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C\n0.593346 0.025601 0.286758 C\n0.406654 0.525601 0.213242 C\n0.596830 0.124063 0.647119 C\n0.403170 0.624063 0.852881 C\n0.403170 0.875937 0.352881 C\n0.596830 0.375937 0.147119 C\n0.455430 0.266161 0.656700 C\n0.544570 0.766161 0.843300 C\n0.544570 0.733839 0.343300 C\n0.455430 0.233839 0.156700 C\n0.952690 0.251907 0.196064 C\n0.047310 0.751907 0.303936 C\n0.047310 0.748093 0.803936 C\n0.952690 0.248093 0.696064 C\n0.893028 0.146826 0.365593 C\n0.106972 0.646826 0.134407 C\n0.106972 0.853174 0.634407 C\n0.893028 0.353174 0.865593 C\n0.982577 0.011866 0.156354 C\n0.017423 0.511866 0.343646 C\n0.017423 0.988134 0.843646 C\n0.982577 0.488134 0.656354 C\n0.174857 0.110487 0.173447 C\n0.825143 0.610487 0.326553 C\n0.825143 0.889513 0.826553 C\n0.174857 0.389513 0.673447 C\n0.213508 0.105332 0.664128 S\n0.786492 0.605332 0.835872 S\n0.786492 0.894668 0.335872 S\n0.213508 0.394668 0.164128 S\n0.393966 0.132795 0.464239 S\n0.606034 0.632795 0.035761 S\n0.606034 0.867205 0.535761 S\n0.393966 0.367205 0.964239 S\n0.117946 0.239553 0.414905 S\n0.882054 0.739553 0.085095 S\n0.882054 0.760447 0.585095 S\n0.117946 0.260447 0.914905 S\n0.140077 0.003125 0.379742 S\n0.859923 0.503125 0.120258 S\n0.859923 0.996875 0.620258 S\n0.140077 0.496875 0.879742 S\n0.275377 0.873063 0.908284 F\n0.724623 0.373063 0.591716 F\n0.724623 0.126937 0.091716 F\n0.275377 0.626937 0.408284 F\n0.179071 0.869431 0.049186 F\n0.820929 0.369431 0.450814 F\n0.820929 0.130569 0.950814 F\n0.179071 0.630569 0.549186 F\n0.334605 0.947248 0.066514 F\n0.665395 0.447248 0.433486 F\n0.665395 0.052752 0.933486 F\n0.334605 0.552752 0.566514 F\n0.340037 0.799542 0.065273 F\n0.659963 0.299542 0.434727 F\n0.659963 0.200458 0.934727 F\n0.340037 0.700458 0.565273 F\n",
"nsites": 184,
"nelements": 7,
"elements": [
"Cu",
"B",
"P",
"H",
"C",
"S",
"F"
],
"chemical_system": "B-C-Cu-F-H-P-S",
"density": 1.3844603130150794,
"density_atomic": 0.0733615954930731,
"volume": 2508.12429532525,
"volume_molar": 8.208846494578514,
"formula_full": "Cu4 B4 P16 H96 C32 S16 F16",
"formula_reduced": "CuBP4H24C8(SF)4",
"formula_anonymous": "ABC4D4E4F8G24",
"energy": -960.2813068000002,
"energy_per_atom": -5.2189201456521745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.8413068,
"band_gap": 3.1191,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1849489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.673000Z",
"spacegroup": 14
},
{
"id": "mp-1195290",
"created_at": "2022-09-04T14:42:02.166147Z",
"structure_string": "Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 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C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
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{
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"elements": [
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},
{
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