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{
"id": "mp-22854",
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{
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"structure_string": "Sr1 Ga1 Cu3 Se4\n1.0\n6.079860 0.000000 0.000000\n0.000000 6.079860 0.000000\n0.000000 0.000000 6.079860\nSr Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.226651 0.226651 0.226651 Se\n0.773349 0.773349 0.226651 Se\n0.226651 0.773349 0.773349 Se\n0.773349 0.226651 0.773349 Se\n",
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{
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"spacegroup": 221
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{
"id": "mp-1025185",
"created_at": "2022-09-04T14:45:21.178560Z",
"structure_string": "Cs2 Ca1 Cl4\n1.0\n-2.717587 2.717587 8.753357\n2.717587 -2.717587 8.753357\n2.717587 2.717587 -8.753357\nCs Ca Cl\n2 1 4\ndirect\n0.355752 0.355752 0.000000 Cs\n0.644248 0.644248 0.000000 Cs\n0.000000 0.000000 0.000000 Ca\n0.156457 0.156457 0.000000 Cl\n0.843543 0.843543 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
"id": "mp-29857",
"created_at": "2022-09-04T14:40:12.142742Z",
"structure_string": "Bi6 Se8 Br2\n1.0\n2.062735 10.573692 0.000000\n-2.062735 10.573692 0.000000\n0.000000 4.956419 11.151357\nBi Se Br\n6 8 2\ndirect\n0.089055 0.089055 0.037318 Bi\n0.910945 0.910945 0.962682 Bi\n0.672692 0.672692 0.262743 Bi\n0.327308 0.327308 0.737257 Bi\n0.151564 0.151564 0.585412 Bi\n0.848436 0.848436 0.414588 Bi\n0.414431 0.414431 0.491997 Se\n0.585569 0.585569 0.508003 Se\n0.686533 0.686533 0.981648 Se\n0.313467 0.313467 0.018352 Se\n0.077028 0.077028 0.272995 Se\n0.922972 0.922972 0.727005 Se\n0.253503 0.253503 0.357404 Se\n0.746497 0.746497 0.642596 Se\n0.456705 0.456705 0.165394 Br\n0.543295 0.543295 0.834606 Br\n",
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"volume": 486.43835216440254,
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"formula_full": "Bi6 Se8 Br2",
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"spacegroup": 12
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{
"id": "mp-30033",
"created_at": "2022-09-04T14:42:44.602452Z",
"structure_string": "Co1 Br2\n1.0\n1.868943 -3.237104 0.000000\n1.868943 3.237104 0.000000\n0.000000 0.000000 6.906605\nCo Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.206909 Br\n0.666667 0.333333 0.793091 Br\n",
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{
"id": "mp-1212011",
"created_at": "2022-09-04T14:41:52.073833Z",
"structure_string": "In4 Sb4 Se12\n1.0\n4.087040 0.000000 0.000000\n0.000000 9.993680 0.000000\n0.000000 0.000000 14.103916\nIn Sb Se\n4 4 12\ndirect\n0.250000 0.647577 0.546556 In\n0.750000 0.352423 0.453444 In\n0.750000 0.852423 0.046556 In\n0.250000 0.147577 0.953444 In\n0.250000 0.528034 0.137335 Sb\n0.750000 0.471966 0.862665 Sb\n0.750000 0.971966 0.637335 Sb\n0.250000 0.028034 0.362665 Sb\n0.250000 0.002845 0.117903 Se\n0.750000 0.997155 0.882097 Se\n0.750000 0.497155 0.617903 Se\n0.250000 0.502845 0.382097 Se\n0.250000 0.812095 0.703271 Se\n0.750000 0.187905 0.296729 Se\n0.750000 0.687905 0.203271 Se\n0.250000 0.312095 0.796729 Se\n0.250000 0.661025 0.974290 Se\n0.750000 0.338975 0.025710 Se\n0.750000 0.838975 0.474290 Se\n0.250000 0.161025 0.525710 Se\n",
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"formula_full": "In4 Sb4 Se12",
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"spacegroup": 62
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{
"id": "mp-18291",
"created_at": "2022-09-04T14:41:57.407630Z",
"structure_string": "Ba8 Sb8 Te24\n1.0\n4.617072 0.000000 0.000000\n0.000000 17.357667 0.000000\n0.000000 0.000000 18.358502\nBa Sb Te\n8 8 24\ndirect\n0.258350 0.540151 0.666294 Ba\n0.758350 0.959849 0.333706 Ba\n0.741650 0.040151 0.833706 Ba\n0.241650 0.459849 0.166294 Ba\n0.262574 0.396027 0.904503 Ba\n0.762574 0.103973 0.095497 Ba\n0.737426 0.896027 0.595497 Ba\n0.237426 0.603973 0.404503 Ba\n0.775404 0.281176 0.699550 Sb\n0.275404 0.218824 0.300450 Sb\n0.224596 0.781176 0.800450 Sb\n0.724596 0.718824 0.199550 Sb\n0.729124 0.632309 0.970918 Sb\n0.229124 0.867691 0.029082 Sb\n0.270876 0.132309 0.529082 Sb\n0.770876 0.367691 0.470918 Sb\n0.752145 0.475102 0.025385 Te\n0.252145 0.024898 0.974615 Te\n0.247855 0.975102 0.474615 Te\n0.747855 0.524898 0.525385 Te\n0.691545 0.288324 0.191852 Te\n0.191545 0.211676 0.808148 Te\n0.308455 0.788324 0.308148 Te\n0.808455 0.711676 0.691852 Te\n0.279512 0.681165 0.091963 Te\n0.779512 0.818835 0.908037 Te\n0.720488 0.181165 0.408037 Te\n0.220488 0.318835 0.591963 Te\n0.212845 0.736808 0.558677 Te\n0.712845 0.763192 0.441323 Te\n0.787155 0.236808 0.941323 Te\n0.287155 0.263192 0.058677 Te\n0.238192 0.397306 0.368394 Te\n0.738192 0.102694 0.631606 Te\n0.761808 0.897306 0.131606 Te\n0.261808 0.602694 0.868394 Te\n0.739089 0.567042 0.267027 Te\n0.239089 0.932958 0.732973 Te\n0.260911 0.067042 0.232973 Te\n0.760911 0.432958 0.767027 Te\n",
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{
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"structure_string": "Sn4 Cl8 O8\n1.0\n7.209643 0.000000 0.000000\n0.000000 9.348915 0.000000\n0.000000 4.175933 8.546149\nSn Cl O\n4 8 8\ndirect\n0.783437 0.935253 0.395319 Sn\n0.283437 0.564747 0.604681 Sn\n0.216563 0.064747 0.604681 Sn\n0.716563 0.435253 0.395319 Sn\n0.993200 0.752649 0.331161 Cl\n0.493200 0.747351 0.668839 Cl\n0.006800 0.247351 0.668839 Cl\n0.506800 0.252649 0.331161 Cl\n0.040129 0.170440 0.332677 Cl\n0.540129 0.329560 0.667323 Cl\n0.959871 0.829560 0.667323 Cl\n0.459871 0.670440 0.332677 Cl\n0.565391 0.093708 0.047786 O\n0.065391 0.406292 0.952214 O\n0.434609 0.906292 0.952214 O\n0.934609 0.593708 0.047786 O\n0.603941 0.920174 0.956941 O\n0.103941 0.579826 0.043059 O\n0.396059 0.079826 0.043059 O\n0.896059 0.420174 0.956941 O\n",
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{
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"structure_string": "Eu1 Mg2 H5\n1.0\n3.687119 0.000000 0.000000\n0.000000 3.687119 0.000000\n0.000000 0.000000 7.737950\nEu Mg H\n1 2 5\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.293418 Mg\n0.500000 0.500000 0.706582 Mg\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.213634 H\n0.000000 0.500000 0.786366 H\n0.500000 0.000000 0.213634 H\n0.500000 0.000000 0.786366 H\n",
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{
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{
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"structure_string": "K12 Mg2 O8\n1.0\n4.306925 -7.459812 0.000000\n4.306925 7.459812 0.000000\n0.000000 0.000000 6.678335\nK Mg O\n12 2 8\ndirect\n0.073169 0.536585 0.322627 K\n0.536585 0.463415 0.822627 K\n0.463415 0.926831 0.322627 K\n0.536585 0.073169 0.822627 K\n0.926831 0.463415 0.822627 K\n0.463415 0.536585 0.322627 K\n0.855928 0.144072 0.495600 K\n0.711857 0.855928 0.995600 K\n0.144072 0.288143 0.995600 K\n0.855928 0.711857 0.495600 K\n0.288143 0.144072 0.495600 K\n0.144072 0.855928 0.995600 K\n0.333333 0.666667 0.717917 Mg\n0.666667 0.333333 0.217917 Mg\n0.333333 0.666667 0.022306 O\n0.666667 0.333333 0.522306 O\n0.798050 0.201950 0.116965 O\n0.596100 0.798050 0.616965 O\n0.201950 0.403900 0.616965 O\n0.798050 0.596100 0.116965 O\n0.403900 0.201950 0.116965 O\n0.201950 0.798050 0.616965 O\n",
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"volume": 429.13445758945824,
"volume_molar": 11.746855038954399,
"formula_full": "K12 Mg2 O8",
"formula_reduced": "K6MgO4",
"formula_anonymous": "AB4C6",
"energy": -91.00443657,
"energy_per_atom": -4.136565298636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.50843657,
"band_gap": 1.8036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.159000Z",
"spacegroup": 186
}
]
}