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{
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"structure_string": "Rb4 U12 Pd8 S34\n1.0\n10.312406 0.000000 0.000000\n0.000000 10.312406 0.000000\n0.000000 0.000000 12.714583\nRb U Pd S\n4 12 8 34\ndirect\n0.500000 0.500000 0.215549 Rb\n0.000000 0.000000 0.715549 Rb\n0.500000 0.500000 0.784451 Rb\n0.000000 0.000000 0.284451 Rb\n0.618249 0.738779 0.500000 U\n0.381751 0.261221 0.500000 U\n0.881751 0.238779 0.000000 U\n0.118249 0.761221 0.000000 U\n0.738779 0.381751 0.500000 U\n0.261221 0.618249 0.500000 U\n0.238779 0.118249 0.000000 U\n0.761221 0.881751 0.000000 U\n0.000000 0.500000 0.250000 U\n0.500000 0.000000 0.750000 U\n0.500000 0.000000 0.250000 U\n0.000000 0.500000 0.750000 U\n0.936035 0.638519 0.500000 Pd\n0.063965 0.361481 0.500000 Pd\n0.563965 0.138519 0.000000 Pd\n0.436035 0.861481 0.000000 Pd\n0.638519 0.063965 0.500000 Pd\n0.361481 0.936035 0.500000 Pd\n0.138519 0.436035 0.000000 Pd\n0.861481 0.563965 0.000000 Pd\n0.775623 0.589845 0.367340 S\n0.224377 0.410155 0.367340 S\n0.724377 0.089845 0.867340 S\n0.275623 0.910155 0.867340 S\n0.589845 0.224377 0.367340 S\n0.410155 0.775623 0.367340 S\n0.089845 0.275623 0.867340 S\n0.910155 0.724377 0.867340 S\n0.224377 0.410155 0.632660 S\n0.775623 0.589845 0.632660 S\n0.275623 0.910155 0.132660 S\n0.724377 0.089845 0.132660 S\n0.410155 0.775623 0.632660 S\n0.589845 0.224377 0.632660 S\n0.910155 0.724377 0.132660 S\n0.089845 0.275623 0.132660 S\n0.581580 0.793490 0.133685 S\n0.418420 0.206510 0.133685 S\n0.918420 0.293490 0.633685 S\n0.081580 0.706510 0.633685 S\n0.793490 0.418420 0.133685 S\n0.206510 0.581580 0.133685 S\n0.293490 0.081580 0.633685 S\n0.706510 0.918420 0.633685 S\n0.418420 0.206510 0.866315 S\n0.581580 0.793490 0.866315 S\n0.081580 0.706510 0.366315 S\n0.918420 0.293490 0.366315 S\n0.206510 0.581580 0.866315 S\n0.793490 0.418420 0.866315 S\n0.706510 0.918420 0.366315 S\n0.293490 0.081580 0.366315 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:08.394261Z",
"structure_string": "C8 I8 N24 O24\n1.0\n15.836991 0.000000 0.000000\n0.000000 7.992733 0.000000\n0.000000 7.823960 10.689178\nC I N O\n8 8 24 24\ndirect\n0.220722 0.408902 0.612955 C\n0.720722 0.591098 0.887045 C\n0.779278 0.591098 0.387045 C\n0.279278 0.408902 0.112955 C\n0.218997 0.971906 0.592477 C\n0.718997 0.028094 0.907523 C\n0.781003 0.028094 0.407523 C\n0.281003 0.971906 0.092477 C\n0.455484 0.734021 0.619918 I\n0.955484 0.265979 0.880082 I\n0.544516 0.265979 0.380082 I\n0.044516 0.734021 0.119918 I\n0.435748 0.280039 0.639166 I\n0.935748 0.719961 0.860834 I\n0.564252 0.719961 0.360834 I\n0.064252 0.280039 0.139166 I\n0.241651 0.239730 0.711065 N\n0.741651 0.760270 0.788935 N\n0.758349 0.760270 0.288935 N\n0.258349 0.239730 0.211065 N\n0.226006 0.611734 0.495856 N\n0.726006 0.388266 0.004144 N\n0.773994 0.388266 0.504144 N\n0.273994 0.611734 0.995856 N\n0.153471 0.544783 0.545872 N\n0.653471 0.455217 0.954128 N\n0.846529 0.455217 0.454128 N\n0.346529 0.544783 0.045872 N\n0.013029 0.092450 0.628287 N\n0.513029 0.907550 0.871713 N\n0.986971 0.907550 0.371713 N\n0.486971 0.092450 0.128287 N\n0.200664 0.806887 0.692982 N\n0.700664 0.193113 0.807018 N\n0.799336 0.193113 0.307018 N\n0.299336 0.806887 0.192982 N\n0.235647 0.140192 0.492130 N\n0.735647 0.859808 0.007870 N\n0.764353 0.859808 0.507870 N\n0.264353 0.140192 0.992130 N\n0.375083 0.572461 0.731762 O\n0.875083 0.427539 0.768238 O\n0.624917 0.427539 0.268238 O\n0.124917 0.572461 0.231762 O\n0.410871 0.992300 0.529259 O\n0.910871 0.007700 0.970741 O\n0.589129 0.007700 0.470741 O\n0.089129 0.992300 0.029259 O\n0.436332 0.656103 0.507100 O\n0.936332 0.343897 0.992900 O\n0.563668 0.343897 0.492900 O\n0.063668 0.656103 0.007100 O\n0.520528 0.039640 0.887718 O\n0.020528 0.960360 0.612282 O\n0.479472 0.960360 0.112282 O\n0.979472 0.039640 0.387718 O\n0.316329 0.154288 0.752780 O\n0.816329 0.845712 0.747220 O\n0.683671 0.845712 0.247220 O\n0.183671 0.154288 0.252780 O\n0.472977 0.956423 0.766714 O\n0.972977 0.043577 0.733286 O\n0.527023 0.043577 0.233286 O\n0.027023 0.956423 0.266714 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"C",
"I",
"N",
"O"
],
"chemical_system": "C-I-N-O",
"density": 2.2476883311892446,
"density_atomic": 0.04730071324113104,
"volume": 1353.045136417686,
"volume_molar": 12.731606665844856,
"formula_full": "C8 I8 N24 O24",
"formula_reduced": "CI(NO)3",
"formula_anonymous": "ABC3D3",
"energy": -388.3453645,
"energy_per_atom": -6.0678963203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.8253645,
"band_gap": 0.5977999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.091000Z",
"spacegroup": 14
}
]
}