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{
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{
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{
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{
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{
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{
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"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.841000Z",
"spacegroup": 38
},
{
"id": "mp-1196726",
"created_at": "2022-09-04T14:43:12.678255Z",
"structure_string": "Cu4 H56 C12 S12 N24 Cl4 O4\n1.0\n11.969893 0.000000 0.000000\n0.000000 8.488349 0.000000\n-2.574797 0.000000 15.496524\nCu H C S N Cl O\n4 56 12 12 24 4 4\ndirect\n0.620972 0.615534 0.205691 Cu\n0.379028 0.615534 0.294309 Cu\n0.379028 0.384466 0.794309 Cu\n0.620972 0.384466 0.705691 Cu\n0.816209 0.568178 0.325723 H\n0.183791 0.568178 0.174277 H\n0.183791 0.431822 0.674277 H\n0.816209 0.431822 0.825723 H\n0.920079 0.434551 0.377902 H\n0.079921 0.434551 0.122098 H\n0.079921 0.565449 0.622098 H\n0.920079 0.565449 0.877902 H\n0.799679 0.098500 0.273407 H\n0.200321 0.098500 0.226593 H\n0.200321 0.901500 0.726593 H\n0.799679 0.901500 0.773407 H\n0.909588 0.180674 0.350288 H\n0.090412 0.180674 0.149712 H\n0.090412 0.819326 0.649712 H\n0.909588 0.819326 0.850288 H\n0.481021 0.079377 0.109397 H\n0.518979 0.079377 0.390603 H\n0.518979 0.920623 0.890603 H\n0.481021 0.920623 0.609397 H\n0.578280 0.934614 0.158347 H\n0.421720 0.934614 0.341653 H\n0.421720 0.065386 0.841653 H\n0.578280 0.065386 0.658347 H\n0.262631 0.817853 0.032732 H\n0.737369 0.817853 0.467268 H\n0.737369 0.182147 0.967268 H\n0.262631 0.182147 0.532732 H\n0.314608 0.012209 0.037142 H\n0.685392 0.012209 0.462858 H\n0.685392 0.987791 0.962858 H\n0.314608 0.987791 0.537142 H\n0.880975 0.001540 0.124123 H\n0.119025 0.001540 0.375877 H\n0.119025 0.998460 0.875877 H\n0.880975 0.998460 0.624123 H\n0.946863 0.864101 0.064957 H\n0.053137 0.864101 0.435043 H\n0.053137 0.135899 0.935043 H\n0.946863 0.135899 0.564957 H\n0.807783 0.533369 0.131389 H\n0.192217 0.533369 0.368611 H\n0.192217 0.466631 0.868611 H\n0.807783 0.466631 0.631389 H\n0.899869 0.605903 0.064445 H\n0.100131 0.605903 0.435555 H\n0.100131 0.394097 0.935555 H\n0.899869 0.394097 0.564445 H\n0.587168 0.306403 0.493492 H\n0.412832 0.306403 0.006508 H\n0.412832 0.693597 0.506508 H\n0.587168 0.693597 0.993492 H\n0.637634 0.326945 0.409626 H\n0.362366 0.326945 0.090374 H\n0.362366 0.673055 0.590374 H\n0.637634 0.673055 0.909626 H\n0.793061 0.337946 0.290566 C\n0.206939 0.337946 0.209434 C\n0.206939 0.662054 0.709434 C\n0.793061 0.662054 0.790566 C\n0.424065 0.851883 0.100947 C\n0.575935 0.851883 0.399053 C\n0.575935 0.148117 0.899053 C\n0.424065 0.148117 0.600947 C\n0.836498 0.771172 0.138736 C\n0.163502 0.771172 0.361264 C\n0.163502 0.228828 0.861264 C\n0.836498 0.228828 0.638736 C\n0.667204 0.360452 0.220809 S\n0.332796 0.360452 0.279191 S\n0.332796 0.639548 0.779191 S\n0.667204 0.639548 0.720809 S\n0.447223 0.655913 0.128414 S\n0.552777 0.655913 0.371586 S\n0.552777 0.344087 0.871586 S\n0.447223 0.344087 0.628414 S\n0.751507 0.811809 0.214630 S\n0.248493 0.811809 0.285370 S\n0.248493 0.188191 0.785370 S\n0.751507 0.188191 0.714630 S\n0.847976 0.457345 0.334396 N\n0.152024 0.457345 0.165604 N\n0.152024 0.542655 0.665604 N\n0.847976 0.542655 0.834396 N\n0.838887 0.193951 0.303879 N\n0.161113 0.193951 0.196121 N\n0.161113 0.806049 0.696121 N\n0.838887 0.806049 0.803879 N\n0.499934 0.964527 0.126555 N\n0.500066 0.964527 0.373445 N\n0.500066 0.035473 0.873445 N\n0.499934 0.035473 0.626555 N\n0.326096 0.895881 0.052708 N\n0.673904 0.895881 0.447292 N\n0.673904 0.104119 0.947292 N\n0.326096 0.104119 0.552708 N\n0.893997 0.887970 0.108725 N\n0.106003 0.887970 0.391275 N\n0.106003 0.112030 0.891275 N\n0.893997 0.112030 0.608725 N\n0.849176 0.625666 0.109635 N\n0.150824 0.625666 0.390365 N\n0.150824 0.374334 0.890365 N\n0.849176 0.374334 0.609635 N\n0.951881 0.262284 0.033207 Cl\n0.048119 0.262284 0.466793 Cl\n0.048119 0.737716 0.966793 Cl\n0.951881 0.737716 0.533207 Cl\n0.616405 0.246797 0.448619 O\n0.383595 0.246797 0.051381 O\n0.383595 0.753203 0.551381 O\n0.616405 0.753203 0.948619 O\n",
"nsites": 116,
"nelements": 7,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.456983175521133,
"density_atomic": 0.07367331307551821,
"volume": 1574.518576096818,
"volume_molar": 8.174114219387766,
"formula_full": "Cu4 H56 C12 S12 N24 Cl4 O4",
"formula_reduced": "CuH14C3S3N6ClO",
"formula_anonymous": "ABCD3E3F6G14",
"energy": -654.36655051,
"energy_per_atom": -5.641090952672414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -634.46255051,
"band_gap": 2.7848,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0489645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.661000Z",
"spacegroup": 13
}
]
}