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{
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"structure_string": "Cr8 Hg8 H144 N48 Cl40\n1.0\n14.120443 -0.000000 8.152441\n4.706814 13.312881 8.152441\n0.000000 0.000000 16.304883\nH N Cl Cr Hg\n144 48 40 8 8\ndirect\n0.997433 0.927359 0.187090 H\n0.572641 0.312910 0.111882 H\n0.111882 0.502567 0.572641 H\n0.572641 0.111882 0.502567 H\n0.312910 0.502567 0.111882 H\n0.312910 0.111882 0.572641 H\n0.111882 0.312910 0.502567 H\n0.187090 0.997433 0.927359 H\n0.927359 0.187090 0.997433 H\n0.388118 0.997433 0.187090 H\n0.927359 0.388118 0.187090 H\n0.388118 0.927359 0.997433 H\n0.187090 0.927359 0.388118 H\n0.997433 0.187090 0.388118 H\n0.997433 0.388118 0.927359 H\n0.111882 0.572641 0.312910 H\n0.502567 0.111882 0.312910 H\n0.502567 0.572641 0.111882 H\n0.572641 0.502567 0.312910 H\n0.312910 0.572641 0.502567 H\n0.502567 0.312910 0.572641 H\n0.187090 0.388118 0.997433 H\n0.388118 0.187090 0.927359 H\n0.927359 0.997433 0.388118 H\n0.002567 0.072641 0.812910 H\n0.427359 0.687090 0.888118 H\n0.888118 0.497433 0.427359 H\n0.427359 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Cl\n0.313018 0.313018 0.560946 Cl\n0.560946 0.313018 0.313018 Cl\n0.313018 0.560946 0.313018 Cl\n0.939054 0.186982 0.186982 Cl\n0.186982 0.939054 0.186982 Cl\n0.186982 0.186982 0.939054 Cl\n0.313018 0.313018 0.313018 Cl\n0.813018 0.813018 0.813018 Cl\n0.686982 0.686982 0.439054 Cl\n0.439054 0.686982 0.686982 Cl\n0.686982 0.439054 0.686982 Cl\n0.060946 0.813018 0.813018 Cl\n0.813018 0.060946 0.813018 Cl\n0.813018 0.813018 0.060946 Cl\n0.686982 0.686982 0.686982 Cl\n0.250000 0.419383 0.080617 Cl\n0.080617 0.419383 0.750000 Cl\n0.750000 0.250000 0.080617 Cl\n0.080617 0.750000 0.250000 Cl\n0.419383 0.250000 0.750000 Cl\n0.419383 0.750000 0.080617 Cl\n0.750000 0.419383 0.250000 Cl\n0.080617 0.250000 0.419383 Cl\n0.419383 0.080617 0.250000 Cl\n0.250000 0.080617 0.750000 Cl\n0.250000 0.750000 0.419383 Cl\n0.750000 0.080617 0.419383 Cl\n0.750000 0.580617 0.919383 Cl\n0.919383 0.580617 0.250000 Cl\n0.250000 0.750000 0.919383 Cl\n0.919383 0.250000 0.750000 Cl\n0.580617 0.750000 0.250000 Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
"energy_per_atom": -4.943694466451612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.14822768,
"band_gap": 2.6626000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 23.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
},
{
"id": "mp-1204183",
"created_at": "2022-09-04T14:39:10.672049Z",
"structure_string": "Mo8 H148 C48 N12 Cl32\n1.0\n25.229166 0.000000 0.000000\n0.000000 9.904854 0.000000\n0.000000 0.000000 12.052506\nMo H C N Cl\n8 148 48 12 32\ndirect\n0.601684 0.250000 0.273966 Mo\n0.101684 0.250000 0.226034 Mo\n0.398316 0.750000 0.726034 Mo\n0.898316 0.750000 0.773966 Mo\n0.689473 0.250000 0.194245 Mo\n0.189473 0.250000 0.305755 Mo\n0.310527 0.750000 0.805755 Mo\n0.810527 0.750000 0.694245 Mo\n0.623952 0.250000 0.130788 H\n0.123952 0.250000 0.369212 H\n0.376048 0.750000 0.869212 H\n0.876048 0.750000 0.630788 H\n0.999353 0.250000 0.479573 H\n0.499353 0.250000 0.020427 H\n0.000647 0.750000 0.520427 H\n0.500647 0.750000 0.979573 H\n0.976726 0.341267 0.600534 H\n0.476726 0.158733 0.899466 H\n0.023274 0.841267 0.399466 H\n0.523274 0.658733 0.100534 H\n0.023274 0.658733 0.399466 H\n0.523274 0.841267 0.100534 H\n0.976726 0.158733 0.600534 H\n0.476726 0.341267 0.899466 H\n0.837481 0.250000 0.561879 H\n0.337481 0.250000 0.938121 H\n0.162519 0.750000 0.438121 H\n0.662519 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"nsites": 248,
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"elements": [
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"H",
"C",
"N",
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],
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"formula_full": "Mo8 H148 C48 N12 Cl32",
"formula_reduced": "Mo2H37C12N3Cl8",
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:39:58.391942Z",
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"formula_full": "Re8 H96 C24 S24 N48 Cl48",
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"updated_at": "2021-11-28T01:35:05.828000Z",
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},
{
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"nelements": 6,
"elements": [
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],
"chemical_system": "Ag-C-Cl-H-N-S",
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"density_atomic": 0.09087799602902329,
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"volume_molar": 6.626621429984808,
"formula_full": "Ag4 H144 C60 S12 N24 Cl4",
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"energy": -1364.40809553,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1355.91609553,
"band_gap": 3.459,
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"is_magnetic": false,
"total_magnetization": 0.0446255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.861000Z",
"spacegroup": 2
},
{
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{
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"total_magnetization": 5.2e-06,
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"updated_at": "2021-11-28T01:35:13.810000Z",
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"elements": [
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"band_gap": 5.6686,
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"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.341000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:46:55.769407Z",
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0.369360 0.818150 Cl\n0.369360 0.944296 0.318150 Cl\n0.613319 0.404318 0.902173 Cl\n0.404318 0.613319 0.402173 Cl\n0.846271 0.530162 0.917287 Cl\n0.530162 0.846271 0.417287 Cl\n0.044793 0.683434 0.859143 Cl\n0.683434 0.044793 0.359143 Cl\n0.145746 0.011123 0.734733 Cl\n0.011123 0.145746 0.234733 Cl\n0.953513 0.325319 0.981089 Cl\n0.325319 0.953513 0.481089 Cl\n0.892241 0.177634 0.071156 Cl\n0.177634 0.892241 0.571156 Cl\n0.065772 0.118152 0.039125 Cl\n0.118152 0.065772 0.539125 Cl\n0.166189 0.982384 0.929090 Cl\n0.982384 0.166189 0.429090 Cl\n",
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"elements": [
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],
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"density": 1.832489214118285,
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"volume": 3590.2941692606964,
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"formula_full": "C200 Cl44",
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"energy": -1910.08019844,
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"updated_at": "2021-11-28T01:37:51.304000Z",
"spacegroup": 9
},
{
"id": "mp-1204247",
"created_at": "2022-09-04T14:40:42.333812Z",
"structure_string": "Li16 C64 O16 F144\n1.0\n0.000000 -11.085230 0.000000\n-16.019060 0.000000 4.084797\n-0.002049 0.000000 -16.786588\nLi C O F\n16 64 16 144\ndirect\n0.159572 0.669583 0.371629 Li\n0.659572 0.330417 0.128371 Li\n0.840428 0.330417 0.628371 Li\n0.340428 0.669583 0.871629 Li\n0.935904 0.714803 0.314030 Li\n0.435904 0.285197 0.185970 Li\n0.064096 0.285197 0.685970 Li\n0.564096 0.714803 0.814030 Li\n0.155381 0.769936 0.260221 Li\n0.655381 0.230064 0.239779 Li\n0.844619 0.230064 0.739779 Li\n0.344619 0.769936 0.760221 Li\n0.079161 0.835723 0.422344 Li\n0.579161 0.164277 0.077656 Li\n0.920839 0.164277 0.577656 Li\n0.420839 0.835723 0.922344 Li\n0.807277 0.726657 0.477643 C\n0.307277 0.273343 0.022357 C\n0.192723 0.273343 0.522357 C\n0.692723 0.726657 0.977643 C\n0.968578 0.621449 0.501584 C\n0.468578 0.378551 0.998416 C\n0.031422 0.378551 0.498416 C\n0.531422 0.621449 0.001584 C\n0.991375 0.778594 0.570165 C\n0.491375 0.221406 0.929835 C\n0.008625 0.221406 0.429835 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"elements": [
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"updated_at": "2021-11-28T01:35:11.503000Z",
"spacegroup": 14
}
]
}