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{
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{
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{
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"created_at": "2022-09-04T14:42:06.783162Z",
"structure_string": "Yb2 H6 C2 N6\n1.0\n2.605164 -4.512277 0.000000\n2.605164 4.512277 0.000000\n0.000000 0.000000 6.559756\nYb H C N\n2 6 2 6\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.091392 0.563075 0.750000 H\n0.436925 0.528318 0.750000 H\n0.471682 0.908608 0.750000 H\n0.908608 0.436925 0.250000 H\n0.563075 0.471682 0.250000 H\n0.528318 0.091392 0.250000 H\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.250000 C\n0.918850 0.603678 0.750000 N\n0.396322 0.315173 0.750000 N\n0.684827 0.081150 0.750000 N\n0.081150 0.396322 0.250000 N\n0.603678 0.684827 0.250000 N\n0.315173 0.918850 0.250000 N\n",
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{
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"structure_string": "Na4 Ca2 C4 O6\n1.0\n2.551519 -4.376865 0.000000\n2.551519 4.376865 0.000000\n0.000000 0.000000 10.437859\nNa Ca C O\n4 2 4 6\ndirect\n0.819516 0.180484 0.574040 Na\n0.180484 0.819516 0.074040 Na\n0.819516 0.180484 0.925960 Na\n0.180484 0.819516 0.425960 Na\n0.519350 0.480650 0.250000 Ca\n0.480650 0.519350 0.750000 Ca\n0.853313 0.146687 0.250000 C\n0.146687 0.853313 0.750000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.999624 0.439683 0.250000 O\n0.000376 0.560317 0.750000 O\n0.439683 0.999624 0.750000 O\n0.560317 0.000376 0.250000 O\n0.001665 0.998335 0.250000 O\n0.998335 0.001665 0.750000 O\n",
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"chemical_system": "B-Fe-Si",
"density": 7.00190427858528,
"density_atomic": 0.10255344952112333,
"volume": 156.0162049615349,
"volume_molar": 5.872197169496085,
"formula_full": "Fe10 Si2 B4",
"formula_reduced": "Fe5SiB2",
"formula_anonymous": "AB2C5",
"energy": -127.83245671,
"energy_per_atom": -7.989528544375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.97445671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9487767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.709000Z",
"spacegroup": 140
},
{
"id": "mp-1105368",
"created_at": "2022-09-04T14:43:36.952965Z",
"structure_string": "Nb2 Al2 Br16\n1.0\n4.519878 -9.339015 0.000000\n4.519878 9.339015 0.000000\n0.000000 0.000000 9.181731\nNb Al Br\n2 2 16\ndirect\n0.610202 0.389798 0.250000 Nb\n0.389798 0.610202 0.750000 Nb\n0.813014 0.186986 0.250000 Al\n0.186986 0.813014 0.750000 Al\n0.529952 0.071811 0.250000 Br\n0.071811 0.529952 0.750000 Br\n0.470048 0.928189 0.750000 Br\n0.928189 0.470048 0.250000 Br\n0.630874 0.369126 0.983257 Br\n0.369126 0.630874 0.016743 Br\n0.630874 0.369126 0.516743 Br\n0.369126 0.630874 0.483257 Br\n0.320043 0.260485 0.250000 Br\n0.260485 0.320043 0.750000 Br\n0.679957 0.739515 0.750000 Br\n0.739515 0.679957 0.250000 Br\n0.879479 0.120521 0.458349 Br\n0.120521 0.879479 0.541651 Br\n0.879479 0.120521 0.041651 Br\n0.120521 0.879479 0.958349 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Br"
],
"chemical_system": "Al-Br-Nb",
"density": 3.25242382743203,
"density_atomic": 0.025801660089310594,
"volume": 775.1439221651411,
"volume_molar": 23.34012904268482,
"formula_full": "Nb2 Al2 Br16",
"formula_reduced": "NbAlBr8",
"formula_anonymous": "ABC8",
"energy": -82.04157394999999,
"energy_per_atom": -4.1020786975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.49757395,
"band_gap": 1.5329,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.215000Z",
"spacegroup": 63
}
]
}