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{
"id": "mp-722571",
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"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 C\n0.409457 0.220995 0.466941 C\n0.590543 0.779005 0.533059 C\n0.670355 0.279857 0.410292 C\n0.329645 0.720143 0.589708 C\n0.386924 0.443565 0.232885 C\n0.613076 0.556435 0.767115 C\n0.635022 0.470038 0.152554 C\n0.364978 0.529962 0.847446 C\n0.652692 0.442154 0.296141 C\n0.347308 0.557846 0.703859 C\n0.765262 0.330439 0.227656 C\n0.234738 0.669561 0.772344 C\n0.262307 0.303345 0.134348 C\n0.737693 0.696655 0.865652 C\n0.424995 0.297638 0.011036 C\n0.575005 0.702362 0.988964 C\n0.400850 0.424213 0.063733 C\n0.599150 0.575787 0.936267 C\n0.665274 0.335284 0.066640 C\n0.334726 0.664716 0.933360 C\n0.766565 0.642317 0.191381 C\n0.233435 0.357683 0.808619 C\n0.975157 0.530234 0.181845 C\n0.024843 0.469766 0.818155 C\n0.930693 0.638618 0.067923 C\n0.069307 0.361382 0.932077 C\n0.185357 0.632126 0.140481 C\n0.814643 0.367874 0.859519 C\n0.839385 0.609709 0.371881 C\n0.160615 0.390291 0.628119 C\n0.098698 0.574695 0.443070 C\n0.901302 0.425305 0.556930 C\n0.040674 0.500105 0.342829 C\n0.959326 0.499895 0.657171 C\n0.257646 0.599331 0.320145 C\n0.742354 0.400669 0.679855 C\n0.816194 0.786689 0.341675 C\n0.183806 0.213311 0.658325 C\n0.997920 0.867762 0.406642 C\n0.002080 0.132238 0.593358 C\n0.953916 0.722865 0.468045 C\n0.046084 0.277135 0.531955 C\n0.224101 0.758179 0.403299 C\n0.775899 0.241821 0.596701 C\n0.990083 0.960629 0.237593 C\n0.009917 0.039371 0.762407 C\n0.215957 0.944782 0.143993 C\n0.784043 0.055218 0.856007 C\n0.263001 0.911064 0.287024 C\n0.736999 0.088936 0.712976 C\n0.276729 0.796576 0.214427 C\n0.723271 0.203424 0.785573 C\n0.744366 0.822752 0.141595 C\n0.255634 0.177248 0.858405 C\n0.877894 0.812265 0.015293 C\n0.122106 0.187735 0.984707 C\n0.908138 0.933937 0.071427 C\n0.091862 0.066063 0.928573 C\n0.142799 0.824019 0.061204 C\n0.857201 0.175981 0.938796 C\n0.205480 0.112150 0.205188 O\n0.794520 0.887850 0.794812 O\n0.592602 0.961769 0.198836 O\n0.407398 0.038231 0.801164 O\n0.473681 0.115882 0.014797 O\n0.526319 0.884118 0.985203 O\n0.859757 0.154591 0.130796 O\n0.140243 0.845409 0.869204 O\n0.254347 0.079196 0.375555 O\n0.745653 0.920804 0.624445 O\n0.632691 0.071665 0.508273 O\n0.367309 0.928335 0.491727 O\n0.668273 0.944924 0.351874 O\n0.331727 0.055076 0.648126 O\n0.906444 0.143531 0.325163 O\n0.093556 0.856469 0.674837 O\n0.163951 0.269728 0.318091 O\n0.836049 0.730272 0.681909 O\n0.371808 0.423039 0.423450 O\n0.628192 0.576961 0.576550 O\n0.369349 0.188427 0.521160 O\n0.630651 0.811573 0.478840 O\n0.787291 0.280631 0.427466 O\n0.212709 0.719369 0.572534 O\n0.274240 0.473741 0.232852 O\n0.725760 0.526259 0.767148 O\n0.671323 0.517545 0.107296 O\n0.328677 0.482455 0.892704 O\n0.695812 0.473041 0.335998 O\n0.304188 0.526959 0.664002 O\n0.870613 0.294003 0.228215 O\n0.129387 0.705997 0.771785 O\n0.145253 0.295264 0.152706 O\n0.854747 0.704736 0.847294 O\n0.403494 0.285973 0.956292 O\n0.596506 0.714027 0.043708 O\n0.357466 0.485558 0.044785 O\n0.642534 0.514442 0.955215 O\n0.780975 0.342395 0.044867 O\n0.219025 0.657605 0.955133 O\n0.647094 0.642390 0.208131 O\n0.352906 0.357610 0.791869 O\n0.973345 0.466543 0.188272 O\n0.026655 0.533457 0.811728 O\n0.904597 0.635787 0.010778 O\n0.095403 0.364213 0.989222 O\n0.305576 0.628875 0.125279 O\n0.694424 0.371125 0.874721 O\n0.721026 0.612863 0.390391 O\n0.278974 0.387137 0.609609 O\n0.132290 0.556024 0.501643 O\n0.867710 0.443976 0.498357 O\n0.038048 0.437448 0.344276 O\n0.961952 0.562552 0.655724 O\n0.379801 0.594871 0.309838 O\n0.620199 0.405129 0.690162 O\n0.701158 0.791761 0.320664 O\n0.298842 0.208239 0.679336 O\n0.988345 0.922779 0.426004 O\n0.011655 0.077221 0.573996 O\n0.909999 0.693014 0.522614 O\n0.090001 0.306986 0.477386 O\n0.343489 0.746298 0.418457 O\n0.656511 0.253702 0.581543 O\n0.909030 0.008490 0.244883 O\n0.090970 0.991510 0.755117 O\n0.264722 0.985494 0.096482 O\n0.735278 0.014506 0.903518 O\n0.338804 0.931311 0.323765 O\n0.661196 0.068689 0.676235 O\n0.358546 0.748251 0.209597 O\n0.641454 0.251749 0.790403 O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
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"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
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"band_gap": 2.9087,
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"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 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0.102767 H\n0.489965 0.514346 0.793637 H\n0.704279 0.034831 0.514387 H\n0.540294 0.030776 0.414492 H\n0.326637 0.037494 0.600521 H\n0.010940 0.686154 0.643405 H\n0.102336 0.455215 0.684876 H\n0.867420 0.996803 0.738394 H\n0.685634 0.267811 0.901714 H\n0.337641 0.004100 0.209404 H\n0.295721 0.965169 0.485613 H\n0.397664 0.955215 0.684876 H\n0.783002 0.122125 0.021001 H\n0.357492 0.906839 0.027421 H\n0.204279 0.465169 0.485613 H\n0.828460 0.461631 0.897233 H\n0.185634 0.232189 0.098286 H\n0.148988 0.730491 0.064680 H\n0.994369 0.886814 0.583277 H\n0.328460 0.038369 0.102767 H\n0.505631 0.386814 0.583277 H\n0.989060 0.313846 0.356595 H\n0.981853 0.106707 0.317241 H\n0.403821 0.159466 0.736755 H\n0.075346 0.196396 0.335328 H\n0.207304 0.970371 0.019255 H\n0.510940 0.813846 0.356595 H\n0.367420 0.503197 0.261606 H\n0.671540 0.961631 0.897233 H\n0.959706 0.530776 0.414492 H\n0.518147 0.606707 0.317241 H\n0.902547 0.922370 0.835902 H\n0.878245 0.573776 0.843648 H\n0.097453 0.077630 0.164098 H\n0.151223 0.000893 0.525638 H\n0.283002 0.377875 0.978999 H\n0.018147 0.893293 0.682759 H\n0.857492 0.593161 0.972579 H\n0.826637 0.462506 0.399479 H\n0.814366 0.767811 0.901714 H\n0.510035 0.485654 0.206363 H\n0.132580 0.003197 0.261606 H\n0.121755 0.426224 0.156352 H\n0.707304 0.529629 0.980745 H\n0.187387 0.481856 0.157131 C\n0.248800 0.903305 0.028404 C\n0.748941 0.176307 0.343163 C\n0.788800 0.253121 0.889906 C\n0.312613 0.981856 0.157131 C\n0.285881 0.442479 0.528529 C\n0.863200 0.128010 0.840923 C\n0.251200 0.403305 0.028404 C\n0.214119 0.942479 0.528529 C\n0.211200 0.746879 0.110094 C\n0.871182 0.529768 0.378245 C\n0.395545 0.193934 0.672330 C\n0.248941 0.323693 0.656837 C\n0.510583 0.652704 0.353982 C\n0.371182 0.970232 0.621755 C\n0.895545 0.306066 0.327670 C\n0.989417 0.152704 0.353982 C\n0.628818 0.029768 0.378245 C\n0.751059 0.676307 0.343163 C\n0.128818 0.470232 0.621755 C\n0.687387 0.018144 0.842869 C\n0.751200 0.096695 0.971596 C\n0.907163 0.992579 0.798181 C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.904096573081712,
"density_atomic": 0.0758902345153532,
"volume": 2635.3851885849476,
"volume_molar": 7.93533028123885,
"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
"formula_anonymous": "AB3C4D5E12",
"energy": -1062.97190051,
"energy_per_atom": -5.31485950255,
"energy_above_hull": null,
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"energy_uncorrected": -1033.12390051,
"band_gap": 1.3002,
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"total_magnetization": 0.0015418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
},
{
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{
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"elements": [
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"density": 4.842195450446651,
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"updated_at": "2021-11-28T01:38:27.048000Z",
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},
{
"id": "mp-850003",
"created_at": "2022-09-04T14:39:31.963134Z",
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"elements": [
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"formula_full": "Na8 Ca8 Fe24 P32 O128",
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"updated_at": "2021-11-28T01:34:34.798000Z",
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},
{
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"structure_string": "Cs12 Rh36 C76 O76\n1.0\n-9.569174 0.000000 0.094776\n-0.014618 0.000000 -19.485700\n0.000000 -19.678246 0.000000\nCs Rh C O\n12 36 76 76\ndirect\n0.231265 0.953014 0.087721 Cs\n0.731265 0.453014 0.412279 Cs\n0.768735 0.046986 0.912279 Cs\n0.268735 0.546986 0.587721 Cs\n0.785679 0.815226 0.433022 Cs\n0.285679 0.315226 0.066978 Cs\n0.214321 0.184774 0.566978 Cs\n0.714321 0.684774 0.933022 Cs\n0.733690 0.107460 0.668899 Cs\n0.233690 0.607460 0.831101 Cs\n0.266310 0.892540 0.331101 Cs\n0.766310 0.392540 0.168899 Cs\n0.734707 0.073484 0.414306 Rh\n0.234707 0.573484 0.085694 Rh\n0.265293 0.926516 0.585694 Rh\n0.765293 0.426516 0.914306 Rh\n0.879070 0.199174 0.381417 Rh\n0.379070 0.699174 0.118583 Rh\n0.120930 0.800826 0.618583 Rh\n0.620930 0.300826 0.881417 Rh\n0.583929 0.186009 0.355670 Rh\n0.083929 0.686009 0.144330 Rh\n0.416071 0.813991 0.644330 Rh\n0.916071 0.313991 0.855670 Rh\n0.772575 0.191252 0.249689 Rh\n0.272575 0.691252 0.250311 Rh\n0.227425 0.808748 0.750311 Rh\n0.727425 0.308748 0.749689 Rh\n0.922613 0.083203 0.304084 Rh\n0.422613 0.583203 0.195916 Rh\n0.077387 0.916797 0.695916 Rh\n0.577387 0.416797 0.804084 Rh\n0.638117 0.069040 0.279255 Rh\n0.138117 0.569040 0.220745 Rh\n0.361883 0.930960 0.720745 Rh\n0.861883 0.430960 0.779255 Rh\n0.823349 0.995678 0.199732 Rh\n0.323349 0.495678 0.300268 Rh\n0.176651 0.004322 0.800268 Rh\n0.676651 0.504322 0.699732 Rh\n0.969587 0.123454 0.169969 Rh\n0.469587 0.623454 0.330031 Rh\n0.030413 0.876546 0.830031 Rh\n0.530413 0.376546 0.669969 Rh\n0.683582 0.107920 0.143419 Rh\n0.183582 0.607920 0.356581 Rh\n0.316418 0.892080 0.856581 Rh\n0.816418 0.392080 0.643419 Rh\n0.718351 0.019628 0.493693 C\n0.218351 0.519628 0.006307 C\n0.281649 0.980372 0.506307 C\n0.781649 0.480372 0.993693 C\n0.961568 0.281004 0.412248 C\n0.461568 0.781004 0.087752 C\n0.038432 0.718996 0.587752 C\n0.538432 0.218996 0.912248 C\n0.453985 0.253473 0.380276 C\n0.953985 0.753473 0.119724 C\n0.546015 0.746527 0.619724 C\n0.046015 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0.360690 C\n0.557091 0.644521 0.139310 C\n0.942909 0.855479 0.639310 C\n0.442909 0.355479 0.860690 C\n0.462302 0.128638 0.287196 C\n0.962302 0.628638 0.212804 C\n0.537698 0.871362 0.712804 C\n0.037698 0.371362 0.787196 C\n0.945949 0.222862 0.198821 C\n0.445949 0.722862 0.301179 C\n0.054051 0.777138 0.801179 C\n0.554051 0.277138 0.698821 C\n0.632608 0.203419 0.168169 C\n0.132608 0.703419 0.331830 C\n0.367392 0.796581 0.831831 C\n0.867392 0.296581 0.668169 C\n0.849415 0.134081 0.084642 C\n0.349415 0.634081 0.415358 C\n0.150585 0.865919 0.915358 C\n0.650585 0.365919 0.584642 C\n0.725531 0.265924 0.314414 C\n0.225531 0.765924 0.185586 C\n0.274469 0.734076 0.685586 C\n0.774469 0.234076 0.814414 C\n0.046599 0.037210 0.237763 C\n0.546599 0.537210 0.262237 C\n0.953401 0.962790 0.762237 C\n0.453401 0.462790 0.737763 C\n0.585374 0.004039 0.207273 C\n0.085374 0.504039 0.292727 C\n0.414626 0.995961 0.792727 C\n0.914626 0.495961 0.707273 C\n0.707750 0.987692 0.543461 O\n0.207750 0.487692 0.956539 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O\n0.999985 0.358418 0.996971 O\n0.965137 0.962637 0.395471 O\n0.465137 0.462637 0.104529 O\n0.034863 0.037363 0.604529 O\n0.534863 0.537363 0.895471 O\n0.569492 0.946513 0.364669 O\n0.069492 0.446513 0.135331 O\n0.430508 0.053487 0.635331 O\n0.930508 0.553487 0.864669 O\n0.172772 0.144220 0.381799 O\n0.672772 0.644220 0.118201 O\n0.827228 0.855780 0.618201 O\n0.327228 0.355780 0.881799 O\n0.352649 0.134478 0.260870 O\n0.852649 0.634478 0.239130 O\n0.647351 0.865522 0.739130 O\n0.147351 0.365522 0.760870 O\n0.004264 0.276332 0.188397 O\n0.504264 0.776332 0.311603 O\n0.995736 0.723668 0.811603 O\n0.495736 0.223668 0.688397 O\n0.561798 0.250573 0.151832 O\n0.061798 0.750573 0.348168 O\n0.438202 0.749427 0.848168 O\n0.938202 0.249427 0.651832 O\n0.868163 0.148000 0.026115 O\n0.368163 0.648000 0.473885 O\n0.131837 0.852000 0.973885 O\n0.631837 0.352000 0.526115 O\n0.715384 0.327613 0.314243 O\n0.215384 0.827613 0.185757 O\n0.284616 0.672387 0.685757 O\n0.784616 0.172387 0.814243 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"nsites": 200,
"nelements": 4,
"elements": [
"Cs",
"Rh",
"C",
"O"
],
"chemical_system": "C-Cs-O-Rh",
"density": 3.3616649325151675,
"density_atomic": 0.0545067038341178,
"volume": 3669.273427515763,
"volume_molar": 11.04844053371379,
"formula_full": "Cs12 Rh36 C76 O76",
"formula_reduced": "Cs3Rh9(CO)19",
"formula_anonymous": "A3B9C19D19",
"energy": -1549.45345449,
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"band_gap": 1.2189,
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"total_magnetization": 5.4e-06,
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"updated_at": "2021-11-28T01:37:47.124000Z",
"spacegroup": 14
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 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C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"S",
"N",
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],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
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"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
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"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:46:03.182222Z",
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},
{
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]
}