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{
"id": "mp-699261",
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"structure_string": "Cd4 H64 C16 S16 N32 Cl8\n1.0\n14.113821 0.000000 0.000000\n0.000000 14.113821 0.000000\n0.000000 0.000000 9.450113\nCd H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.250000 0.250000 Cd\n0.950624 0.755704 0.973742 H\n0.049376 0.244296 0.973742 H\n0.744296 0.450624 0.473742 H\n0.255704 0.549376 0.473742 H\n0.549376 0.744296 0.526258 H\n0.450624 0.255704 0.526258 H\n0.755704 0.049376 0.026258 H\n0.244296 0.950624 0.026258 H\n0.046705 0.082928 0.716230 H\n0.953295 0.917072 0.716230 H\n0.417072 0.546705 0.216230 H\n0.582928 0.453295 0.216230 H\n0.453295 0.417072 0.783770 H\n0.546705 0.582928 0.783770 H\n0.082928 0.953295 0.283770 H\n0.917072 0.046705 0.283770 H\n0.257782 0.059222 0.520556 H\n0.742218 0.940778 0.520556 H\n0.440778 0.757782 0.020556 H\n0.559222 0.242218 0.020556 H\n0.242218 0.440778 0.979444 H\n0.757782 0.559222 0.979444 H\n0.059222 0.742218 0.479444 H\n0.940778 0.257782 0.479444 H\n0.288983 0.949367 0.592929 H\n0.711017 0.050633 0.592929 H\n0.550633 0.788983 0.092929 H\n0.449367 0.211017 0.092929 H\n0.211017 0.550633 0.907071 H\n0.788983 0.449367 0.907071 H\n0.949367 0.711017 0.407071 H\n0.050633 0.288983 0.407071 H\n0.129388 0.138844 0.603857 H\n0.870612 0.861156 0.603857 H\n0.361156 0.629388 0.103857 H\n0.638844 0.370612 0.103857 H\n0.370612 0.361156 0.896143 H\n0.629388 0.638844 0.896143 H\n0.138844 0.870612 0.396143 H\n0.861156 0.129388 0.396143 H\n0.857618 0.677771 0.819261 H\n0.142382 0.322229 0.819261 H\n0.822229 0.357618 0.319261 H\n0.177771 0.642382 0.319261 H\n0.642382 0.822229 0.680739 H\n0.357618 0.177771 0.680739 H\n0.677771 0.142382 0.180739 H\n0.322229 0.857618 0.180739 H\n0.074934 0.746178 0.968489 H\n0.925066 0.253822 0.968489 H\n0.753822 0.574934 0.468489 H\n0.246178 0.425066 0.468489 H\n0.425066 0.753822 0.531511 H\n0.574934 0.246178 0.531511 H\n0.746178 0.925066 0.031511 H\n0.253822 0.074934 0.031511 H\n0.907158 0.603898 0.689081 H\n0.092842 0.396102 0.689081 H\n0.896102 0.407158 0.189081 H\n0.103898 0.592842 0.189081 H\n0.592842 0.896102 0.810919 H\n0.407158 0.103898 0.810919 H\n0.603898 0.092842 0.310919 H\n0.396102 0.907158 0.310919 H\n0.162237 0.002766 0.661375 C\n0.837763 0.997234 0.661375 C\n0.497234 0.662237 0.161375 C\n0.502766 0.337763 0.161375 C\n0.337763 0.497234 0.838625 C\n0.662237 0.502766 0.838625 C\n0.002766 0.837763 0.338625 C\n0.997234 0.162237 0.338625 C\n0.003040 0.672469 0.814105 C\n0.996960 0.327531 0.814105 C\n0.827531 0.503040 0.314105 C\n0.172469 0.496960 0.314105 C\n0.496960 0.827531 0.685895 C\n0.503040 0.172469 0.685895 C\n0.672469 0.996960 0.185895 C\n0.327531 0.003040 0.185895 C\n0.131762 0.910361 0.769707 S\n0.868238 0.089639 0.769707 S\n0.589639 0.631762 0.269707 S\n0.410361 0.368238 0.269707 S\n0.368238 0.589639 0.730293 S\n0.631762 0.410361 0.730293 S\n0.910361 0.868238 0.230293 S\n0.089639 0.131762 0.230293 S\n0.099348 0.629399 0.723750 S\n0.900652 0.370601 0.723750 S\n0.870601 0.599348 0.223750 S\n0.129399 0.400652 0.223750 S\n0.400652 0.870601 0.776250 S\n0.599348 0.129399 0.776250 S\n0.629399 0.900652 0.276250 S\n0.370601 0.099348 0.276250 S\n0.107108 0.079889 0.657158 N\n0.892892 0.920111 0.657158 N\n0.420111 0.607108 0.157158 N\n0.579889 0.392892 0.157158 N\n0.392892 0.420111 0.842842 N\n0.607108 0.579889 0.842842 N\n0.079889 0.892892 0.342842 N\n0.920111 0.107108 0.342842 N\n0.239823 0.001383 0.579358 N\n0.760177 0.998617 0.579358 N\n0.498617 0.739823 0.079358 N\n0.501383 0.260177 0.079358 N\n0.260177 0.498617 0.920642 N\n0.739823 0.501383 0.920642 N\n0.001383 0.760177 0.420642 N\n0.998617 0.239823 0.420642 N\n0.915939 0.650823 0.768999 N\n0.084061 0.349177 0.768999 N\n0.849177 0.415939 0.268999 N\n0.150823 0.584061 0.268999 N\n0.584061 0.849177 0.731001 N\n0.415939 0.150823 0.731001 N\n0.650823 0.084061 0.231001 N\n0.349177 0.915939 0.231001 N\n0.010211 0.728348 0.928535 N\n0.989789 0.271652 0.928535 N\n0.771652 0.510211 0.428535 N\n0.228348 0.489789 0.428535 N\n0.489789 0.771652 0.571465 N\n0.510211 0.228348 0.571465 N\n0.728348 0.989789 0.071465 N\n0.271652 0.010211 0.071465 N\n0.237395 0.750058 0.034190 Cl\n0.762605 0.249942 0.034190 Cl\n0.749942 0.737395 0.534190 Cl\n0.250058 0.262605 0.534190 Cl\n0.262605 0.749942 0.465810 Cl\n0.737395 0.250058 0.465810 Cl\n0.750058 0.762605 0.965810 Cl\n0.249942 0.237395 0.965810 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N-S",
"density": 1.7211751396473705,
"density_atomic": 0.0743706922138669,
"volume": 1882.461973022971,
"volume_molar": 8.097464983494039,
"formula_full": "Cd4 H64 C16 S16 N32 Cl8",
"formula_reduced": "CdH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -784.66727302,
"energy_per_atom": -5.604766235857143,
"energy_above_hull": null,
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"energy_uncorrected": -760.15527302,
"band_gap": 3.1973000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.065000Z",
"spacegroup": 86
},
{
"id": "mp-721789",
"created_at": "2022-09-04T14:41:10.199785Z",
"structure_string": "Cu2 H36 C8 N20 Cl4 O4\n1.0\n6.910047 0.000000 0.000000\n-1.993727 9.628622 0.000000\n-3.209741 -4.170203 11.432580\nCu H C N Cl O\n2 36 8 20 4 4\ndirect\n0.295425 0.052745 0.060028 Cu\n0.704575 0.947255 0.939972 Cu\n0.940963 0.543369 0.119757 H\n0.059037 0.456631 0.880243 H\n0.779816 0.538077 0.188545 H\n0.220184 0.461923 0.811455 H\n0.248131 0.642396 0.349715 H\n0.751869 0.357604 0.650285 H\n0.897087 0.319427 0.572171 H\n0.102913 0.680573 0.427829 H\n0.235998 0.250366 0.962561 H\n0.764002 0.749634 0.037439 H\n0.013283 0.879636 0.680920 H\n0.986717 0.120364 0.319080 H\n0.116510 0.255379 0.784581 H\n0.883490 0.744621 0.215419 H\n0.040543 0.097716 0.663008 H\n0.959457 0.902284 0.336992 H\n0.976745 0.655625 0.665324 H\n0.023255 0.344375 0.334676 H\n0.064556 0.597685 0.781430 H\n0.935444 0.402315 0.218570 H\n0.233916 0.768917 0.960729 H\n0.766084 0.231083 0.039271 H\n0.356972 0.336483 0.157809 H\n0.643028 0.663517 0.842191 H\n0.517467 0.508096 0.335524 H\n0.482533 0.491904 0.664476 H\n0.638705 0.453155 0.451708 H\n0.361295 0.546845 0.548292 H\n0.587271 0.227668 0.437464 H\n0.412729 0.772332 0.562536 H\n0.660751 0.015633 0.442908 H\n0.339249 0.984367 0.557092 H\n0.517505 0.852871 0.329472 H\n0.482495 0.147129 0.670528 H\n0.374585 0.857452 0.156920 H\n0.625415 0.142548 0.843080 H\n0.125212 0.071643 0.825266 C\n0.874788 0.928357 0.174734 C\n0.121908 0.820586 0.824754 C\n0.878092 0.179414 0.175246 C\n0.474562 0.285853 0.294111 C\n0.525438 0.714147 0.705889 C\n0.476827 0.035540 0.293811 C\n0.523173 0.964460 0.706189 C\n0.212426 0.138570 0.938630 N\n0.787574 0.861430 0.061370 N\n0.067360 0.143558 0.750396 N\n0.932640 0.856442 0.249604 N\n0.078068 0.921339 0.772202 N\n0.921932 0.078661 0.227798 N\n0.071707 0.681419 0.748464 N\n0.928293 0.318581 0.251536 N\n0.209431 0.857675 0.937961 N\n0.790569 0.142325 0.062039 N\n0.373924 0.246748 0.181649 N\n0.626076 0.753252 0.818351 N\n0.547840 0.427187 0.367273 N\n0.452160 0.572813 0.632727 N\n0.511180 0.183980 0.347403 N\n0.488820 0.816020 0.652597 N\n0.537496 0.962519 0.367639 N\n0.462504 0.037481 0.632361 N\n0.386812 0.968056 0.180633 N\n0.613188 0.031944 0.819367 N\n0.901846 0.788602 0.497377 Cl\n0.098154 0.211398 0.502623 Cl\n0.700912 0.398414 0.810306 Cl\n0.299088 0.601586 0.189694 Cl\n0.789704 0.516637 0.110152 O\n0.210296 0.483363 0.889848 O\n0.773300 0.355351 0.574546 O\n0.226700 0.644649 0.425454 O\n",
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"elements": [
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"C",
"N",
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"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.6272459514129738,
"density_atomic": 0.097284204462468,
"volume": 760.6579136754829,
"volume_molar": 6.190255441029306,
"formula_full": "Cu2 H36 C8 N20 Cl4 O4",
"formula_reduced": "CuH18C4N10(ClO)2",
"formula_anonymous": "AB2C2D4E10F18",
"energy": -438.91174167,
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"updated_at": "2021-11-28T01:35:18.593000Z",
"spacegroup": 2
},
{
"id": "mp-693763",
"created_at": "2022-09-04T14:41:12.019088Z",
"structure_string": "Al8 P8 H34 N7 O36 F5\n1.0\n9.456722 0.000000 0.000000\n0.025427 9.669679 0.000000\n0.008425 0.013008 9.955603\nAl P H N O F\n8 8 34 7 36 5\ndirect\n0.100612 0.257873 0.359646 Al\n0.155196 0.477033 0.822733 Al\n0.347531 0.523819 0.324720 Al\n0.397261 0.736773 0.859018 Al\n0.603593 0.238373 0.639960 Al\n0.654040 0.022435 0.175903 Al\n0.845600 0.975269 0.674625 Al\n0.897453 0.762213 0.139433 Al\n0.076519 0.791224 0.854215 P\n0.079617 0.485107 0.140773 P\n0.417361 0.514984 0.638465 P\n0.422428 0.209230 0.358269 P\n0.577634 0.708657 0.142578 P\n0.578668 0.016132 0.861484 P\n0.921877 0.982468 0.361666 P\n0.923623 0.293524 0.642326 P\n0.012148 0.098259 0.066454 H\n0.047435 0.238068 0.968211 H\n0.050719 0.629609 0.597680 H\n0.119728 0.703374 0.458603 H\n0.146121 0.036370 0.692796 H\n0.177627 0.980228 0.224139 H\n0.235047 0.890777 0.086013 H\n0.240399 0.175090 0.743258 H\n0.258082 0.825469 0.242543 H\n0.265301 0.109862 0.586805 H\n0.291579 0.564108 0.008623 H\n0.321982 0.019921 0.724758 H\n0.353803 0.964159 0.192643 H\n0.385212 0.291764 0.958723 H\n0.442519 0.387195 0.089357 H\n0.454750 0.760636 0.471099 H\n0.488086 0.901634 0.567385 H\n0.512211 0.401578 0.932642 H\n0.547317 0.261497 0.030883 H\n0.557545 0.886607 0.410556 H\n0.616598 0.792651 0.542493 H\n0.646151 0.464429 0.307696 H\n0.677889 0.520952 0.774374 H\n0.707822 0.063097 0.492939 H\n0.734507 0.609964 0.912305 H\n0.740414 0.324947 0.257018 H\n0.759319 0.675844 0.755141 H\n0.764947 0.390521 0.414043 H\n0.791696 0.937597 0.991536 H\n0.821373 0.479939 0.275623 H\n0.853269 0.535268 0.806222 H\n0.885098 0.208634 0.040464 H\n0.942881 0.113098 0.909590 H\n0.993547 0.599004 0.438506 H\n0.244119 0.084831 0.685387 N\n0.255903 0.915449 0.184827 N\n0.473040 0.335539 0.004316 N\n0.527969 0.835408 0.496097 N\n0.743834 0.415157 0.315164 N\n0.755862 0.585117 0.813758 N\n0.973091 0.164699 0.994989 N\n0.002687 0.906727 0.775513 O\n0.011695 0.772426 0.995147 O\n0.023216 0.090441 0.296374 O\n0.030955 0.666265 0.503177 O\n0.047862 0.342361 0.206673 O\n0.051609 0.472073 0.989409 O\n0.071741 0.654397 0.772859 O\n0.233093 0.837119 0.877850 O\n0.236913 0.526661 0.164754 O\n0.262575 0.476713 0.666066 O\n0.265412 0.164923 0.381978 O\n0.304711 0.570977 0.910000 O\n0.426968 0.348590 0.282997 O\n0.445335 0.529918 0.486656 O\n0.452650 0.658158 0.703677 O\n0.477016 0.908547 0.798203 O\n0.488332 0.220675 0.498364 O\n0.494448 0.096356 0.274043 O\n0.502242 0.597492 0.226708 O\n0.512945 0.720716 0.001305 O\n0.521911 0.407942 0.700114 O\n0.547017 0.158788 0.795147 O\n0.549889 0.030082 0.012823 O\n0.570804 0.847695 0.217788 O\n0.694282 0.070648 0.591397 O\n0.734093 0.661016 0.121995 O\n0.736480 0.977150 0.838138 O\n0.764303 0.022925 0.336258 O\n0.766707 0.339031 0.618889 O\n0.806220 0.929077 0.090237 O\n0.930064 0.153623 0.715572 O\n0.950586 0.973445 0.512443 O\n0.954847 0.840941 0.294483 O\n0.978258 0.591667 0.207362 O\n0.990241 0.286159 0.500825 O\n0.994992 0.406001 0.727398 O\n0.195616 0.427606 0.400859 F\n0.217610 0.299086 0.864864 F\n0.266338 0.696931 0.370433 F\n0.717805 0.200101 0.137480 F\n0.773582 0.802087 0.641273 F\n",
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"elements": [
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],
"chemical_system": "Al-F-H-N-O-P",
"density": 2.3109010968501162,
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"volume": 910.374845756507,
"volume_molar": 5.594291291335688,
"formula_full": "Al8 P8 H34 N7 O36 F5",
"formula_reduced": "Al8P8H34N7O36F5",
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"energy": -634.27551706,
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"updated_at": "2021-11-28T01:35:16.358000Z",
"spacegroup": 1
},
{
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