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{
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{
"id": "mp-24392",
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"structure_string": "Ca4 Al4 Fe2 Si8 B2 H2 O32\n1.0\n7.199548 0.000000 0.000000\n-1.303364 -8.988544 0.000000\n-2.041511 0.045588 -9.101845\nCa Al Fe Si B H O\n4 4 2 8 2 2 32\ndirect\n0.814065 0.919083 0.099569 Ca\n0.185935 0.080917 0.900431 Ca\n0.251711 0.607124 0.347113 Ca\n0.748289 0.392876 0.652887 Ca\n0.351497 0.420913 0.064177 Al\n0.052570 0.254222 0.199882 Al\n0.947430 0.745778 0.800118 Al\n0.648503 0.579087 0.935823 Al\n0.232526 0.890861 0.586895 Fe\n0.767474 0.109139 0.413105 Fe\n0.358204 0.768651 0.020861 Si\n0.219847 0.523508 0.724766 Si\n0.791953 0.765621 0.450687 Si\n0.208047 0.234379 0.549313 Si\n0.696028 0.010277 0.744292 Si\n0.780153 0.476492 0.275234 Si\n0.303972 0.989723 0.255708 Si\n0.641796 0.231349 0.979139 Si\n0.537951 0.711878 0.634753 B\n0.462049 0.288122 0.365247 B\n0.989601 0.374926 0.958466 H\n0.010399 0.625074 0.041534 H\n0.875189 0.933709 0.843274 O\n0.324752 0.353333 0.253845 O\n0.204319 0.821961 0.878225 O\n0.795681 0.178039 0.121775 O\n0.277835 0.615516 0.101505 O\n0.722165 0.384484 0.898495 O\n0.564446 0.754661 0.983696 O\n0.435554 0.245339 0.016304 O\n0.400149 0.913373 0.135253 O\n0.599851 0.086627 0.864747 O\n0.238089 0.861930 0.366294 O\n0.761911 0.138070 0.633706 O\n0.124811 0.066291 0.156726 O\n0.675248 0.646667 0.746155 O\n0.096775 0.321956 0.006902 O\n0.903225 0.678044 0.993098 O\n0.049480 0.189551 0.396520 O\n0.950520 0.810449 0.603480 O\n0.226133 0.097125 0.661264 O\n0.773867 0.902875 0.338736 O\n0.416810 0.309510 0.511372 O\n0.583190 0.690490 0.488628 O\n0.134077 0.369527 0.628266 O\n0.469238 0.125228 0.341277 O\n0.021185 0.565665 0.754837 O\n0.978815 0.434335 0.245163 O\n0.329664 0.640415 0.618158 O\n0.670336 0.359585 0.381842 O\n0.380168 0.496831 0.873158 O\n0.619832 0.503169 0.126842 O\n0.530762 0.874772 0.658723 O\n0.865923 0.630473 0.371734 O\n",
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"B",
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],
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"formula_full": "Ca4 Al4 Fe2 Si8 B2 H2 O32",
"formula_reduced": "Ca2Al2FeSi4BHO16",
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"updated_at": "2021-11-28T01:35:01.220000Z",
"spacegroup": 2
},
{
"id": "mp-1202667",
"created_at": "2022-09-04T14:40:58.846634Z",
"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 H\n0.732491 0.121323 0.074251 H\n0.934273 0.613623 0.445196 H\n0.434273 0.886377 0.945196 H\n0.065727 0.386377 0.554804 H\n0.565727 0.113623 0.054804 H\n0.849100 0.623516 0.532466 H\n0.349100 0.876484 0.032466 H\n0.150900 0.376484 0.467534 H\n0.650900 0.123516 0.967534 H\n0.051195 0.932810 0.246389 H\n0.551195 0.567190 0.746389 H\n0.948805 0.067190 0.753611 H\n0.448805 0.432810 0.253611 H\n0.885003 0.943126 0.260059 H\n0.385003 0.556874 0.760059 H\n0.114997 0.056874 0.739941 H\n0.614997 0.443126 0.239941 H\n0.127699 0.020110 0.390918 H\n0.627699 0.479890 0.890918 H\n0.872301 0.979890 0.609082 H\n0.372301 0.520110 0.109082 H\n0.018876 0.928336 0.413472 H\n0.518876 0.571664 0.913472 H\n0.981124 0.071664 0.586528 H\n0.481124 0.428336 0.086528 H\n0.965032 0.050304 0.400622 H\n0.465032 0.449696 0.900622 H\n0.034968 0.949696 0.599378 H\n0.534968 0.550304 0.099378 H\n0.037569 0.212477 0.941288 H\n0.537569 0.287523 0.441288 H\n0.962431 0.787523 0.058712 H\n0.462431 0.712477 0.558712 H\n0.177838 0.189420 0.893001 H\n0.677838 0.310580 0.393001 H\n0.822162 0.810580 0.106999 H\n0.322162 0.689420 0.606999 H\n0.198168 0.347765 0.977143 H\n0.698168 0.152235 0.477143 H\n0.801832 0.652235 0.022857 H\n0.301832 0.847765 0.522857 H\n0.321360 0.265134 0.026678 H\n0.821360 0.234866 0.526678 H\n0.678640 0.734866 0.973322 H\n0.178640 0.765134 0.473322 H\n0.184627 0.286083 0.079359 H\n0.684627 0.213917 0.579359 H\n0.815373 0.713917 0.920641 H\n0.315373 0.786083 0.420641 H\n0.108469 0.618482 0.227526 H\n0.608469 0.881518 0.727526 H\n0.891531 0.381518 0.772474 H\n0.391531 0.118482 0.272474 H\n0.935899 0.619708 0.223120 H\n0.435899 0.880292 0.723120 H\n0.064101 0.380292 0.776880 H\n0.564101 0.119708 0.276880 H\n0.997933 0.561640 0.074274 H\n0.497933 0.938360 0.574274 H\n0.002067 0.438360 0.925726 H\n0.502067 0.061640 0.425726 H\n0.909928 0.472500 0.123714 H\n0.409928 0.027500 0.623714 H\n0.090072 0.527500 0.876286 H\n0.590072 0.972500 0.376286 H\n0.081836 0.462500 0.133599 H\n0.581836 0.037500 0.633599 H\n0.918164 0.537500 0.866401 H\n0.418164 0.962500 0.366401 H\n0.874165 0.773506 0.395156 H\n0.374165 0.726494 0.895156 H\n0.125835 0.226494 0.604844 H\n0.625835 0.273506 0.104844 H\n0.948961 0.774792 0.512184 H\n0.448961 0.725208 0.012184 H\n0.051039 0.225208 0.487816 H\n0.551039 0.274792 0.987816 H\n0.750602 0.879974 0.484656 H\n0.250602 0.620026 0.984656 H\n0.249398 0.120026 0.515344 H\n0.749398 0.379974 0.015344 H\n0.726151 0.780957 0.554955 H\n0.226151 0.719043 0.054955 H\n0.273849 0.219043 0.445045 H\n0.773849 0.280957 0.945045 H\n0.653661 0.780292 0.436904 H\n0.153661 0.719708 0.936904 H\n0.346339 0.219708 0.563096 H\n0.846339 0.280292 0.063096 H\n0.981408 0.978535 0.274177 C\n0.481408 0.521465 0.774177 C\n0.018592 0.021465 0.725823 C\n0.518592 0.478535 0.225823 C\n0.026028 0.995522 0.375608 C\n0.526028 0.504478 0.875608 C\n0.973972 0.004478 0.624392 C\n0.473972 0.495522 0.124392 C\n0.143007 0.198283 0.957158 C\n0.643007 0.301717 0.457158 C\n0.856993 0.801717 0.042842 C\n0.356993 0.698283 0.542842 C\n0.215938 0.279005 0.013767 C\n0.715938 0.220995 0.513767 C\n0.784062 0.720995 0.986233 C\n0.284062 0.779005 0.486233 C\n0.020663 0.572746 0.220561 C\n0.520663 0.927254 0.720561 C\n0.979337 0.427254 0.779439 C\n0.479337 0.072746 0.279439 C\n0.001299 0.513851 0.133141 C\n0.501299 0.986149 0.633141 C\n0.998701 0.486149 0.866859 C\n0.498701 0.013851 0.366859 C\n0.861166 0.753695 0.463692 C\n0.361166 0.746305 0.963692 C\n0.138834 0.246305 0.536308 C\n0.638834 0.253695 0.036308 C\n0.740102 0.801043 0.486645 C\n0.240102 0.698957 0.986645 C\n0.259898 0.198957 0.513355 C\n0.759898 0.301043 0.013355 C\n0.830626 0.177554 0.252001 S\n0.330626 0.322446 0.752001 S\n0.169374 0.822446 0.747999 S\n0.669374 0.677554 0.247999 S\n0.127576 0.168403 0.226096 S\n0.627576 0.331597 0.726096 S\n0.872424 0.831597 0.773904 S\n0.372424 0.668403 0.273904 S\n0.881003 0.416188 0.320849 S\n0.381003 0.083812 0.820849 S\n0.118997 0.583812 0.679151 S\n0.618997 0.916188 0.179151 S\n0.187566 0.401426 0.322666 S\n0.687566 0.098574 0.822666 S\n0.812434 0.598574 0.677334 S\n0.312434 0.901426 0.177334 S\n0.160987 0.102773 0.005175 N\n0.660987 0.397227 0.505175 N\n0.839013 0.897227 0.994825 N\n0.339013 0.602773 0.494825 N\n0.852827 0.645836 0.466452 N\n0.352827 0.854164 0.966452 N\n0.147173 0.354164 0.533548 N\n0.647173 0.145836 0.033548 N\n0.915874 0.057431 0.104475 O\n0.415874 0.442569 0.604475 O\n0.084126 0.942569 0.895525 O\n0.584126 0.557431 0.395525 O\n0.070518 0.571435 0.406294 O\n0.570518 0.928565 0.906294 O\n0.929482 0.428565 0.593706 O\n0.429482 0.071435 0.093706 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-Ni-O-P-S",
"density": 1.3461151324100342,
"density_atomic": 0.08459830653148935,
"volume": 2127.702165444648,
"volume_molar": 7.118512186480266,
"formula_full": "Ni4 P8 H104 C32 S16 N8 O8",
"formula_reduced": "NiP2H26C8S4(NO)2",
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"updated_at": "2021-11-28T01:35:08.728000Z",
"spacegroup": 14
},
{
"id": "mp-1200682",
"created_at": "2022-09-04T14:39:17.011281Z",
"structure_string": "Ag4 H72 C16 S16 Br4 N32 O4\n1.0\n6.538792 0.000000 0.000000\n0.000000 11.659426 0.000000\n-2.972060 0.000000 25.383312\nAg H C S Br N O\n4 72 16 16 4 32 4\ndirect\n0.621471 0.119981 0.991074 Ag\n0.378529 0.619981 0.508926 Ag\n0.378529 0.880019 0.008926 Ag\n0.621471 0.380020 0.491074 Ag\n0.059630 0.138581 0.870296 H\n0.940370 0.638581 0.629704 H\n0.940370 0.861419 0.129704 H\n0.059630 0.361419 0.370296 H\n0.263002 0.176152 0.919758 H\n0.736998 0.676152 0.580242 H\n0.736998 0.823848 0.080242 H\n0.263002 0.323848 0.419758 H\n0.062774 0.977501 0.824303 H\n0.937226 0.477501 0.675697 H\n0.937226 0.022499 0.175697 H\n0.062774 0.522499 0.324303 H\n0.265838 0.876793 0.836778 H\n0.734162 0.376793 0.663222 H\n0.734162 0.123207 0.163222 H\n0.265838 0.623207 0.336778 H\n0.887041 0.406821 0.910970 H\n0.112959 0.906821 0.589030 H\n0.112959 0.593179 0.089030 H\n0.887041 0.093179 0.410970 H\n0.875236 0.325246 0.968360 H\n0.124764 0.825246 0.531640 H\n0.124764 0.674754 0.031640 H\n0.875236 0.174754 0.468360 H\n0.598304 0.469524 0.861926 H\n0.401696 0.969524 0.638074 H\n0.401696 0.530476 0.138074 H\n0.598304 0.030476 0.361926 H\n0.355294 0.434825 0.879512 H\n0.644706 0.934825 0.620488 H\n0.644706 0.565175 0.120488 H\n0.355294 0.065175 0.379512 H\n0.186162 0.332463 0.134307 H\n0.813838 0.832463 0.365693 H\n0.813838 0.667537 0.865693 H\n0.186162 0.167537 0.634307 H\n0.294501 0.218756 0.101963 H\n0.705499 0.718756 0.398037 H\n0.705499 0.781244 0.898037 H\n0.294501 0.281244 0.601963 H\n0.851062 0.382212 0.110308 H\n0.148938 0.882212 0.389692 H\n0.148938 0.617788 0.889692 H\n0.851062 0.117788 0.610308 H\n0.703937 0.316555 0.055924 H\n0.296063 0.816555 0.444076 H\n0.296063 0.683445 0.944076 H\n0.703937 0.183445 0.555924 H\n0.330426 0.436710 0.770871 H\n0.669574 0.936710 0.729129 H\n0.669574 0.563290 0.229129 H\n0.330426 0.063290 0.270871 H\n0.580007 0.418558 0.753818 H\n0.419993 0.918558 0.746182 H\n0.419993 0.581442 0.246182 H\n0.580007 0.081442 0.253818 H\n0.104846 0.286015 0.764247 H\n0.895154 0.786015 0.735753 H\n0.895154 0.713985 0.235753 H\n0.104846 0.213985 0.264247 H\n0.164967 0.157901 0.733230 H\n0.835033 0.657901 0.766770 H\n0.835033 0.842099 0.266770 H\n0.164967 0.342099 0.233230 H\n0.715441 0.067195 0.845449 H\n0.284559 0.567195 0.654551 H\n0.284559 0.932805 0.154551 H\n0.715441 0.432805 0.345449 H\n0.742862 0.130484 0.792043 H\n0.257138 0.630484 0.707957 H\n0.257138 0.869516 0.207957 H\n0.742862 0.369516 0.292043 H\n0.290622 0.021528 0.882554 C\n0.709378 0.521528 0.617446 C\n0.709378 0.978472 0.117446 C\n0.290622 0.478472 0.382554 C\n0.597637 0.380061 0.931510 C\n0.402363 0.880061 0.568490 C\n0.402363 0.619939 0.068490 C\n0.597637 0.119939 0.431510 C\n0.998116 0.255835 0.073528 C\n0.001884 0.755835 0.426472 C\n0.001884 0.744165 0.926472 C\n0.998116 0.244165 0.573528 C\n0.394985 0.278418 0.740184 C\n0.605015 0.778418 0.759816 C\n0.605015 0.721582 0.259816 C\n0.394985 0.221582 0.240184 C\n0.521846 0.978232 0.917080 S\n0.478154 0.478232 0.582920 S\n0.478154 0.021768 0.082920 S\n0.521846 0.521768 0.417080 S\n0.442798 0.320118 0.974196 S\n0.557202 0.820118 0.525804 S\n0.557202 0.679882 0.025804 S\n0.442798 0.179882 0.474196 S\n0.993710 0.155010 0.024644 S\n0.006290 0.655010 0.475356 S\n0.006290 0.844990 0.975356 S\n0.993710 0.344990 0.524644 S\n0.573099 0.197788 0.712706 S\n0.426901 0.697788 0.787294 S\n0.426901 0.802212 0.287294 S\n0.573099 0.302212 0.212706 S\n0.987266 0.476146 0.821864 Br\n0.012734 0.976146 0.678136 Br\n0.012734 0.523854 0.178136 Br\n0.987266 0.023854 0.321864 Br\n0.198063 0.119990 0.891870 N\n0.801937 0.619990 0.608130 N\n0.801937 0.880010 0.108130 N\n0.198063 0.380010 0.391870 N\n0.202021 0.954111 0.843849 N\n0.797979 0.454111 0.656151 N\n0.797979 0.045889 0.156151 N\n0.202021 0.545889 0.343849 N\n0.803388 0.376476 0.939486 N\n0.196612 0.876476 0.560514 N\n0.196612 0.623524 0.060514 N\n0.803388 0.123524 0.439486 N\n0.510514 0.436774 0.888822 N\n0.489486 0.936774 0.611178 N\n0.489486 0.563226 0.111178 N\n0.510514 0.063226 0.388822 N\n0.174492 0.272597 0.105046 N\n0.825508 0.772597 0.394954 N\n0.825508 0.727403 0.894954 N\n0.174492 0.227403 0.605046 N\n0.835011 0.320123 0.081821 N\n0.164989 0.820123 0.418179 N\n0.164989 0.679877 0.918179 N\n0.835011 0.179877 0.581821 N\n0.436868 0.386891 0.755507 N\n0.563132 0.886891 0.744493 N\n0.563132 0.613109 0.244493 N\n0.436868 0.113109 0.255507 N\n0.207758 0.237372 0.746897 N\n0.792242 0.737372 0.753103 N\n0.792242 0.762628 0.253103 N\n0.207758 0.262628 0.246897 N\n0.819540 0.094541 0.823561 O\n0.180460 0.594541 0.676439 O\n0.180460 0.905459 0.176439 O\n0.819540 0.405459 0.323561 O\n",
"nsites": 148,
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"elements": [
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"S",
"Br",
"N",
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],
"chemical_system": "Ag-Br-C-H-N-O-S",
"density": 1.7514063772210937,
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"volume": 1935.1871918026225,
"volume_molar": 7.874303828367913,
"formula_full": "Ag4 H72 C16 S16 Br4 N32 O4",
"formula_reduced": "AgH18C4S4BrN8O",
"formula_anonymous": "ABCD4E4F8G18",
"energy": -833.02591981,
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"updated_at": "2021-11-28T01:34:30.602000Z",
"spacegroup": 14
},
{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
"nsites": 192,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Pt",
"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
"volume": 2567.56893594636,
"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
"formula_anonymous": "ABC2D2E2F10G30",
"energy": -945.1811690000002,
"energy_per_atom": -4.922818588541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.793169,
"band_gap": 3.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
},
{
"id": "mp-1195523",
"created_at": "2022-09-04T14:41:14.300952Z",
"structure_string": "Tb4 H40 C24 S24 N12 O68 F72\n1.0\n-13.217928 0.000000 1.008404\n0.021416 0.000000 -13.227814\n0.000000 -18.788867 0.000000\nTb H C S N O F\n4 40 24 24 12 68 72\ndirect\n0.151366 0.212595 0.253839 Tb\n0.651366 0.712595 0.246161 Tb\n0.848634 0.787405 0.746161 Tb\n0.348634 0.287405 0.753839 Tb\n0.347439 0.104584 0.232108 H\n0.847439 0.604584 0.267892 H\n0.652561 0.895416 0.767892 H\n0.152561 0.395416 0.732108 H\n0.363075 0.218750 0.204089 H\n0.863075 0.718750 0.295911 H\n0.636925 0.781250 0.795911 H\n0.136925 0.281250 0.704089 H\n0.106178 0.189706 0.413755 H\n0.606178 0.689706 0.086245 H\n0.893822 0.810294 0.586245 H\n0.393822 0.310294 0.913755 H\n0.214108 0.247389 0.405611 H\n0.714108 0.747389 0.094389 H\n0.785892 0.752611 0.594389 H\n0.285892 0.252611 0.905611 H\n0.180230 0.987221 0.253064 H\n0.680230 0.487221 0.246936 H\n0.819770 0.012779 0.746936 H\n0.319770 0.512779 0.753064 H\n0.127718 0.009586 0.327596 H\n0.627718 0.509586 0.172404 H\n0.872282 0.990414 0.672404 H\n0.372282 0.490414 0.827596 H\n0.962104 0.075649 0.276690 H\n0.462104 0.575649 0.223310 H\n0.037896 0.924351 0.723310 H\n0.537896 0.424351 0.776690 H\n0.932642 0.184908 0.301271 H\n0.432642 0.684908 0.198729 H\n0.067358 0.815092 0.698729 H\n0.567358 0.315092 0.801271 H\n0.093181 0.143984 0.103896 H\n0.593181 0.643984 0.396104 H\n0.906819 0.856016 0.896104 H\n0.406819 0.356016 0.603896 H\n0.066889 0.049157 0.151806 H\n0.566889 0.549157 0.348194 H\n0.933111 0.950843 0.848194 H\n0.433111 0.450843 0.651806 H\n0.277999 0.527651 0.364106 C\n0.777999 0.027651 0.135894 C\n0.722001 0.472349 0.635894 C\n0.222001 0.972349 0.864106 C\n0.518144 0.236152 0.404203 C\n0.018144 0.736152 0.095797 C\n0.481856 0.763848 0.595797 C\n0.981856 0.263848 0.904203 C\n0.259118 0.485018 0.091157 C\n0.759118 0.985018 0.408843 C\n0.740882 0.514982 0.908843 C\n0.240882 0.014982 0.591157 C\n0.561125 0.252785 0.115047 C\n0.061125 0.752785 0.384953 C\n0.438875 0.747215 0.884953 C\n0.938875 0.247215 0.615047 C\n0.914274 0.385032 0.144571 C\n0.414274 0.885032 0.355429 C\n0.085726 0.614968 0.855429 C\n0.585726 0.114968 0.644571 C\n0.854642 0.427493 0.417849 C\n0.354642 0.927493 0.082151 C\n0.145358 0.572507 0.582151 C\n0.645358 0.072507 0.917849 C\n0.338686 0.414033 0.329229 S\n0.838686 0.914033 0.170771 S\n0.661314 0.585967 0.670771 S\n0.161314 0.085967 0.829229 S\n0.461392 0.351199 0.441032 S\n0.961392 0.851199 0.058968 S\n0.538608 0.648801 0.558968 S\n0.038608 0.148801 0.941032 S\n0.276042 0.344997 0.091868 S\n0.776042 0.844997 0.408132 S\n0.723958 0.655003 0.908132 S\n0.223958 0.155003 0.591868 S\n0.488276 0.356453 0.077172 S\n0.988276 0.856453 0.422828 S\n0.511724 0.643547 0.922828 S\n0.011724 0.143547 0.577172 S\n0.982043 0.429812 0.228235 S\n0.482043 0.929812 0.271765 S\n0.017957 0.570188 0.771765 S\n0.517957 0.070188 0.728235 S\n0.820715 0.381502 0.325652 S\n0.320715 0.881502 0.174348 S\n0.179285 0.618498 0.674348 S\n0.679285 0.118498 0.825652 S\n0.355998 0.348109 0.397362 N\n0.855998 0.848109 0.102638 N\n0.644002 0.651891 0.602638 N\n0.144002 0.151891 0.897362 N\n0.385940 0.335346 0.123125 N\n0.885940 0.835346 0.376875 N\n0.614060 0.664654 0.876875 N\n0.114060 0.164654 0.623125 N\n0.892531 0.458569 0.278664 N\n0.392531 0.958569 0.221336 N\n0.107469 0.541431 0.721336 N\n0.607469 0.041431 0.778664 N\n0.320067 0.171742 0.233527 O\n0.820067 0.671742 0.266473 O\n0.679933 0.828258 0.766473 O\n0.179933 0.328258 0.733527 O\n0.154444 0.220263 0.378803 O\n0.654444 0.720263 0.121197 O\n0.845556 0.779737 0.621197 O\n0.345556 0.279737 0.878803 O\n0.163322 0.041325 0.286364 O\n0.663322 0.541325 0.213636 O\n0.836678 0.958675 0.713636 O\n0.336678 0.458675 0.786364 O\n0.989463 0.142786 0.292156 O\n0.489463 0.642786 0.207844 O\n0.010537 0.857214 0.707844 O\n0.510537 0.357214 0.792156 O\n0.096606 0.119262 0.153369 O\n0.596606 0.619262 0.346631 O\n0.903394 0.880738 0.846631 O\n0.403394 0.380738 0.653369 O\n0.257251 0.361451 0.287879 O\n0.757251 0.861451 0.212121 O\n0.742749 0.638549 0.712121 O\n0.242749 0.138549 0.787879 O\n0.426628 0.455087 0.289996 O\n0.926628 0.955087 0.210004 O\n0.573372 0.544913 0.710004 O\n0.073372 0.044913 0.789996 O\n0.438592 0.325252 0.514118 O\n0.938592 0.825252 0.985882 O\n0.561408 0.674748 0.485882 O\n0.061408 0.174748 0.014118 O\n0.532218 0.436468 0.425103 O\n0.032218 0.936468 0.074897 O\n0.467782 0.563532 0.574897 O\n0.967782 0.063532 0.925103 O\n0.204257 0.304800 0.145932 O\n0.704257 0.804800 0.354068 O\n0.795743 0.695200 0.854068 O\n0.295743 0.195200 0.645932 O\n0.258350 0.312696 0.019533 O\n0.758350 0.812696 0.480467 O\n0.741650 0.687304 0.980467 O\n0.241650 0.187304 0.519533 O\n0.478892 0.337052 0.001707 O\n0.978892 0.837052 0.498293 O\n0.521108 0.662948 0.998293 O\n0.021108 0.162948 0.501707 O\n0.545054 0.448601 0.100241 O\n0.045054 0.948601 0.399759 O\n0.454946 0.551399 0.899759 O\n0.954946 0.051399 0.600241 O\n0.032233 0.340246 0.251353 O\n0.532233 0.840246 0.248647 O\n0.967767 0.659754 0.748647 O\n0.467767 0.159754 0.751353 O\n0.043689 0.519826 0.210396 O\n0.543689 0.019826 0.289604 O\n0.956311 0.480174 0.789604 O\n0.456311 0.980174 0.710396 O\n0.842407 0.276045 0.324481 O\n0.342407 0.776045 0.175519 O\n0.157593 0.723955 0.675519 O\n0.657593 0.223955 0.824481 O\n0.716971 0.405624 0.315183 O\n0.216971 0.905624 0.184817 O\n0.283029 0.594376 0.684817 O\n0.783029 0.094376 0.815183 O\n0.260358 0.589930 0.309342 F\n0.760358 0.089930 0.190658 F\n0.739642 0.410070 0.690658 F\n0.239642 0.910070 0.809342 F\n0.189585 0.499285 0.396666 F\n0.689585 0.999285 0.103334 F\n0.810415 0.500715 0.603334 F\n0.310415 0.000715 0.896666 F\n0.341345 0.577251 0.410775 F\n0.841345 0.077251 0.089225 F\n0.658655 0.422749 0.589225 F\n0.158655 0.922749 0.910775 F\n0.458025 0.151726 0.418409 F\n0.958025 0.651726 0.081591 F\n0.541975 0.848274 0.581591 F\n0.041975 0.348274 0.918409 F\n0.609439 0.228027 0.434596 F\n0.109439 0.728027 0.065404 F\n0.390561 0.771973 0.565404 F\n0.890561 0.271973 0.934596 F\n0.529469 0.246384 0.333228 F\n0.029469 0.746384 0.166772 F\n0.470531 0.753616 0.666772 F\n0.970531 0.253616 0.833228 F\n0.269174 0.524745 0.157116 F\n0.769174 0.024745 0.342884 F\n0.730826 0.475255 0.842884 F\n0.230826 0.975255 0.657116 F\n0.330366 0.531253 0.048337 F\n0.830366 0.031253 0.451663 F\n0.669634 0.468747 0.951663 F\n0.169634 0.968747 0.548337 F\n0.166710 0.500310 0.065588 F\n0.666710 0.000310 0.434412 F\n0.833290 0.499690 0.934412 F\n0.333290 0.999690 0.565588 F\n0.513452 0.160648 0.102103 F\n0.013452 0.660648 0.397897 F\n0.486548 0.839352 0.897897 F\n0.986548 0.339352 0.602103 F\n0.572353 0.264861 0.186116 F\n0.072353 0.764861 0.313884 F\n0.427647 0.735139 0.813884 F\n0.927647 0.235139 0.686116 F\n0.653307 0.258294 0.084376 F\n0.153307 0.758294 0.415624 F\n0.346693 0.741706 0.915624 F\n0.846693 0.241706 0.584376 F\n0.852042 0.301589 0.159153 F\n0.352042 0.801589 0.340847 F\n0.147958 0.698411 0.840847 F\n0.647958 0.198411 0.659153 F\n0.858728 0.458189 0.119352 F\n0.358728 0.958189 0.380648 F\n0.141272 0.541811 0.880648 F\n0.641272 0.041811 0.619352 F\n0.982272 0.361826 0.095252 F\n0.482272 0.861826 0.404748 F\n0.017728 0.638174 0.904748 F\n0.517728 0.138174 0.595252 F\n0.954415 0.420383 0.429440 F\n0.454415 0.920383 0.070560 F\n0.045585 0.579617 0.570560 F\n0.545585 0.079617 0.929440 F\n0.800717 0.369569 0.465317 F\n0.300717 0.869569 0.034683 F\n0.199283 0.630431 0.534683 F\n0.699283 0.130431 0.965317 F\n0.833097 0.524927 0.425681 F\n0.333097 0.024927 0.074319 F\n0.166903 0.475073 0.574319 F\n0.666903 0.975073 0.925681 F\n",
"nsites": 244,
"nelements": 7,
"elements": [
"Tb",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S-Tb",
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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",
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"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
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{
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"structure_string": "K3 Na7 Mg2 H12 S6 N2 O36\n1.0\n8.717150 -5.530831 0.000000\n8.717150 5.530831 0.000000\n5.207965 0.000000 8.913804\nK Na Mg H S N O\n3 7 2 12 6 2 36\ndirect\n0.999107 0.500672 0.502021 K\n0.500672 0.502021 0.999107 K\n0.502021 0.999107 0.500672 K\n0.271847 0.739647 0.259032 Na\n0.739647 0.259032 0.271847 Na\n0.259032 0.271847 0.739647 Na\n0.723921 0.267597 0.739178 Na\n0.267597 0.739178 0.723921 Na\n0.739178 0.723921 0.267597 Na\n0.127962 0.127962 0.127962 Na\n0.001664 0.001664 0.001664 Mg\n0.876759 0.876759 0.876759 Mg\n0.233796 0.967254 0.376765 H\n0.967254 0.376765 0.233796 H\n0.376765 0.233796 0.967254 H\n0.776057 0.015315 0.633374 H\n0.015315 0.633374 0.776057 H\n0.633374 0.776057 0.015315 H\n0.378070 0.964232 0.240761 H\n0.964232 0.240761 0.378070 H\n0.240761 0.378070 0.964232 H\n0.633503 0.017998 0.772622 H\n0.017998 0.772622 0.633503 H\n0.772622 0.633503 0.017998 H\n0.100866 0.621991 0.095405 S\n0.621991 0.095405 0.100866 S\n0.095405 0.100866 0.621991 S\n0.892416 0.387695 0.897298 S\n0.387695 0.897298 0.892416 S\n0.897298 0.892416 0.387695 S\n0.427649 0.427649 0.427649 N\n0.572059 0.572059 0.572059 N\n0.189674 0.625543 0.173269 O\n0.625543 0.173269 0.189674 O\n0.173269 0.189674 0.625543 O\n0.798964 0.399874 0.814031 O\n0.399874 0.814031 0.798964 O\n0.814031 0.798964 0.399874 O\n0.016877 0.782020 0.021785 O\n0.782020 0.021785 0.016877 O\n0.021785 0.016877 0.782020 O\n0.969368 0.225425 0.964184 O\n0.225425 0.964184 0.969368 O\n0.964184 0.969368 0.225425 O\n0.985794 0.545717 0.203706 O\n0.545717 0.203706 0.985794 O\n0.203706 0.985794 0.545717 O\n0.010853 0.462996 0.792545 O\n0.462996 0.792545 0.010853 O\n0.792545 0.010853 0.462996 O\n0.200706 0.551764 0.973780 O\n0.551764 0.973780 0.200706 O\n0.973780 0.200706 0.551764 O\n0.796356 0.456685 0.021350 O\n0.456685 0.021350 0.796356 O\n0.021350 0.796356 0.456685 O\n0.296125 0.506269 0.481058 O\n0.506269 0.481058 0.296125 O\n0.481058 0.296125 0.506269 O\n0.703638 0.495172 0.516478 O\n0.495172 0.516478 0.703638 O\n0.516478 0.703638 0.495172 O\n0.276901 0.277566 0.951221 O\n0.277566 0.951221 0.276901 O\n0.951221 0.276901 0.277566 O\n0.738812 0.739795 0.019154 O\n0.739795 0.019154 0.738812 O\n0.019154 0.738812 0.739795 O\n",
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"formula_full": "K3 Na7 Mg2 H12 S6 N2 O36",
"formula_reduced": "K3Na7Mg2H12S6(NO18)2",
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{
"id": "mp-605172",
"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",
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],
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"density": 2.2591566496312168,
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"formula_full": "Cu6 As4 H32 C32 Br6 N4 O4",
"formula_reduced": "Cu3As2H16C16Br3(NO)2",
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"energy": -528.79740707,
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},
{
"id": "mp-1181575",
"created_at": "2022-09-04T14:42:23.610951Z",
"structure_string": "K3 Na8 Fe1 H12 S6 N2 O36\n1.0\n8.972496 -5.531882 0.000000\n8.972496 5.531882 0.000000\n5.561883 0.000000 8.953930\nK Na Fe H S N O\n3 8 1 12 6 2 36\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.872833 0.872833 0.872833 Na\n0.127167 0.127167 0.127167 Na\n0.726811 0.736759 0.265691 Na\n0.265691 0.726811 0.736759 Na\n0.736759 0.265691 0.726811 Na\n0.273189 0.263241 0.734309 Na\n0.734309 0.273189 0.263241 Na\n0.263241 0.734309 0.273189 Na\n0.000000 0.000000 0.000000 Fe\n0.611498 0.769903 0.037048 H\n0.037048 0.611498 0.769903 H\n0.769903 0.037048 0.611498 H\n0.388502 0.230097 0.962952 H\n0.962952 0.388502 0.230097 H\n0.230097 0.962952 0.388502 H\n0.751720 0.630070 0.036096 H\n0.036096 0.751720 0.630070 H\n0.630070 0.036096 0.751720 H\n0.248280 0.369930 0.963904 H\n0.963904 0.248280 0.369930 H\n0.369930 0.963904 0.248280 H\n0.900050 0.890554 0.377034 S\n0.377034 0.900050 0.890554 S\n0.890554 0.377034 0.900050 S\n0.099950 0.109446 0.622966 S\n0.622966 0.099950 0.109446 S\n0.109446 0.622966 0.099950 S\n0.572928 0.572928 0.572928 N\n0.427072 0.427072 0.427072 N\n0.991256 0.948425 0.213561 O\n0.213561 0.991256 0.948425 O\n0.948425 0.213561 0.991256 O\n0.008744 0.051575 0.786439 O\n0.786439 0.008744 0.051575 O\n0.051575 0.786439 0.008744 O\n0.808430 0.812474 0.386664 O\n0.386664 0.808430 0.812474 O\n0.812474 0.386664 0.808430 O\n0.191571 0.187526 0.613336 O\n0.613336 0.191571 0.187526 O\n0.187526 0.613336 0.191571 O\n0.011715 0.786261 0.457161 O\n0.457161 0.011715 0.786261 O\n0.786261 0.457161 0.011715 O\n0.988285 0.213739 0.542839 O\n0.542839 0.988285 0.213739 O\n0.213739 0.542839 0.988285 O\n0.804674 0.021288 0.432474 O\n0.432474 0.804674 0.021288 O\n0.021288 0.432474 0.804674 O\n0.195326 0.978712 0.567526 O\n0.567526 0.195326 0.978712 O\n0.978712 0.567526 0.195326 O\n0.729905 0.048349 0.711818 O\n0.711818 0.729905 0.048349 O\n0.048349 0.711818 0.729905 O\n0.270095 0.951651 0.288182 O\n0.288182 0.270095 0.951651 O\n0.951651 0.288182 0.270095 O\n0.705259 0.508655 0.504407 O\n0.504407 0.705259 0.508655 O\n0.508655 0.504407 0.705259 O\n0.294741 0.491345 0.495593 O\n0.495593 0.294741 0.491345 O\n0.491345 0.495593 0.294741 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
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"Na",
"Fe",
"H",
"S",
"N",
"O"
],
"chemical_system": "Fe-H-K-N-Na-O-S",
"density": 2.177431971766487,
"density_atomic": 0.07650310132281948,
"volume": 888.8528546452121,
"volume_molar": 7.871760302354834,
"formula_full": "K3 Na8 Fe1 H12 S6 N2 O36",
"formula_reduced": "K3Na8FeH12S6(NO18)2",
"formula_anonymous": "AB2C3D6E8F12G36",
"energy": -406.27293251,
"energy_per_atom": -5.9746019486764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.28493251,
"band_gap": 2.1775,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0006704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.026000Z",
"spacegroup": 148
},
{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
"nsites": 52,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.289972834868063,
"density_atomic": 0.08500929441377962,
"volume": 611.6978191454208,
"volume_molar": 7.084096864382206,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"energy": -295.25598393,
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"formation_energy": null,
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"band_gap": 4.6314,
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"total_magnetization": 0.0005209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.621000Z",
"spacegroup": 14
}
]
}