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{
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"results": [
{
"id": "mp-733747",
"created_at": "2022-09-04T14:44:10.596588Z",
"structure_string": "Cd2 Re4 H32 C8 S8 N16 O16\n1.0\n13.790182 0.000000 0.000000\n0.000000 7.074354 0.000000\n0.000000 3.371554 11.176972\nCd Re H C S N O\n2 4 32 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.477688 0.419495 0.188503 Re\n0.977688 0.580505 0.311497 Re\n0.522312 0.580505 0.811497 Re\n0.022312 0.419495 0.688503 Re\n0.321006 0.240738 0.383159 H\n0.821006 0.759262 0.116841 H\n0.678994 0.759262 0.616841 H\n0.178994 0.240738 0.883159 H\n0.195159 0.251941 0.355305 H\n0.695159 0.748059 0.144695 H\n0.804841 0.748059 0.644695 H\n0.304841 0.251941 0.855305 H\n0.088676 0.091902 0.501370 H\n0.588676 0.908098 0.998630 H\n0.911324 0.908098 0.498630 H\n0.411324 0.091902 0.001370 H\n0.130375 0.953448 0.642456 H\n0.630375 0.046552 0.857544 H\n0.869625 0.046552 0.357544 H\n0.369625 0.953448 0.142456 H\n0.419557 0.489294 0.576234 H\n0.919557 0.510706 0.923766 H\n0.580443 0.510706 0.423766 H\n0.080443 0.489294 0.076234 H\n0.293960 0.455677 0.596494 H\n0.793960 0.544323 0.903506 H\n0.706040 0.544323 0.403506 H\n0.206040 0.455677 0.096494 H\n0.187425 0.639050 0.456924 H\n0.687425 0.360950 0.043076 H\n0.812575 0.360950 0.543076 H\n0.312575 0.639050 0.956924 H\n0.230993 0.814897 0.328119 H\n0.730993 0.185103 0.171881 H\n0.769007 0.185103 0.671881 H\n0.269007 0.814897 0.828119 H\n0.236683 0.084195 0.522610 C\n0.736683 0.915805 0.977390 C\n0.763317 0.915805 0.477390 C\n0.263317 0.084195 0.022610 C\n0.335399 0.668335 0.444792 C\n0.835399 0.331665 0.055208 C\n0.664601 0.331665 0.555208 C\n0.164601 0.668335 0.944792 C\n0.329650 0.997133 0.621932 S\n0.829650 0.002867 0.878068 S\n0.670350 0.002867 0.378068 S\n0.170350 0.997133 0.121932 S\n0.431568 0.791408 0.359808 S\n0.931568 0.208592 0.140192 S\n0.568432 0.208592 0.640192 S\n0.068432 0.791408 0.859808 S\n0.252195 0.199796 0.411136 N\n0.752195 0.800204 0.088864 N\n0.747805 0.800204 0.588864 N\n0.247805 0.199796 0.911136 N\n0.144980 0.038035 0.557581 N\n0.644980 0.961965 0.942419 N\n0.855020 0.961965 0.442419 N\n0.355020 0.038035 0.057581 N\n0.350822 0.527527 0.547008 N\n0.850822 0.472473 0.952992 N\n0.649178 0.472473 0.452992 N\n0.149178 0.527527 0.047008 N\n0.244516 0.709749 0.406880 N\n0.744516 0.290251 0.093120 N\n0.755484 0.290251 0.593120 N\n0.255484 0.709749 0.906880 N\n0.464314 0.303846 0.344020 O\n0.964314 0.696154 0.155980 O\n0.535686 0.696154 0.655980 O\n0.035686 0.303846 0.844020 O\n0.556073 0.622794 0.162418 O\n0.056073 0.377206 0.337582 O\n0.443927 0.377206 0.837582 O\n0.943927 0.622794 0.662418 O\n0.528052 0.251496 0.121434 O\n0.028052 0.748504 0.378566 O\n0.471948 0.748504 0.878566 O\n0.971948 0.251496 0.621434 O\n0.362280 0.489001 0.127577 O\n0.862280 0.510999 0.372423 O\n0.637720 0.510999 0.872423 O\n0.137720 0.489001 0.627577 O\n",
"nsites": 86,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.793902594712495,
"density_atomic": 0.0788710281514636,
"volume": 1090.38771289815,
"volume_molar": 7.635428244240846,
"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
"formula_reduced": "CdRe2H16C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8G16",
"energy": -551.2499727100001,
"energy_per_atom": -6.409883403604652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.45797271,
"band_gap": 2.0845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.052000Z",
"spacegroup": 14
},
{
"id": "mp-1203521",
"created_at": "2022-09-04T14:45:08.018082Z",
"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n6.169298 0.000000 0.000000\n0.000000 11.834278 0.000000\n-0.745895 0.000000 10.868465\nCd Re H C S N O\n2 4 16 4 4 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.485402 0.779233 0.941784 Re\n0.514598 0.279233 0.558216 Re\n0.514598 0.220767 0.058216 Re\n0.485402 0.720767 0.441784 Re\n0.625743 0.041627 0.349478 H\n0.374257 0.541627 0.150522 H\n0.374257 0.958373 0.650522 H\n0.625743 0.458373 0.849478 H\n0.691297 0.924846 0.259443 H\n0.308703 0.424846 0.240557 H\n0.308703 0.075154 0.740557 H\n0.691297 0.575154 0.759443 H\n0.897656 0.175310 0.405125 H\n0.102344 0.675310 0.094875 H\n0.102344 0.824690 0.594875 H\n0.897656 0.324690 0.905125 H\n0.157869 0.156663 0.354335 H\n0.842131 0.656663 0.145665 H\n0.842131 0.843337 0.645665 H\n0.157869 0.343337 0.854335 H\n0.939995 0.034663 0.298058 C\n0.060005 0.534663 0.201942 C\n0.060005 0.965337 0.701942 C\n0.939995 0.465337 0.798058 C\n0.128356 0.958817 0.219742 S\n0.871644 0.458817 0.280258 S\n0.871644 0.041183 0.780258 S\n0.128356 0.541183 0.719742 S\n0.736425 0.998863 0.301360 N\n0.263575 0.498863 0.198640 N\n0.263575 0.001137 0.698640 N\n0.736425 0.501137 0.801360 N\n0.003335 0.128214 0.358933 N\n0.996665 0.628214 0.141067 N\n0.996665 0.871786 0.641067 N\n0.003335 0.371786 0.858933 N\n0.218881 0.832180 0.949384 O\n0.781119 0.332180 0.550616 O\n0.781119 0.167820 0.050616 O\n0.218881 0.667820 0.449384 O\n0.673788 0.872023 0.017193 O\n0.326212 0.372023 0.482807 O\n0.326212 0.127977 0.982807 O\n0.673788 0.627977 0.517193 O\n0.546527 0.762683 0.788799 O\n0.453473 0.262683 0.711201 O\n0.453473 0.237317 0.211201 O\n0.546527 0.737317 0.288799 O\n0.501975 0.647368 0.015062 O\n0.498025 0.147368 0.484938 O\n0.498025 0.352632 0.984938 O\n0.501975 0.852632 0.515062 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 3.202063588351104,
"density_atomic": 0.06805311872939557,
"volume": 793.4978000747332,
"volume_molar": 8.849176749630336,
"formula_full": "Cd2 Re4 H16 C4 S4 N8 O16",
"formula_reduced": "CdRe2H8C2S2(NO2)4",
"formula_anonymous": "AB2C2D2E4F8G8",
"energy": -364.19038452,
"energy_per_atom": -6.74426638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.29838452,
"band_gap": 2.7768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1658417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.523000Z",
"spacegroup": 14
},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
"structure_string": "Co12 B6 P24 H12 Pb24 Cl6 O108\n1.0\n-4.918416 -8.519084 0.000002\n4.918419 -8.519086 0.000007\n0.000017 -5.679404 30.763960\nCo B P H Pb Cl O\n12 6 24 12 24 6 108\ndirect\n0.813308 0.549695 0.339824 Co\n0.549671 0.297198 0.339822 Co\n0.297243 0.813299 0.339830 Co\n0.313309 0.797174 0.839824 Co\n0.797243 0.049631 0.839830 Co\n0.049671 0.313310 0.839822 Co\n0.186698 0.450340 0.660174 Co\n0.450341 0.702783 0.660177 Co\n0.702767 0.186694 0.660173 Co\n0.686697 0.202786 0.160175 Co\n0.202766 0.950364 0.160173 Co\n0.950341 0.686697 0.160177 Co\n0.249996 0.729546 0.250001 B\n0.729538 0.770467 0.249998 B\n0.770463 0.249999 0.250002 B\n0.749997 0.270455 0.750002 B\n0.270463 0.229536 0.750002 B\n0.229538 0.749996 0.749997 B\n0.927045 0.494375 0.439349 P\n0.494371 0.139239 0.439345 P\n0.139200 0.927056 0.439350 P\n0.427046 0.639224 0.939350 P\n0.639204 0.994391 0.939347 P\n0.994370 0.427045 0.939346 P\n0.072949 0.505613 0.560658 P\n0.505623 0.860764 0.560660 P\n0.860794 0.072943 0.560656 P\n0.572949 0.360789 0.060656 P\n0.360791 0.005611 0.060658 P\n0.005623 0.572953 0.060659 P\n0.167648 0.576266 0.323941 P\n0.576265 0.932150 0.323939 P\n0.932169 0.167643 0.323940 P\n0.667644 0.432148 0.823942 P\n0.432165 0.076256 0.823940 P\n0.076258 0.667652 0.823938 P\n0.832344 0.423750 0.676060 P\n0.423738 0.067846 0.676059 P\n0.067823 0.832361 0.676059 P\n0.332349 0.567843 0.176058 P\n0.567828 0.923749 0.176059 P\n0.923744 0.332352 0.176061 P\n0.795048 0.534383 0.259948 H\n0.534385 0.410650 0.259948 H\n0.410710 0.794943 0.259949 H\n0.295047 0.910620 0.759948 H\n0.910712 0.034396 0.759949 H\n0.034385 0.295016 0.759948 H\n0.205013 0.465600 0.740054 H\n0.465604 0.589337 0.740054 H\n0.589311 0.205030 0.740056 H\n0.705013 0.089334 0.240054 H\n0.089309 0.965606 0.240056 H\n0.965603 0.705005 0.240054 H\n0.738802 0.470671 0.562954 Pb\n0.470750 0.227555 0.562917 Pb\n0.227638 0.738698 0.562964 Pb\n0.238773 0.727604 0.062961 Pb\n0.727627 0.970717 0.062957 Pb\n0.970743 0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 0.594694 O\n0.716270 0.155341 0.594691 O\n0.655363 0.216262 0.094691 O\n0.216268 0.033700 0.094691 O\n0.033698 0.655361 0.094694 O\n0.818897 0.328498 0.642505 O\n0.328498 0.210100 0.642504 O\n0.210088 0.818898 0.642504 O\n0.318898 0.710099 0.142504 O\n0.710089 0.828512 0.142503 O\n0.828497 0.318896 0.142505 O\n0.181094 0.671504 0.357498 O\n0.671473 0.789908 0.357499 O\n0.789918 0.181117 0.357497 O\n0.681091 0.289904 0.857499 O\n0.289916 0.171467 0.857498 O\n0.171472 0.681123 0.857498 O\n0.889873 0.594073 0.572099 O\n0.594081 0.943949 0.572097 O\n0.943979 0.889857 0.572096 O\n0.389873 0.443952 0.072099 O\n0.443979 0.094067 0.072096 O\n0.094080 0.389871 0.072097 O\n0.110132 0.405930 0.427903 O\n0.405931 0.056033 0.427904 O\n0.056017 0.110138 0.427906 O\n0.610134 0.556037 0.927903 O\n0.556015 0.905939 0.927905 O\n0.905932 0.610133 0.927904 O\n0.977490 0.135631 0.560998 O\n0.135623 0.325898 0.560997 O\n0.325902 0.977478 0.560999 O\n0.477488 0.825884 0.060999 O\n0.825902 0.635621 0.060998 O\n0.635626 0.477485 0.060997 O\n0.022505 0.864374 0.439004 O\n0.864357 0.674103 0.439003 O\n0.674097 0.022531 0.439004 O\n0.522508 0.174114 0.939004 O\n0.174097 0.364368 0.939004 O\n0.364354 0.522534 0.939003 O\n0.144190 0.679197 0.278487 O\n0.679194 0.898135 0.278485 O\n0.898127 0.144185 0.278488 O\n0.644191 0.398122 0.778487 O\n0.398130 0.179202 0.778488 O\n0.179190 0.644190 0.778484 O\n0.855798 0.320808 0.721517 O\n0.320802 0.101866 0.721519 O\n0.101873 0.855812 0.721515 O\n0.355799 0.601880 0.221517 O\n0.601870 0.820796 0.221516 O\n0.820807 0.355810 0.221520 O\n0.754982 0.624523 0.277208 O\n0.624521 0.343302 0.277210 O\n0.343310 0.754957 0.277210 O\n0.254978 0.843288 0.777206 O\n0.843311 0.124519 0.777211 O\n0.124520 0.254971 0.777210 O\n0.245027 0.375476 0.722792 O\n0.375477 0.656693 0.722791 O\n0.656697 0.245029 0.722794 O\n0.745031 0.156705 0.222793 O\n0.156696 0.875483 0.222793 O\n0.875476 0.745036 0.222791 O\n0.888596 0.421177 0.484074 O\n0.421181 0.206178 0.484069 O\n0.206154 0.888579 0.484075 O\n0.388594 0.706152 0.984075 O\n0.706152 0.921199 0.984073 O\n0.921174 0.388577 0.984070 O\n0.111416 0.578827 0.515927 O\n0.578822 0.793817 0.515930 O\n0.793837 0.111418 0.515927 O\n0.611418 0.293832 0.015927 O\n0.293837 0.078812 0.015929 O\n0.078829 0.611424 0.015930 O\n0.018152 0.563111 0.336396 O\n0.563128 0.082332 0.336396 O\n0.082352 0.018138 0.336396 O\n0.518149 0.582349 0.836396 O\n0.582349 0.063117 0.836397 O\n0.063128 0.518144 0.836396 O\n0.981835 0.436896 0.663604 O\n0.436869 0.917673 0.663604 O\n0.917650 0.981850 0.663605 O\n0.481838 0.417657 0.163605 O\n0.417652 0.936890 0.163605 O\n0.936870 0.481853 0.163604 O\n0.952340 0.314106 0.322757 O\n0.314103 0.410817 0.322761 O\n0.410804 0.952338 0.322758 O\n0.452341 0.910798 0.822758 O\n0.910803 0.814103 0.822758 O\n0.814103 0.452319 0.822762 O\n0.047673 0.685899 0.677241 O\n0.685891 0.589185 0.677240 O\n0.589174 0.047673 0.677240 O\n0.547670 0.089187 0.177240 O\n0.089177 0.185906 0.177240 O\n0.185892 0.547683 0.177240 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Co",
"B",
"P",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "B-Cl-Co-H-O-P-Pb",
"density": 5.436903124691487,
"density_atomic": 0.07447503137361615,
"volume": 2578.045238232941,
"volume_molar": 8.086120474107554,
"formula_full": "Co12 B6 P24 H12 Pb24 Cl6 O108",
"formula_reduced": "Co2BP4H2Pb4ClO18",
"formula_anonymous": "ABC2D2E4F4G18",
"energy": -1353.65127195,
"energy_per_atom": -7.05026704140625,
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"energy_uncorrected": -1256.11527195,
"band_gap": 3.0187,
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"is_magnetic": true,
"total_magnetization": 36.0012837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.402000Z",
"spacegroup": 167
},
{
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"created_at": "2022-09-04T14:39:25.493187Z",
"structure_string": "Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.2591566496312168,
"density_atomic": 0.07054986956773857,
"volume": 1247.344616498641,
"volume_molar": 8.536005519071631,
"formula_full": "Cu6 As4 H32 C32 Br6 N4 O4",
"formula_reduced": "Cu3As2H16C16Br3(NO)2",
"formula_anonymous": "A2B2C2D3E3F16G16",
"energy": -528.79740707,
"energy_per_atom": -6.009061443977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.40140707,
"band_gap": 2.635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.085000Z",
"spacegroup": 2
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
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"As",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "As-C-Cu-H-I-N-O",
"density": 2.7809153143879164,
"density_atomic": 0.06529206975590833,
"volume": 1286.5268372411915,
"volume_molar": 9.223387744504839,
"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -446.29117965,
"energy_per_atom": -5.312990233928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.07717965000006,
"band_gap": 2.778,
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"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
}
]
}