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{
"id": "mp-1197013",
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"structure_string": "B8 As4 H52 C12 Br12 N4\n1.0\n11.556031 0.000000 0.000000\n0.000000 6.780312 0.000000\n-4.207610 0.000000 18.255279\nB As H C Br N\n8 4 52 12 12 4\ndirect\n0.793857 0.614933 0.147028 B\n0.206143 0.114933 0.352972 B\n0.206143 0.385067 0.852972 B\n0.793857 0.885067 0.647028 B\n0.688007 0.564633 0.313716 B\n0.311993 0.064633 0.186284 B\n0.311993 0.435367 0.686284 B\n0.688007 0.935367 0.813716 B\n0.820207 0.514692 0.255774 As\n0.179793 0.014692 0.244226 As\n0.179793 0.485308 0.744226 As\n0.820207 0.985308 0.755774 As\n0.595987 0.515040 0.273196 H\n0.404013 0.015040 0.226804 H\n0.404013 0.484960 0.726804 H\n0.595987 0.984960 0.773196 H\n0.695933 0.738048 0.328979 H\n0.304067 0.238048 0.171021 H\n0.304067 0.261952 0.671021 H\n0.695933 0.761952 0.828979 H\n0.853842 0.297800 0.255300 H\n0.146158 0.797800 0.244700 H\n0.146158 0.702200 0.744700 H\n0.853842 0.202200 0.755300 H\n0.939864 0.596731 0.295582 H\n0.060136 0.096731 0.204418 H\n0.060136 0.403269 0.704418 H\n0.939864 0.903269 0.795582 H\n0.827343 0.635426 0.452485 H\n0.172657 0.135426 0.047515 H\n0.172657 0.364574 0.547515 H\n0.827343 0.864574 0.952485 H\n0.823939 0.393723 0.490757 H\n0.176061 0.893723 0.009243 H\n0.176061 0.606277 0.509243 H\n0.823939 0.106277 0.990757 H\n0.892701 0.430849 0.415094 H\n0.107299 0.930849 0.084906 H\n0.107299 0.569151 0.584906 H\n0.892701 0.069151 0.915094 H\n0.608886 0.418532 0.472450 H\n0.391114 0.918532 0.027550 H\n0.391114 0.581468 0.527550 H\n0.608886 0.081468 0.972450 H\n0.621024 0.663265 0.437942 H\n0.378976 0.163265 0.062058 H\n0.378976 0.336735 0.562058 H\n0.621024 0.836735 0.937942 H\n0.521021 0.490100 0.384315 H\n0.478979 0.990100 0.115685 H\n0.478979 0.509900 0.615685 H\n0.521021 0.009900 0.884315 H\n0.762859 0.168312 0.351951 H\n0.237141 0.668312 0.148049 H\n0.237141 0.831688 0.648049 H\n0.762859 0.331688 0.851951 H\n0.691187 0.147983 0.427059 H\n0.308813 0.647983 0.072941 H\n0.308813 0.852017 0.572941 H\n0.691187 0.352017 0.927059 H\n0.604581 0.195783 0.336603 H\n0.395419 0.695783 0.163397 H\n0.395419 0.804217 0.663397 H\n0.604581 0.304217 0.836603 H\n0.819985 0.477343 0.440282 C\n0.180015 0.977343 0.059718 C\n0.180015 0.522657 0.559718 C\n0.819985 0.022657 0.940282 C\n0.606406 0.507836 0.423273 C\n0.393594 0.007836 0.076727 C\n0.393594 0.492164 0.576727 C\n0.606406 0.992164 0.923273 C\n0.689620 0.222725 0.374884 C\n0.310380 0.722725 0.125116 C\n0.310380 0.777275 0.625116 C\n0.689620 0.277275 0.874884 C\n0.935491 0.531545 0.106460 Br\n0.064509 0.031545 0.393540 Br\n0.064509 0.468455 0.893540 Br\n0.935491 0.968455 0.606460 Br\n0.781133 0.912584 0.149573 Br\n0.218867 0.412584 0.350427 Br\n0.218867 0.087416 0.850427 Br\n0.781133 0.587416 0.649573 Br\n0.642599 0.489971 0.088812 Br\n0.357401 0.989971 0.411188 Br\n0.357401 0.510029 0.911188 Br\n0.642599 0.010029 0.588812 Br\n0.703911 0.439844 0.388044 N\n0.296089 0.939844 0.111956 N\n0.296089 0.560156 0.611956 N\n0.703911 0.060156 0.888044 N\n",
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"formula_full": "B8 As4 H52 C12 Br12 N4",
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{
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"structure_string": "B4 N4\n1.0\n4.938593 0.000000 0.000000\n0.000000 3.927050 0.000000\n0.000000 1.847756 4.583040\nB N\n4 4\ndirect\n0.642237 0.499729 0.642029 B\n0.357763 0.500271 0.357971 B\n0.142237 0.500271 0.857971 B\n0.857763 0.499729 0.142029 B\n0.656547 0.498966 0.343559 N\n0.843453 0.498966 0.843559 N\n0.343453 0.501034 0.656441 N\n0.156547 0.501034 0.156441 N\n",
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{
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{
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{
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{
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"structure_string": "Cr18 N12 O60\n1.0\n6.309522 -10.928413 0.000000\n6.309522 10.928413 0.000000\n0.000000 0.000000 13.403149\nCr N O\n18 12 60\ndirect\n0.949052 0.631325 0.576881 Cr\n0.368675 0.317727 0.576881 Cr\n0.682273 0.050948 0.576881 Cr\n0.050948 0.368675 0.076881 Cr\n0.631325 0.682273 0.076881 Cr\n0.317727 0.949052 0.076881 Cr\n0.050948 0.368675 0.423119 Cr\n0.631325 0.682273 0.423119 Cr\n0.317727 0.949052 0.423119 Cr\n0.949052 0.631325 0.923119 Cr\n0.368675 0.317727 0.923119 Cr\n0.682273 0.050948 0.923119 Cr\n0.159723 0.761191 0.750000 Cr\n0.238809 0.398532 0.750000 Cr\n0.601468 0.840277 0.750000 Cr\n0.840277 0.238809 0.250000 Cr\n0.761191 0.601468 0.250000 Cr\n0.398532 0.159723 0.250000 Cr\n0.671110 0.572506 0.750000 N\n0.427494 0.098604 0.750000 N\n0.901396 0.328890 0.750000 N\n0.328890 0.427494 0.250000 N\n0.572506 0.901396 0.250000 N\n0.098604 0.671110 0.250000 N\n0.666667 0.333333 0.447168 N\n0.333333 0.666667 0.947168 N\n0.333333 0.666667 0.552832 N\n0.666667 0.333333 0.052832 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.909221 0.735324 0.587834 O\n0.264676 0.173897 0.587834 O\n0.826103 0.090779 0.587834 O\n0.090779 0.264676 0.087834 O\n0.735324 0.826103 0.087834 O\n0.173897 0.909221 0.087834 O\n0.090779 0.264676 0.412166 O\n0.735324 0.826103 0.412166 O\n0.173897 0.909221 0.412166 O\n0.909221 0.735324 0.912166 O\n0.264676 0.173897 0.912166 O\n0.826103 0.090779 0.912166 O\n0.837357 0.502937 0.621231 O\n0.497063 0.334419 0.621231 O\n0.665581 0.162643 0.621231 O\n0.162643 0.497063 0.121231 O\n0.502937 0.665581 0.121231 O\n0.334419 0.837357 0.121231 O\n0.162643 0.497063 0.378769 O\n0.502937 0.665581 0.378769 O\n0.334419 0.837357 0.378769 O\n0.837357 0.502937 0.878769 O\n0.497063 0.334419 0.878769 O\n0.665581 0.162643 0.878769 O\n0.961497 0.609591 0.457586 O\n0.390409 0.351907 0.457586 O\n0.648093 0.038503 0.457586 O\n0.038503 0.390409 0.957586 O\n0.609591 0.648093 0.957586 O\n0.351907 0.961497 0.957586 O\n0.038503 0.390409 0.542414 O\n0.609591 0.648093 0.542414 O\n0.351907 0.961497 0.542414 O\n0.961497 0.609591 0.042414 O\n0.390409 0.351907 0.042414 O\n0.648093 0.038503 0.042414 O\n0.087860 0.673390 0.641844 O\n0.326610 0.414470 0.641844 O\n0.585530 0.912140 0.641844 O\n0.912140 0.326610 0.141844 O\n0.673390 0.585530 0.141844 O\n0.414470 0.087860 0.141844 O\n0.912140 0.326610 0.358156 O\n0.673390 0.585530 0.358156 O\n0.414470 0.087860 0.358156 O\n0.087860 0.673390 0.858156 O\n0.326610 0.414470 0.858156 O\n0.585530 0.912140 0.858156 O\n0.144644 0.879174 0.750000 O\n0.120826 0.265470 0.750000 O\n0.734530 0.855356 0.750000 O\n0.855356 0.120826 0.250000 O\n0.879174 0.734530 0.250000 O\n0.265470 0.144644 0.250000 O\n0.300863 0.800361 0.750000 O\n0.199639 0.500502 0.750000 O\n0.499498 0.699137 0.750000 O\n0.699137 0.199639 0.250000 O\n0.800361 0.499498 0.250000 O\n0.500502 0.300863 0.250000 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.8542272627651324,
"density_atomic": 0.048691382979176814,
"volume": 1848.3763346481467,
"volume_molar": 12.367980516337783,
"formula_full": "Cr18 N12 O60",
"formula_reduced": "Cr3(NO5)2",
"formula_anonymous": "A2B3C10",
"energy": -600.04033166,
"energy_per_atom": -6.667114796222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.83833166,
"band_gap": 0.0865,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.3456995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.979000Z",
"spacegroup": 176
},
{
"id": "mp-1214856",
"created_at": "2022-09-04T14:39:59.957235Z",
"structure_string": "Al4 S4 N4 Cl12\n1.0\n10.026734 0.000000 0.000000\n0.000000 7.398322 0.000000\n0.000000 4.075049 8.664321\nAl S N Cl\n4 4 4 12\ndirect\n0.869861 0.731625 0.164145 Al\n0.130139 0.268375 0.835855 Al\n0.369861 0.268375 0.335855 Al\n0.630139 0.731625 0.664145 Al\n0.966531 0.353078 0.117407 S\n0.033469 0.646922 0.882593 S\n0.466531 0.646922 0.382593 S\n0.533469 0.353078 0.617407 S\n0.955987 0.599913 0.048239 N\n0.044013 0.400087 0.951761 N\n0.455987 0.400087 0.451761 N\n0.544013 0.599913 0.548239 N\n0.479525 0.905271 0.708622 Cl\n0.520475 0.094729 0.291378 Cl\n0.979525 0.094729 0.791378 Cl\n0.020475 0.905271 0.208622 Cl\n0.695052 0.882093 0.051688 Cl\n0.304948 0.117907 0.948312 Cl\n0.195052 0.117907 0.448312 Cl\n0.804948 0.882093 0.551688 Cl\n0.829139 0.455983 0.362075 Cl\n0.170861 0.544017 0.637925 Cl\n0.329139 0.544017 0.137925 Cl\n0.670861 0.455983 0.862075 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-S",
"density": 1.85410317246855,
"density_atomic": 0.037340831525726634,
"volume": 642.7280545015386,
"volume_molar": 16.127495060871738,
"formula_full": "Al4 S4 N4 Cl12",
"formula_reduced": "AlSNCl3",
"formula_anonymous": "ABCD3",
"energy": -116.46349145,
"energy_per_atom": -4.852645477083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.65149145,
"band_gap": 2.4413,
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"total_magnetization": 0.0065007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.150000Z",
"spacegroup": 14
}
]
}