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{
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"results": [
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
"nsites": 68,
"nelements": 7,
"elements": [
"Li",
"Be",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.5178787625642614,
"density_atomic": 0.1094121730725346,
"volume": 621.5030566564062,
"volume_molar": 5.504086602875197,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"energy": -361.25025887,
"energy_per_atom": -5.3125038069117645,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -349.66625887,
"band_gap": 6.277200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
},
{
"id": "mp-738718",
"created_at": "2022-09-04T14:43:59.512391Z",
"structure_string": "Na10 P6 H96 C8 N2 O54 F6\n1.0\n6.487134 0.000000 0.000000\n0.451981 13.568670 0.000000\n0.374727 0.191825 19.630051\nNa P H C N O F\n10 6 96 8 2 54 6\ndirect\n0.998019 0.441527 0.422777 Na\n0.001981 0.558473 0.577223 Na\n0.246429 0.250626 0.367261 Na\n0.753571 0.749374 0.632739 Na\n0.983647 0.935678 0.574704 Na\n0.016353 0.064322 0.425296 Na\n0.917061 0.807860 0.958839 Na\n0.082939 0.192140 0.041161 Na\n0.645481 0.319582 0.055938 Na\n0.354519 0.680418 0.944062 Na\n0.622557 0.755054 0.401148 P\n0.377443 0.244946 0.598852 P\n0.646780 0.468865 0.194400 P\n0.353220 0.531135 0.805600 P\n0.379914 0.965212 0.807492 P\n0.620086 0.034788 0.192508 P\n0.618836 0.471442 0.340281 H\n0.381164 0.528558 0.659719 H\n0.612702 0.553199 0.398585 H\n0.387298 0.446801 0.601415 H\n0.023140 0.409670 0.272228 H\n0.976860 0.590330 0.727772 H\n0.254562 0.423717 0.291025 H\n0.745438 0.576283 0.708975 H\n0.283552 0.908645 0.951639 H\n0.716448 0.091355 0.048361 H\n0.214240 0.917367 0.028481 H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 H\n0.531975 0.846661 0.026867 H\n0.468025 0.153339 0.973133 H\n0.695380 0.890582 0.074849 H\n0.304620 0.109418 0.925151 H\n0.928030 0.396727 0.963986 H\n0.071970 0.603273 0.036014 H\n0.046371 0.400491 0.031837 H\n0.953629 0.599509 0.968163 H\n0.153503 0.807089 0.827283 H\n0.846497 0.192911 0.172717 H\n0.107110 0.694280 0.839552 H\n0.892890 0.305720 0.160448 H\n0.454197 0.430808 0.933716 H\n0.545803 0.569192 0.066284 H\n0.357841 0.327228 0.950281 H\n0.642159 0.672772 0.049719 H\n0.307482 0.297468 0.139230 H\n0.692518 0.702532 0.860770 H\n0.381846 0.186151 0.141601 H\n0.618154 0.813849 0.858399 H\n0.366487 0.042237 0.605984 H\n0.633513 0.957763 0.394016 H\n0.308547 0.962384 0.663237 H\n0.691453 0.037616 0.336763 H\n0.012133 0.851485 0.439765 H\n0.987867 0.148515 0.560235 H\n0.248236 0.878369 0.447542 H\n0.751764 0.121631 0.552458 H\n0.321727 0.831483 0.147686 H\n0.678273 0.168517 0.852314 H\n0.461192 0.757922 0.207817 H\n0.538808 0.242078 0.792183 H\n0.327276 0.700347 0.141199 H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 O\n0.415025 0.745063 0.679813 O\n0.865262 0.984116 0.916070 O\n0.134738 0.015884 0.083930 O\n0.672423 0.834088 0.045032 O\n0.327577 0.165912 0.954968 O\n0.971524 0.354549 0.003138 O\n0.028476 0.645451 0.996862 O\n0.120731 0.757973 0.863118 O\n0.879269 0.242027 0.136882 O\n0.465887 0.371551 0.963135 O\n0.534113 0.628449 0.036865 O\n0.361707 0.244286 0.110599 O\n0.638293 0.755714 0.889401 O\n0.307403 0.975319 0.614335 O\n0.692597 0.024681 0.385665 O\n0.104606 0.899289 0.460532 O\n0.895394 0.100711 0.539468 O\n0.598724 0.749126 0.318679 F\n0.401276 0.250874 0.681321 F\n0.660439 0.586842 0.203669 F\n0.339561 0.413158 0.796331 F\n0.390686 0.067737 0.765253 F\n0.609314 0.932263 0.234747 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
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"volume": 1374.0243001023814,
"volume_molar": 8.994095372692417,
"formula_full": "K8 U4 H16 C16 S4 N4 O40",
"formula_reduced": "K2UH4C4SNO10",
"formula_anonymous": "ABCD2E4F4G10",
"energy": -664.2128482300001,
"energy_per_atom": -7.219704872065218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.27684823,
"band_gap": 1.6629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.124000Z",
"spacegroup": 14
}
]
}