0.114736 0.031567 O\n0.787524 0.958595 0.175028 O\n0.994960 0.368772 0.751803 O\n0.635720 0.671359 0.417932 O\n0.312457 0.658138 0.405529 O\n0.110377 0.951727 0.112587 O\n0.421715 0.236563 0.819243 O\n0.125796 0.481937 0.565724 O\n",
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{
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{
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"O"
],
"chemical_system": "Cs-Fe-O",
"density": 4.684220883641707,
"density_atomic": 0.03551293894656348,
"volume": 901.0800274274843,
"volume_molar": 16.957596128728035,
"formula_full": "Cs16 Fe4 O12",
"formula_reduced": "Cs4FeO3",
"formula_anonymous": "AB3C4",
"energy": -151.65450734,
"energy_per_atom": -4.739203354375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.38650734,
"band_gap": 0.3902999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.498000Z",
"spacegroup": 2
}
]
}