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{
"id": "mp-1204395",
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"structure_string": "Na12 P8 H76 O64\n1.0\n6.173608 0.000000 0.000000\n0.000000 31.772809 0.000000\n-3.470214 0.000000 7.876908\nNa P H O\n12 8 76 64\ndirect\n0.237164 0.241459 0.379647 Na\n0.237164 0.258541 0.879647 Na\n0.762836 0.758541 0.620353 Na\n0.762836 0.741459 0.120353 Na\n0.510881 0.333661 0.332740 Na\n0.510881 0.166339 0.832740 Na\n0.489119 0.666339 0.667260 Na\n0.489119 0.833661 0.167260 Na\n0.197148 0.517314 0.907160 Na\n0.197148 0.982686 0.407160 Na\n0.802852 0.482686 0.092840 Na\n0.802852 0.017314 0.592840 Na\n0.984002 0.108751 0.098601 P\n0.984002 0.391249 0.598601 P\n0.015998 0.891249 0.901399 P\n0.015998 0.608751 0.401399 P\n0.777661 0.163864 0.283679 P\n0.777661 0.336136 0.783679 P\n0.222339 0.836136 0.716321 P\n0.222339 0.663864 0.216321 P\n0.370228 0.118756 0.155786 H\n0.370228 0.381244 0.655786 H\n0.629772 0.881244 0.844214 H\n0.629772 0.618756 0.344214 H\n0.351047 0.304566 0.625478 H\n0.351047 0.195434 0.125478 H\n0.648953 0.695434 0.374522 H\n0.648953 0.804566 0.874522 H\n0.083064 0.298633 0.578888 H\n0.083064 0.201367 0.078888 H\n0.916936 0.701367 0.421112 H\n0.916936 0.798633 0.921112 H\n0.553708 0.167110 0.502544 H\n0.553708 0.332890 0.002544 H\n0.446292 0.832890 0.497456 H\n0.446292 0.667110 0.997456 H\n0.291662 0.155726 0.467247 H\n0.291662 0.344274 0.967247 H\n0.708338 0.844274 0.532753 H\n0.708338 0.655726 0.032753 H\n0.045703 0.327099 0.328314 H\n0.045703 0.172901 0.828314 H\n0.954297 0.672901 0.671686 H\n0.954297 0.827099 0.171686 H\n0.004367 0.320490 0.139695 H\n0.004367 0.179510 0.639695 H\n0.995633 0.679510 0.860305 H\n0.995633 0.820490 0.360305 H\n0.731033 0.268462 0.559159 H\n0.731033 0.231538 0.059159 H\n0.268967 0.731538 0.440841 H\n0.268967 0.768462 0.940841 H\n0.724684 0.244591 0.392127 H\n0.724684 0.255409 0.892127 H\n0.275316 0.755409 0.607873 H\n0.275316 0.744591 0.107873 H\n0.253294 0.412763 0.261349 H\n0.253294 0.087237 0.761349 H\n0.746706 0.587237 0.738651 H\n0.746706 0.912763 0.238651 H\n0.531334 0.419240 0.382452 H\n0.531334 0.080760 0.882452 H\n0.468666 0.580760 0.617548 H\n0.468666 0.919240 0.117548 H\n0.812582 0.462225 0.736417 H\n0.812582 0.037775 0.236417 H\n0.187418 0.537775 0.263583 H\n0.187418 0.962225 0.763583 H\n0.634279 0.495062 0.753018 H\n0.634279 0.004938 0.253018 H\n0.365721 0.504938 0.246982 H\n0.365721 0.995062 0.746982 H\n0.094667 0.601505 0.730397 H\n0.094667 0.898495 0.230397 H\n0.905333 0.398495 0.269603 H\n0.905333 0.101505 0.769603 H\n0.114881 0.607205 0.914977 H\n0.114881 0.892795 0.414977 H\n0.885119 0.392795 0.085023 H\n0.885119 0.107205 0.585023 H\n0.624667 0.568086 0.105163 H\n0.624667 0.931914 0.605163 H\n0.375333 0.431914 0.894837 H\n0.375333 0.068086 0.394837 H\n0.586182 0.565230 0.911454 H\n0.586182 0.934770 0.411454 H\n0.413818 0.434770 0.088546 H\n0.413818 0.065230 0.588546 H\n0.770060 0.525222 0.387547 H\n0.770060 0.974778 0.887547 H\n0.229940 0.474778 0.612453 H\n0.229940 0.025222 0.112453 H\n0.776363 0.476585 0.434034 H\n0.776363 0.023415 0.934034 H\n0.223637 0.523415 0.565966 H\n0.223637 0.976585 0.065966 H\n0.914073 0.138816 0.949481 O\n0.914073 0.361184 0.449481 O\n0.085927 0.861184 0.050519 O\n0.085927 0.638816 0.550519 O\n0.836982 0.068920 0.069231 O\n0.836982 0.431080 0.569231 O\n0.163018 0.931080 0.930769 O\n0.163018 0.568920 0.430769 O\n0.255892 0.095624 0.164848 O\n0.255892 0.404376 0.664848 O\n0.744108 0.904376 0.835152 O\n0.744108 0.595624 0.335152 O\n0.982960 0.132933 0.264331 O\n0.982960 0.367067 0.764331 O\n0.017040 0.867067 0.735669 O\n0.017040 0.632933 0.235669 O\n0.854548 0.208949 0.271432 O\n0.854548 0.291051 0.771432 O\n0.145452 0.791051 0.728568 O\n0.145452 0.708949 0.228568 O\n0.539232 0.152569 0.138604 O\n0.539232 0.347431 0.638604 O\n0.460768 0.847431 0.861396 O\n0.460768 0.652569 0.361396 O\n0.791854 0.152288 0.460224 O\n0.791854 0.347712 0.960224 O\n0.208146 0.847712 0.539776 O\n0.208146 0.652288 0.039776 O\n0.229934 0.282623 0.613821 O\n0.229934 0.217377 0.113821 O\n0.770066 0.717377 0.386179 O\n0.770066 0.782623 0.886179 O\n0.418611 0.175138 0.532220 O\n0.418611 0.324862 0.032220 O\n0.581389 0.824862 0.467780 O\n0.581389 0.675138 0.967780 O\n0.107758 0.311416 0.256445 O\n0.107758 0.188584 0.756445 O\n0.892242 0.688584 0.743555 O\n0.892242 0.811416 0.243555 O\n0.638208 0.264201 0.435947 O\n0.638208 0.235799 0.935947 O\n0.361792 0.735799 0.564053 O\n0.361792 0.764201 0.064053 O\n0.418686 0.408080 0.272911 O\n0.418686 0.091920 0.772911 O\n0.581314 0.591920 0.727089 O\n0.581314 0.908080 0.227089 O\n0.798772 0.485014 0.810430 O\n0.798772 0.014986 0.310430 O\n0.201228 0.514986 0.189570 O\n0.201228 0.985014 0.689570 O\n0.058887 0.586874 0.818462 O\n0.058887 0.913126 0.318462 O\n0.941113 0.413126 0.181538 O\n0.941113 0.086874 0.681538 O\n0.592415 0.548476 0.011173 O\n0.592415 0.951524 0.511173 O\n0.407585 0.451524 0.988827 O\n0.407585 0.048476 0.488827 O\n0.711129 0.497515 0.341023 O\n0.711129 0.002485 0.841023 O\n0.288871 0.502485 0.658977 O\n0.288871 0.997515 0.158977 O\n",
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.7456084000368899,
"density_atomic": 0.10355463626259223,
"volume": 1545.0780937926768,
"volume_molar": 5.815423603757489,
"formula_full": "Na12 P8 H76 O64",
"formula_reduced": "Na3P2H19O16",
"formula_anonymous": "A2B3C16D19",
"energy": -897.88399391,
"energy_per_atom": -5.6117749619375,
"energy_above_hull": null,
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"energy_uncorrected": -853.91599391,
"band_gap": 4.7415,
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"total_magnetization": 0.1284466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.574000Z",
"spacegroup": 14
},
{
"id": "mp-1198893",
"created_at": "2022-09-04T14:41:08.322875Z",
"structure_string": "Cu4 H64 C24 S16 N24 O24\n1.0\n11.617736 0.000000 0.000000\n-1.344497 12.679804 0.000000\n-2.878838 -6.605640 12.420748\nCu H C S N O\n4 64 24 16 24 24\ndirect\n0.729099 0.284794 0.774316 Cu\n0.270901 0.715206 0.225684 Cu\n0.793387 0.217180 0.229944 Cu\n0.206613 0.782820 0.770056 Cu\n0.590652 0.153954 0.586148 H\n0.409348 0.846046 0.413852 H\n0.658005 0.279273 0.587319 H\n0.341995 0.720727 0.412681 H\n0.902607 0.283891 0.686019 H\n0.097393 0.716109 0.313981 H\n0.838139 0.142283 0.644898 H\n0.161861 0.857717 0.355102 H\n0.690192 0.353234 0.367923 H\n0.309808 0.646766 0.632077 H\n0.631077 0.206740 0.325966 H\n0.368923 0.793260 0.674034 H\n0.874312 0.262705 0.426997 H\n0.125688 0.737295 0.573003 H\n0.954802 0.360532 0.398143 H\n0.045198 0.639468 0.601857 H\n0.274210 0.504739 0.867504 H\n0.725790 0.495261 0.132496 H\n0.364017 0.414823 0.905361 H\n0.635983 0.585177 0.094639 H\n0.435591 0.552129 0.914266 H\n0.564409 0.447871 0.085734 H\n0.372294 0.322604 0.537717 H\n0.627706 0.677396 0.462283 H\n0.463186 0.227954 0.469561 H\n0.536814 0.772046 0.530439 H\n0.352258 0.170578 0.515983 H\n0.647742 0.829422 0.484017 H\n0.100494 0.125037 0.790016 H\n0.899506 0.874963 0.209984 H\n0.024328 0.104364 0.661037 H\n0.975672 0.895636 0.338963 H\n0.133726 0.239265 0.751734 H\n0.866274 0.760735 0.248266 H\n0.169577 0.381327 0.167626 H\n0.830423 0.618673 0.832374 H\n0.071676 0.462745 0.126730 H\n0.928324 0.537255 0.873270 H\n0.010582 0.322466 0.119095 H\n0.989418 0.677534 0.880905 H\n0.340453 0.141723 0.859198 H\n0.659547 0.858277 0.140802 H\n0.500174 0.200690 0.905393 H\n0.499826 0.799310 0.094607 H\n0.439947 0.055248 0.887526 H\n0.560053 0.944752 0.112474 H\n0.422829 0.373333 0.241040 H\n0.577171 0.626667 0.758960 H\n0.391950 0.252971 0.271713 H\n0.608050 0.747029 0.728287 H\n0.505102 0.384390 0.364945 H\n0.494898 0.615610 0.635055 H\n0.125471 0.148905 0.458153 H\n0.874529 0.851095 0.541847 H\n0.156769 0.308067 0.503058 H\n0.843231 0.691933 0.496942 H\n0.030462 0.238712 0.525130 H\n0.969538 0.761288 0.474870 H\n0.237357 0.977210 0.135004 H\n0.762643 0.022790 0.864996 H\n0.075909 0.941171 0.082474 H\n0.924091 0.058829 0.917526 H\n0.161561 0.079835 0.104801 H\n0.838439 0.920165 0.895199 H\n0.359605 0.474933 0.869452 C\n0.640395 0.525067 0.130548 C\n0.491863 0.354009 0.731803 C\n0.508137 0.645991 0.268197 C\n0.417805 0.250066 0.533445 C\n0.582195 0.749934 0.466555 C\n0.062677 0.170671 0.745674 C\n0.937323 0.829329 0.254326 C\n0.974601 0.284601 0.892768 C\n0.025399 0.715399 0.107232 C\n0.086101 0.373707 0.110893 C\n0.913899 0.626293 0.889107 C\n0.425782 0.145910 0.911516 C\n0.574218 0.854090 0.088484 C\n0.543246 0.216633 0.124845 C\n0.456754 0.783367 0.875155 C\n0.462619 0.322965 0.279558 C\n0.537381 0.677035 0.720442 C\n0.086132 0.226686 0.469462 C\n0.913868 0.773314 0.530538 C\n0.027567 0.142860 0.270936 C\n0.972433 0.857140 0.729064 C\n0.155548 0.013273 0.133449 C\n0.844452 0.986727 0.866551 C\n0.354612 0.397319 0.729517 S\n0.645388 0.602681 0.270483 S\n0.598063 0.392960 0.848107 S\n0.401937 0.607040 0.151893 S\n0.862396 0.346771 0.938099 S\n0.137604 0.653229 0.061901 S\n0.109298 0.296051 0.979747 S\n0.890702 0.703949 0.020253 S\n0.406604 0.212957 0.044992 S\n0.593396 0.787043 0.955008 S\n0.651517 0.154649 0.071380 S\n0.348483 0.845351 0.928620 S\n0.930769 0.120600 0.155071 S\n0.069231 0.879400 0.844929 S\n0.155090 0.082497 0.272325 S\n0.844910 0.917503 0.727675 S\n0.508406 0.288919 0.635177 N\n0.491594 0.711081 0.364823 N\n0.616026 0.246333 0.629126 N\n0.383974 0.753667 0.370874 N\n0.868295 0.226717 0.712646 N\n0.131705 0.773283 0.287354 N\n0.966432 0.223166 0.787468 N\n0.033568 0.776834 0.212532 N\n0.557923 0.011994 0.691452 N\n0.442077 0.988006 0.308548 N\n0.555568 0.271410 0.231044 N\n0.444432 0.728590 0.768956 N\n0.658671 0.267057 0.300337 N\n0.341329 0.732943 0.699663 N\n0.916652 0.271341 0.372604 N\n0.083348 0.728659 0.627396 N\n0.009064 0.206575 0.367035 N\n0.990936 0.793425 0.632965 N\n0.932004 0.505102 0.303056 N\n0.067996 0.494898 0.696944 N\n0.724636 0.512482 0.558518 N\n0.275364 0.487518 0.441482 N\n0.785267 0.072598 0.444079 N\n0.214733 0.927402 0.555921 N\n0.843059 0.417490 0.241527 O\n0.156941 0.582510 0.758473 O\n0.002141 0.505982 0.383046 O\n0.997859 0.494018 0.616954 O\n0.948677 0.592113 0.282333 O\n0.051323 0.407887 0.717667 O\n0.648469 0.096048 0.759554 O\n0.351531 0.903952 0.240446 O\n0.501122 0.015808 0.608669 O\n0.498878 0.984192 0.391331 O\n0.528022 0.925048 0.708741 O\n0.471978 0.074952 0.291259 O\n0.657567 0.427467 0.558932 O\n0.342433 0.572533 0.441068 O\n0.767832 0.610654 0.642170 O\n0.232168 0.389346 0.357830 O\n0.746551 0.497897 0.469784 O\n0.253449 0.502103 0.530216 O\n0.787970 0.185324 0.488319 O\n0.212030 0.814676 0.511681 O\n0.794933 0.021203 0.503211 O\n0.205067 0.978797 0.496789 O\n0.775099 0.015737 0.345190 O\n0.224901 0.984263 0.654810 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.6700023174454215,
"density_atomic": 0.08525950441334111,
"volume": 1829.7080316548224,
"volume_molar": 7.0633072540563315,
"formula_full": "Cu4 H64 C24 S16 N24 O24",
"formula_reduced": "CuH16C6S4(NO)6",
"formula_anonymous": "AB4C6D6E6F16",
"energy": -897.7269769400002,
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"energy_uncorrected": -864.52697694,
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"updated_at": "2021-11-28T01:35:08.750000Z",
"spacegroup": 2
},
{
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"id": "mp-652407",
"created_at": "2022-09-04T14:40:14.758111Z",
"structure_string": "Ru12 C48 O48\n1.0\n15.054979 0.000000 0.000000\n0.000000 8.231489 0.000000\n0.000000 5.405008 14.477129\nRu C O\n12 48 48\ndirect\n0.525351 0.781182 0.778353 Ru\n0.080736 0.642876 0.159681 Ru\n0.974649 0.781182 0.278353 Ru\n0.025351 0.218818 0.721647 Ru\n0.419264 0.642876 0.659681 Ru\n0.831541 0.234341 0.704363 Ru\n0.580736 0.357124 0.340319 Ru\n0.919264 0.357124 0.840319 Ru\n0.474649 0.218818 0.221647 Ru\n0.668459 0.234341 0.204363 Ru\n0.168459 0.765659 0.295637 Ru\n0.331541 0.765659 0.795637 Ru\n0.158088 0.530238 0.384591 C\n0.182022 0.857126 0.393954 C\n0.513253 0.010967 0.685019 C\n0.049423 0.118591 0.628407 C\n0.980263 0.599629 0.093984 C\n0.986747 0.010967 0.185019 C\n0.825067 0.002354 0.797418 C\n0.214500 0.716135 0.764995 C\n0.860693 0.749264 0.232047 C\n0.470198 0.451960 0.130001 C\n0.317978 0.857126 0.893954 C\n0.927945 0.587828 0.745917 C\n0.658088 0.469762 0.115409 C\n0.595710 0.123731 0.428936 C\n0.950577 0.881409 0.371593 C\n0.785500 0.283865 0.235005 C\n0.139307 0.250736 0.767953 C\n0.360693 0.250736 0.267953 C\n0.013253 0.989033 0.814981 C\n0.674933 0.002354 0.297418 C\n0.519737 0.599629 0.593984 C\n0.970198 0.548040 0.369999 C\n0.529802 0.548040 0.869999 C\n0.817978 0.142874 0.606046 C\n0.681839 0.431056 0.392261 C\n0.572055 0.587828 0.245917 C\n0.549423 0.881409 0.871593 C\n0.181839 0.568944 0.107739 C\n0.480263 0.400371 0.406016 C\n0.285500 0.716135 0.264995 C\n0.841912 0.469762 0.615409 C\n0.325067 0.997646 0.702582 C\n0.904290 0.123731 0.928936 C\n0.486747 0.989033 0.314981 C\n0.427945 0.412172 0.754083 C\n0.174933 0.997646 0.202582 C\n0.095710 0.876269 0.071064 C\n0.072055 0.412172 0.254083 C\n0.639307 0.749264 0.732047 C\n0.714500 0.283865 0.735005 C\n0.029802 0.451960 0.630001 C\n0.318161 0.568944 0.607739 C\n0.404290 0.876269 0.571064 C\n0.682022 0.142874 0.106046 C\n0.019737 0.400371 0.906016 C\n0.450577 0.118591 0.128407 C\n0.341912 0.530238 0.884591 C\n0.818161 0.431056 0.892261 C\n0.812041 0.863656 0.849372 O\n0.984897 0.151543 0.131901 O\n0.568121 0.731679 0.197695 O\n0.312041 0.136344 0.650628 O\n0.434332 0.052894 0.075265 O\n0.755823 0.473162 0.923233 O\n0.894168 0.993604 0.989719 O\n0.565668 0.947106 0.924735 O\n0.419674 0.428318 0.445197 O\n0.515103 0.151543 0.631901 O\n0.355992 0.687541 0.243513 O\n0.244177 0.526838 0.076767 O\n0.580326 0.571682 0.554803 O\n0.162844 0.393533 0.440231 O\n0.791851 0.727207 0.204025 O\n0.744177 0.473162 0.423233 O\n0.193491 0.910930 0.453036 O\n0.208149 0.272793 0.795975 O\n0.015103 0.848457 0.868099 O\n0.693491 0.089070 0.046964 O\n0.187959 0.136344 0.150628 O\n0.068121 0.268321 0.302305 O\n0.662844 0.606467 0.059769 O\n0.605832 0.993604 0.489719 O\n0.306509 0.910930 0.953036 O\n0.458445 0.585109 0.072557 O\n0.934332 0.947106 0.424735 O\n0.837156 0.606467 0.559769 O\n0.708149 0.727207 0.704025 O\n0.291851 0.272793 0.295975 O\n0.958445 0.414891 0.427443 O\n0.687959 0.863656 0.349372 O\n0.144008 0.687541 0.743513 O\n0.931879 0.731679 0.697695 O\n0.431879 0.268321 0.802305 O\n0.484897 0.848457 0.368099 O\n0.855992 0.312459 0.256487 O\n0.337156 0.393533 0.940231 O\n0.255823 0.526838 0.576767 O\n0.919674 0.571682 0.054803 O\n0.806509 0.089070 0.546964 O\n0.080326 0.428318 0.945197 O\n0.041555 0.585109 0.572557 O\n0.065668 0.052894 0.575265 O\n0.105832 0.006396 0.010281 O\n0.644008 0.312459 0.756487 O\n0.394168 0.006396 0.510281 O\n0.541555 0.414891 0.927443 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ru",
"C",
"O"
],
"chemical_system": "C-O-Ru",
"density": 2.3669767241628934,
"density_atomic": 0.06019809597340509,
"volume": 1794.076677237654,
"volume_molar": 10.003872485702075,
"formula_full": "Ru12 C48 O48",
"formula_reduced": "Ru(CO)4",
"formula_anonymous": "AB4C4",
"energy": -895.2924004800001,
"energy_per_atom": -8.28974444888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.31640048,
"band_gap": 2.5866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1618791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.602000Z",
"spacegroup": 14
}
]
}