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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:08.577533Z",
"structure_string": "Be1 V1 Ir2\n1.0\n-4.327093 5.006622 7.080507\n4.327093 -5.006622 7.080507\n4.327093 5.006622 -7.080507\nBe V Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 V\n0.000000 0.262311 0.262311 Ir\n0.000000 0.737689 0.737689 Ir\n",
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{
"id": "mp-1226868",
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"structure_string": "Cs6 Sm14 Se24\n1.0\n4.270702 0.000000 0.000000\n0.000000 13.177396 0.000000\n0.000000 0.000000 26.821396\nCs Sm Se\n6 14 24\ndirect\n0.500000 0.536203 0.133154 Cs\n0.500000 0.957323 0.864084 Cs\n0.000000 0.042677 0.364084 Cs\n0.000000 0.463797 0.633154 Cs\n0.500000 0.810708 0.470228 Cs\n0.000000 0.189292 0.970228 Cs\n0.500000 0.468608 0.417659 Sm\n0.500000 0.032172 0.583953 Sm\n0.000000 0.967828 0.083953 Sm\n0.000000 0.531392 0.917659 Sm\n0.000000 0.249991 0.499937 Sm\n0.500000 0.750009 0.999937 Sm\n0.500000 0.329534 0.816930 Sm\n0.500000 0.172822 0.181877 Sm\n0.000000 0.827178 0.681877 Sm\n0.000000 0.670466 0.316930 Sm\n0.500000 0.656247 0.788316 Sm\n0.500000 0.843981 0.211414 Sm\n0.000000 0.156019 0.711414 Sm\n0.000000 0.343753 0.288316 Sm\n0.500000 0.397916 0.518451 Se\n0.500000 0.097246 0.481060 Se\n0.000000 0.902754 0.981060 Se\n0.000000 0.602084 0.018451 Se\n0.500000 0.301374 0.710754 Se\n0.500000 0.198024 0.289069 Se\n0.000000 0.801976 0.789069 Se\n0.000000 0.698626 0.210754 Se\n0.500000 0.680036 0.680000 Se\n0.500000 0.820205 0.321878 Se\n0.000000 0.179795 0.821878 Se\n0.000000 0.319964 0.180000 Se\n0.500000 0.380124 0.922221 Se\n0.500000 0.118924 0.076882 Se\n0.000000 0.881076 0.576882 Se\n0.000000 0.619876 0.422221 Se\n0.500000 0.505331 0.303894 Se\n0.500000 0.994649 0.696435 Se\n0.000000 0.005351 0.196435 Se\n0.000000 0.494669 0.803894 Se\n0.500000 0.679461 0.896756 Se\n0.500000 0.818942 0.103509 Se\n0.000000 0.181058 0.603509 Se\n0.000000 0.320539 0.396756 Se\n",
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{
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"structure_string": "Fe8 Se12 O48\n1.0\n9.047655 0.000000 0.000000\n0.000000 8.702148 0.000000\n0.000000 8.459413 12.238898\nFe Se O\n8 12 48\ndirect\n0.468801 0.867466 0.383747 Fe\n0.968801 0.132534 0.116253 Fe\n0.531199 0.132534 0.616253 Fe\n0.031199 0.867466 0.883747 Fe\n0.031105 0.633963 0.614581 Fe\n0.531105 0.366037 0.885419 Fe\n0.968895 0.366037 0.385419 Fe\n0.468895 0.633963 0.114581 Fe\n0.252549 0.457062 0.506379 Se\n0.752549 0.542938 0.993621 Se\n0.747451 0.542938 0.493621 Se\n0.247451 0.457062 0.006379 Se\n0.376397 0.744534 0.651352 Se\n0.876397 0.255466 0.848648 Se\n0.623603 0.255466 0.348648 Se\n0.123603 0.744534 0.151352 Se\n0.118236 0.032120 0.356178 Se\n0.618236 0.967880 0.143822 Se\n0.881764 0.967880 0.643822 Se\n0.381764 0.032120 0.856178 Se\n0.122374 0.494783 0.416149 O\n0.622374 0.505217 0.083851 O\n0.877626 0.505217 0.583851 O\n0.377626 0.494783 0.916149 O\n0.186500 0.459480 0.610972 O\n0.686500 0.540520 0.889028 O\n0.813500 0.540520 0.389028 O\n0.313500 0.459480 0.110972 O\n0.329075 0.249196 0.555130 O\n0.829075 0.750804 0.944870 O\n0.670925 0.750804 0.444870 O\n0.170925 0.249196 0.055130 O\n0.378430 0.622866 0.434554 O\n0.878430 0.377134 0.065446 O\n0.621570 0.377134 0.565446 O\n0.121570 0.622866 0.934554 O\n0.476733 0.548299 0.722356 O\n0.976733 0.451701 0.777644 O\n0.523267 0.451701 0.277644 O\n0.023267 0.548299 0.222356 O\n0.420547 0.887623 0.687894 O\n0.920547 0.112377 0.812106 O\n0.579453 0.112377 0.312106 O\n0.079453 0.887623 0.187894 O\n0.405957 0.851622 0.518009 O\n0.905957 0.148378 0.981991 O\n0.594043 0.148378 0.481991 O\n0.094043 0.851622 0.018009 O\n0.194265 0.706791 0.674474 O\n0.694265 0.293209 0.825526 O\n0.805735 0.293209 0.325526 O\n0.305735 0.706791 0.174474 O\n0.997573 0.119716 0.254028 O\n0.497573 0.880284 0.245972 O\n0.002427 0.880284 0.745972 O\n0.502427 0.119716 0.754028 O\n0.071940 0.810573 0.453450 O\n0.571940 0.189427 0.046550 O\n0.928060 0.189427 0.546550 O\n0.428060 0.810573 0.953450 O\n0.113131 0.166861 0.403606 O\n0.613131 0.833139 0.096394 O\n0.886869 0.833139 0.596394 O\n0.386869 0.166861 0.903606 O\n0.286450 0.032133 0.310354 O\n0.786450 0.967867 0.189646 O\n0.713550 0.967867 0.689646 O\n0.213550 0.032133 0.810354 O\n",
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"updated_at": "2021-11-28T01:38:32.905000Z",
"spacegroup": 191
},
{
"id": "mp-1078140",
"created_at": "2022-09-04T14:48:08.656518Z",
"structure_string": "Mn1 In2 Se4\n1.0\n13.468544 -2.105984 0.000000\n13.468544 2.105984 0.000000\n13.139245 0.000000 3.632777\nMn In Se\n1 2 4\ndirect\n0.232517 0.232517 0.232517 Mn\n0.997112 0.997112 0.997112 In\n0.766359 0.766359 0.766359 In\n0.883094 0.883094 0.883094 Se\n0.126854 0.126854 0.126854 Se\n0.296875 0.296875 0.296875 Se\n0.701189 0.701189 0.701189 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"In",
"Se"
],
"chemical_system": "In-Mn-Se",
"density": 4.837884419632604,
"density_atomic": 0.03396671821025552,
"volume": 206.0840837395501,
"volume_molar": 17.7295337239314,
"formula_full": "Mn1 In2 Se4",
"formula_reduced": "Mn(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -33.62325837,
"energy_per_atom": -4.803322624285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.73525837,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:31.009000Z",
"spacegroup": 160
},
{
"id": "mp-1200936",
"created_at": "2022-09-04T14:48:08.657089Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.653266 -6.370625 0.000000\n3.653266 6.370625 0.000000\n0.000000 0.000000 13.604927\nEr Co H C N O\n2 2 16 12 12 8\ndirect\n0.675332 0.324668 0.750000 Er\n0.324668 0.675332 0.250000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.448327 0.871277 0.808565 H\n0.871277 0.448327 0.191435 H\n0.448327 0.871277 0.691435 H\n0.871277 0.448327 0.308565 H\n0.551673 0.128723 0.191435 H\n0.128723 0.551673 0.808565 H\n0.551673 0.128723 0.308565 H\n0.128723 0.551673 0.691435 H\n0.313014 0.686986 0.963055 H\n0.686986 0.313014 0.036945 H\n0.313014 0.686986 0.536945 H\n0.686986 0.313014 0.463055 H\n0.415980 0.584020 0.898651 H\n0.584020 0.415980 0.101349 H\n0.415980 0.584020 0.601349 H\n0.584020 0.415980 0.398651 H\n0.868222 0.131778 0.939149 C\n0.131778 0.868222 0.060851 C\n0.868222 0.131778 0.560851 C\n0.131778 0.868222 0.439149 C\n0.228636 0.135611 0.913135 C\n0.135611 0.228636 0.086865 C\n0.228636 0.135611 0.586865 C\n0.135611 0.228636 0.413135 C\n0.771364 0.864389 0.086865 C\n0.864389 0.771364 0.913135 C\n0.771364 0.864389 0.413135 C\n0.864389 0.771364 0.586865 C\n0.786623 0.213377 0.899005 N\n0.213377 0.786623 0.100995 N\n0.786623 0.213377 0.600995 N\n0.213377 0.786623 0.399005 N\n0.374438 0.219619 0.860554 N\n0.219619 0.374438 0.139446 N\n0.374438 0.219619 0.639446 N\n0.219619 0.374438 0.360554 N\n0.625562 0.780381 0.139446 N\n0.780381 0.625562 0.860554 N\n0.625562 0.780381 0.360554 N\n0.780381 0.625562 0.639446 N\n0.510093 0.961702 0.750000 O\n0.961702 0.510093 0.250000 O\n0.489907 0.038298 0.250000 O\n0.038298 0.489907 0.750000 O\n0.339269 0.660731 0.895348 O\n0.660731 0.339269 0.104652 O\n0.339269 0.660731 0.604652 O\n0.660731 0.339269 0.395348 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Er-H-N-O",
"density": 2.382799234125843,
"density_atomic": 0.08211335473588426,
"volume": 633.2709236793067,
"volume_molar": 7.333935849253851,
"formula_full": "Er2 Co2 H16 C12 N12 O8",
"formula_reduced": "ErCoH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.99887817,
"energy_per_atom": -6.980747657115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.89487817,
"band_gap": 4.7946,
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"is_magnetic": false,
"total_magnetization": 0.0005081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.579000Z",
"spacegroup": 63
}
]
}