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{
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{
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{
"id": "mp-631355",
"created_at": "2022-09-04T14:45:10.304029Z",
"structure_string": "Sr1 Cr1 Rh2\n1.0\n0.000000 3.328117 3.328117\n3.328117 0.000000 3.328117\n3.328117 3.328117 0.000000\nSr Cr Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
"id": "mp-669703",
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{
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"structure_string": "Sm1 As1\n1.0\n0.000000 2.981667 2.981667\n2.981667 0.000000 2.981667\n2.981667 2.981667 0.000000\nSm As\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 As\n",
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{
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"structure_string": "Sc2 Ir1 Ru1\n1.0\n0.000000 3.221086 3.221086\n3.221086 0.000000 3.221086\n3.221086 3.221086 0.000000\nSc Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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{
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{
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"structure_string": "Al10 H2 O16\n1.0\n2.875123 -4.979859 0.000000\n2.875123 4.979859 0.000000\n0.000000 0.000000 8.721652\nAl H O\n10 2 16\ndirect\n0.826069 0.173931 0.877509 Al\n0.826069 0.652137 0.877509 Al\n0.347863 0.173931 0.877509 Al\n0.173931 0.826069 0.377509 Al\n0.173931 0.347863 0.377509 Al\n0.652137 0.826069 0.377509 Al\n0.333333 0.666667 0.673037 Al\n0.666667 0.333333 0.173037 Al\n0.666667 0.333333 0.541842 Al\n0.333333 0.666667 0.041842 Al\n0.000000 0.000000 0.862959 H\n0.000000 0.000000 0.362959 H\n0.000000 0.000000 0.480226 O\n0.000000 0.000000 0.980226 O\n0.482695 0.517305 0.513378 O\n0.482695 0.965391 0.513378 O\n0.034609 0.517305 0.513378 O\n0.517305 0.482695 0.013378 O\n0.517305 0.034609 0.013378 O\n0.965391 0.482695 0.013378 O\n0.171156 0.828844 0.781286 O\n0.171156 0.342311 0.781286 O\n0.657689 0.828844 0.781286 O\n0.828844 0.171156 0.281286 O\n0.828844 0.657689 0.281286 O\n0.342311 0.171156 0.281286 O\n0.666667 0.333333 0.758717 O\n0.333333 0.666667 0.258717 O\n",
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{
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"structure_string": "Mn12 O7 F17\n1.0\n4.729886 0.000000 0.000000\n0.240492 5.791797 0.000000\n0.103293 0.173684 16.019817\nMn O F\n12 7 17\ndirect\n0.999268 0.152395 0.415730 Mn\n0.026883 0.837400 0.239669 Mn\n0.003913 0.860098 0.916169 Mn\n0.016172 0.154934 0.076898 Mn\n0.031951 0.853976 0.577409 Mn\n0.007922 0.165440 0.738956 Mn\n0.493527 0.330308 0.592809 Mn\n0.498133 0.326318 0.929218 Mn\n0.533939 0.337771 0.260123 Mn\n0.491150 0.649888 0.083384 Mn\n0.508480 0.656612 0.419905 Mn\n0.525273 0.641997 0.750686 Mn\n0.222548 0.118806 0.636982 O\n0.209858 0.119541 0.970521 O\n0.234164 0.887698 0.128403 O\n0.223267 0.887730 0.465107 O\n0.710720 0.382925 0.032524 O\n0.735689 0.389095 0.371710 O\n0.717684 0.367629 0.693125 O\n0.216949 0.121322 0.306502 F\n0.237034 0.895009 0.800326 F\n0.264304 0.398880 0.149312 F\n0.276673 0.616244 0.312944 F\n0.264899 0.387252 0.484305 F\n0.274395 0.385064 0.817232 F\n0.256040 0.611556 0.647562 F\n0.254314 0.616959 0.976480 F\n0.722338 0.619955 0.193480 F\n0.716031 0.613527 0.534016 F\n0.733652 0.612223 0.867541 F\n0.758052 0.891425 0.350372 F\n0.788100 0.122638 0.184537 F\n0.759206 0.114349 0.518993 F\n0.739891 0.881706 0.022350 F\n0.770042 0.117760 0.848269 F\n0.777537 0.873568 0.686452 F\n",
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{
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"id": "mp-1182544",
"created_at": "2022-09-04T14:45:08.590155Z",
"structure_string": "Co4 Br12 N20\n1.0\n6.869018 0.000000 0.000000\n0.000000 9.908942 0.000000\n0.000000 0.000000 16.661090\nCo Br N\n4 12 20\ndirect\n0.616329 0.250000 0.852360 Co\n0.883671 0.250000 0.352360 Co\n0.383671 0.750000 0.147640 Co\n0.116329 0.750000 0.647640 Co\n0.618868 0.250000 0.100150 Br\n0.881132 0.250000 0.600150 Br\n0.381132 0.750000 0.899850 Br\n0.118868 0.750000 0.399850 Br\n0.256061 0.408912 0.290921 Br\n0.243939 0.091088 0.790921 Br\n0.743939 0.908912 0.709079 Br\n0.756061 0.591088 0.209079 Br\n0.743939 0.591088 0.709079 Br\n0.756061 0.908912 0.209079 Br\n0.256061 0.091088 0.290921 Br\n0.243939 0.408912 0.790921 Br\n0.656169 0.250000 0.980530 N\n0.843831 0.250000 0.480530 N\n0.343831 0.750000 0.019470 N\n0.156169 0.750000 0.519470 N\n0.768384 0.250000 0.782675 N\n0.731616 0.250000 0.282675 N\n0.231616 0.750000 0.217325 N\n0.268384 0.750000 0.717325 N\n0.357025 0.250000 0.832506 N\n0.142975 0.250000 0.332506 N\n0.642975 0.750000 0.167494 N\n0.857025 0.750000 0.667494 N\n0.663703 0.137529 0.942493 N\n0.836297 0.362471 0.442493 N\n0.336297 0.637529 0.057507 N\n0.163703 0.862471 0.557507 N\n0.336297 0.862471 0.057507 N\n0.163703 0.637529 0.557507 N\n0.663703 0.362471 0.942493 N\n0.836297 0.137529 0.442493 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.1593934474403635,
"density_atomic": 0.03174513290246225,
"volume": 1134.0321085002522,
"volume_molar": 18.97028051041142,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -184.1306211,
"energy_per_atom": -5.114739475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.91062109999996,
"band_gap": 0.3793999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9974881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.809000Z",
"spacegroup": 62
}
]
}