HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=33",
"results": [
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-1214612",
"created_at": "2022-09-04T14:47:17.752001Z",
"structure_string": "Ba10 Mg2 Mn2 V8 Cl12 O28\n1.0\n5.819396 0.000000 0.000000\n0.000000 13.546752 0.000000\n0.000000 6.407882 14.685509\nBa Mg Mn V Cl O\n10 2 2 8 12 28\ndirect\n0.748517 0.771124 0.021952 Ba\n0.251483 0.228876 0.978048 Ba\n0.748517 0.228876 0.478048 Ba\n0.251483 0.771124 0.521952 Ba\n0.746003 0.500000 0.750000 Ba\n0.253997 0.500000 0.250000 Ba\n0.252355 0.764003 0.794418 Ba\n0.747645 0.235997 0.205582 Ba\n0.252355 0.235997 0.705582 Ba\n0.747645 0.764003 0.294418 Ba\n0.750100 0.000000 0.750000 Mg\n0.249900 0.000000 0.250000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.749269 0.794819 0.651417 V\n0.250731 0.205181 0.348583 V\n0.749269 0.205181 0.848583 V\n0.250731 0.794819 0.151417 V\n0.247750 0.950739 0.905038 V\n0.752250 0.049261 0.094962 V\n0.247750 0.049261 0.594962 V\n0.752250 0.950739 0.405038 V\n0.756470 0.648404 0.513346 Cl\n0.243530 0.351596 0.486654 Cl\n0.756470 0.351596 0.986654 Cl\n0.243530 0.648404 0.013346 Cl\n0.768352 0.501888 0.136491 Cl\n0.231648 0.498112 0.863509 Cl\n0.768352 0.498112 0.363509 Cl\n0.231648 0.501888 0.636491 Cl\n0.755534 0.645060 0.888226 Cl\n0.244466 0.354940 0.111774 Cl\n0.755534 0.354940 0.611774 Cl\n0.244466 0.645060 0.388226 Cl\n0.748278 0.875919 0.528206 O\n0.251722 0.124081 0.471794 O\n0.748278 0.124081 0.971794 O\n0.251722 0.875919 0.028206 O\n0.516089 0.709350 0.678075 O\n0.483911 0.290650 0.321925 O\n0.516089 0.290650 0.821925 O\n0.483911 0.709350 0.178075 O\n0.994514 0.915829 0.359319 O\n0.005486 0.084171 0.640681 O\n0.994514 0.084171 0.140681 O\n0.005486 0.915829 0.859319 O\n0.746735 0.869373 0.716146 O\n0.253265 0.130627 0.283854 O\n0.746735 0.130627 0.783854 O\n0.253265 0.869373 0.216146 O\n0.984654 0.711520 0.677461 O\n0.015346 0.288480 0.322539 O\n0.984654 0.288480 0.822539 O\n0.015346 0.711520 0.177461 O\n0.487986 0.914547 0.858717 O\n0.512014 0.085453 0.141283 O\n0.487986 0.085453 0.641283 O\n0.512014 0.914547 0.358717 O\n0.750131 0.915795 0.118342 O\n0.249869 0.084205 0.881658 O\n0.750131 0.084205 0.381658 O\n0.249869 0.915795 0.618342 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Mn",
"V",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Mg-Mn-O-V",
"density": 4.034331126692935,
"density_atomic": 0.05355371391663694,
"volume": 1157.716159452746,
"volume_molar": 11.245047858630713,
"formula_full": "Ba10 Mg2 Mn2 V8 Cl12 O28",
"formula_reduced": "Ba5MgMnV4(Cl3O7)2",
"formula_anonymous": "ABC4D5E6F14",
"energy": -446.40784456,
"energy_per_atom": -7.2001265251612905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.86784456,
"band_gap": 2.6163,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9955894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.328000Z",
"spacegroup": 13
},
{
"id": "mp-1199714",
"created_at": "2022-09-04T14:40:52.995465Z",
"structure_string": "Hg2 P10 H54 C22 O12 F12\n1.0\n8.941480 0.000000 0.000000\n-3.102552 10.063410 0.000000\n-2.922713 -2.852529 16.287803\nHg P H C O F\n2 10 54 22 12 12\ndirect\n0.552573 0.671523 0.270045 Hg\n0.447427 0.328477 0.729955 Hg\n0.372148 0.732671 0.353020 P\n0.627852 0.267329 0.646980 P\n0.722520 0.838443 0.199457 P\n0.277480 0.161557 0.800543 P\n0.524906 0.425016 0.226578 P\n0.475094 0.574984 0.773422 P\n0.886809 0.778283 0.455455 P\n0.113191 0.221717 0.544545 P\n0.191750 0.684025 0.077329 P\n0.808250 0.315975 0.922671 P\n0.353518 0.920948 0.287592 H\n0.646482 0.079052 0.712408 H\n0.280950 0.922305 0.381449 H\n0.719050 0.077695 0.618551 H\n0.493587 0.973048 0.384982 H\n0.506413 0.026952 0.615018 H\n0.404913 0.619256 0.469709 H\n0.595087 0.380744 0.530291 H\n0.525771 0.793506 0.491553 H\n0.474229 0.206494 0.508447 H\n0.311471 0.746964 0.485204 H\n0.688529 0.253036 0.514796 H\n0.155236 0.521721 0.313379 H\n0.844764 0.478279 0.686621 H\n0.090382 0.659852 0.348625 H\n0.909618 0.340148 0.651375 H\n0.130904 0.639398 0.247184 H\n0.869096 0.360602 0.752816 H\n0.554326 0.747717 0.064398 H\n0.445674 0.252283 0.935602 H\n0.748598 0.858660 0.061284 H\n0.251402 0.141340 0.938716 H\n0.726685 0.690493 0.079788 H\n0.273315 0.309507 0.920212 H\n0.553780 0.977976 0.184860 H\n0.446220 0.022024 0.815140 H\n0.725030 0.052443 0.269570 H\n0.274970 0.947557 0.730430 H\n0.748721 0.058996 0.166019 H\n0.251279 0.941004 0.833981 H\n0.974807 0.925538 0.300370 H\n0.025193 0.074462 0.699630 H\n0.976087 0.796964 0.220560 H\n0.023913 0.203036 0.779440 H\n0.993447 0.963016 0.200091 H\n0.006553 0.036984 0.799909 H\n0.798002 0.458273 0.209678 H\n0.201998 0.541727 0.790322 H\n0.662582 0.293176 0.163149 H\n0.337418 0.706824 0.836851 H\n0.663464 0.434097 0.113393 H\n0.336536 0.565903 0.886607 H\n0.655790 0.391772 0.357999 H\n0.344210 0.608228 0.642001 H\n0.442331 0.324023 0.341997 H\n0.557669 0.675977 0.658003 H\n0.549232 0.235188 0.289201 H\n0.450768 0.764812 0.710799 H\n0.233749 0.320464 0.181911 H\n0.766251 0.679536 0.818089 H\n0.326955 0.355165 0.097877 H\n0.673045 0.644835 0.902123 H\n0.342305 0.215165 0.146276 H\n0.657695 0.784835 0.853724 H\n0.896327 0.710342 0.555650 C\n0.103673 0.289658 0.444350 C\n0.186180 0.824545 0.016313 C\n0.813820 0.175455 0.983687 C\n0.374932 0.905231 0.351376 C\n0.625068 0.094769 0.648624 C\n0.407769 0.721364 0.461082 C\n0.592231 0.278636 0.538918 C\n0.166198 0.627746 0.311097 C\n0.833802 0.372254 0.688903 C\n0.683703 0.777147 0.090176 C\n0.316297 0.222853 0.909824 C\n0.683310 0.998627 0.205943 C\n0.316690 0.001373 0.794057 C\n0.938159 0.885444 0.234317 C\n0.061841 0.114556 0.765683 C\n0.677117 0.401366 0.173172 C\n0.322883 0.598634 0.826828 C\n0.544873 0.335556 0.312631 C\n0.455127 0.664444 0.687369 C\n0.338807 0.319141 0.156677 C\n0.661193 0.680859 0.843323 C\n0.798903 0.654771 0.388184 O\n0.201097 0.345229 0.611816 O\n0.785835 0.871423 0.460016 O\n0.214165 0.128577 0.539984 O\n0.060182 0.843203 0.451530 O\n0.939818 0.156797 0.548470 O\n0.321448 0.754426 0.154961 O\n0.678552 0.245574 0.845039 O\n0.243153 0.584870 0.024753 O\n0.756847 0.415130 0.975247 O\n0.026985 0.634497 0.096919 O\n0.973015 0.365503 0.903081 O\n0.745543 0.641206 0.566489 F\n0.254457 0.358794 0.433511 F\n0.982163 0.622092 0.560414 F\n0.017837 0.377908 0.439586 F\n0.965162 0.809928 0.623551 F\n0.034838 0.190072 0.376449 F\n0.333115 0.886994 0.999339 F\n0.666885 0.113006 0.000661 F\n0.144571 0.924953 0.057722 F\n0.855429 0.075047 0.942278 F\n0.079170 0.781206 0.941928 F\n0.920830 0.218794 0.058072 F\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Hg",
"P",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-P",
"density": 1.6423542429204059,
"density_atomic": 0.07641892750911884,
"volume": 1465.6054939613668,
"volume_molar": 7.880430877914894,
"formula_full": "Hg2 P10 H54 C22 O12 F12",
"formula_reduced": "HgP5H27C11(OF)6",
"formula_anonymous": "AB5C6D6E11F27",
"energy": -602.97529848,
"energy_per_atom": -5.383708022142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -589.18729848,
"band_gap": 0.1373000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.721000Z",
"spacegroup": 2
},
{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0878174021541787,
"density_atomic": 0.09738039748887109,
"volume": 554.5263871629942,
"volume_molar": 6.1841406641292735,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.04156932,
"energy_per_atom": -7.352621654074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.32756932,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9999117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.256000Z",
"spacegroup": 2
},
{
"id": "mp-1233986",
"created_at": "2022-09-04T14:40:53.985975Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n6.256677 -0.645594 -1.725889\n-2.452483 7.310532 0.314114\n0.248429 0.331713 5.399587\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Ca\n0.182594 0.653202 0.170541 Al\n0.817406 0.346798 0.829459 Al\n0.154490 0.601899 0.706406 H\n0.845510 0.398101 0.293594 H\n0.255171 0.938338 0.930519 H\n0.744829 0.061662 0.069481 H\n0.804130 0.894734 0.657767 Pb\n0.195871 0.105266 0.342233 Pb\n0.134144 0.515515 0.854646 O\n0.865856 0.484485 0.145354 O\n0.121000 0.855951 0.998752 O\n0.879000 0.144049 0.001248 O\n0.218314 0.756177 0.471984 F\n0.781686 0.243823 0.528017 F\n0.276201 0.468896 0.329540 F\n0.723799 0.531104 0.670460 F\n0.493943 0.778370 0.151511 F\n0.506057 0.221630 0.848489 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.732630264775348,
"density_atomic": 0.07842743610134154,
"volume": 242.26215906699767,
"volume_molar": 7.678614856436686,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -109.55979961,
"energy_per_atom": -5.766305242631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.03979961,
"band_gap": 1.1089000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.627000Z",
"spacegroup": 2
},
{
"id": "mp-557236",
"created_at": "2022-09-04T14:40:54.048303Z",
"structure_string": "Te8 As8 Se32 S4 O8 F48\n1.0\n8.829294 0.000000 0.000000\n0.000000 7.484480 0.000000\n0.000000 1.017741 36.829252\nTe As Se S O F\n8 8 32 4 8 48\ndirect\n0.461589 0.152534 0.685598 Te\n0.961589 0.847466 0.814402 Te\n0.038411 0.152534 0.185598 Te\n0.329377 0.303600 0.072561 Te\n0.170623 0.303600 0.572561 Te\n0.829377 0.696400 0.427439 Te\n0.670623 0.696400 0.927439 Te\n0.538411 0.847466 0.314402 Te\n0.121243 0.223720 0.454358 As\n0.878757 0.776280 0.545642 As\n0.256851 0.395292 0.292587 As\n0.743149 0.604708 0.707413 As\n0.756851 0.604708 0.207413 As\n0.243149 0.395292 0.792587 As\n0.378757 0.223720 0.954358 As\n0.621243 0.776280 0.045642 As\n0.753208 0.078948 0.298307 Se\n0.034737 0.102218 0.703816 Se\n0.057414 0.662147 0.382877 Se\n0.227454 0.991840 0.097821 Se\n0.942586 0.337853 0.617123 Se\n0.442586 0.662147 0.882877 Se\n0.786834 0.572218 0.831806 Se\n0.253208 0.921052 0.201693 Se\n0.465263 0.102218 0.203816 Se\n0.633523 0.509658 0.390317 Se\n0.417361 0.939439 0.853796 Se\n0.011451 0.938188 0.881237 Se\n0.965263 0.897782 0.296184 Se\n0.713166 0.572218 0.331806 Se\n0.488549 0.938188 0.381237 Se\n0.511451 0.061812 0.618763 Se\n0.272546 0.991840 0.597821 Se\n0.727454 0.008160 0.402179 Se\n0.746792 0.078948 0.798307 Se\n0.286834 0.427782 0.668194 Se\n0.133523 0.490342 0.109683 Se\n0.557414 0.337853 0.117123 Se\n0.534737 0.897782 0.796184 Se\n0.582639 0.060561 0.146204 Se\n0.246792 0.921052 0.701693 Se\n0.213166 0.427782 0.168194 Se\n0.866477 0.509658 0.890317 Se\n0.772546 0.008160 0.902179 Se\n0.366477 0.490342 0.609683 Se\n0.917361 0.060561 0.646204 Se\n0.988549 0.061812 0.118763 Se\n0.082639 0.939439 0.353796 Se\n0.352253 0.729806 0.491846 S\n0.647747 0.270194 0.508154 S\n0.852253 0.270194 0.008154 S\n0.147747 0.729806 0.991846 S\n0.615347 0.359758 0.473552 O\n0.022203 0.755877 0.966783 O\n0.115347 0.640242 0.026448 O\n0.522203 0.244123 0.533217 O\n0.384653 0.640242 0.526448 O\n0.477797 0.755877 0.466783 O\n0.977797 0.244123 0.033217 O\n0.884653 0.359758 0.973552 O\n0.932011 0.553935 0.228345 F\n0.327962 0.177945 0.304979 F\n0.067989 0.446065 0.771655 F\n0.738202 0.808020 0.579105 F\n0.761798 0.808020 0.079105 F\n0.261798 0.191980 0.420895 F\n0.521093 0.255796 0.987218 F\n0.189094 0.308867 0.250767 F\n0.672038 0.822055 0.695021 F\n0.189579 0.611519 0.280054 F\n0.194154 0.440081 0.462417 F\n0.502643 0.320383 0.920403 F\n0.675726 0.520308 0.665620 F\n0.081599 0.340511 0.313392 F\n0.543948 0.990722 0.055440 F\n0.021093 0.744204 0.512782 F\n0.310421 0.611519 0.780054 F\n0.810421 0.388481 0.719946 F\n0.305846 0.440081 0.962417 F\n0.689094 0.691133 0.249233 F\n0.497357 0.679617 0.079597 F\n0.567989 0.553935 0.728345 F\n0.978907 0.255796 0.487218 F\n0.175726 0.479692 0.834380 F\n0.810906 0.691133 0.749233 F\n0.259462 0.127233 0.988165 F\n0.740538 0.872767 0.011835 F\n0.694154 0.559919 0.037583 F\n0.918401 0.659489 0.686608 F\n0.310906 0.308867 0.750767 F\n0.956052 0.990722 0.555440 F\n0.997357 0.320383 0.420403 F\n0.581599 0.659489 0.186608 F\n0.240538 0.127233 0.488165 F\n0.238202 0.191980 0.920895 F\n0.172038 0.177945 0.804979 F\n0.324274 0.479692 0.334380 F\n0.478907 0.744204 0.012782 F\n0.805846 0.559919 0.537583 F\n0.827962 0.822055 0.195021 F\n0.418401 0.340511 0.813392 F\n0.002643 0.679617 0.579597 F\n0.759462 0.872767 0.511835 F\n0.456052 0.009278 0.944560 F\n0.043948 0.009278 0.444560 F\n0.432011 0.446065 0.271655 F\n0.689579 0.388481 0.219946 F\n0.824274 0.520308 0.165620 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Te",
"As",
"Se",
"S",
"O",
"F"
],
"chemical_system": "As-F-O-S-Se-Te",
"density": 3.6264165470734024,
"density_atomic": 0.04437549867531756,
"volume": 2433.77546673231,
"volume_molar": 13.570868924904325,
"formula_full": "Te8 As8 Se32 S4 O8 F48",
"formula_reduced": "Te2As2Se8S(OF6)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -501.17592967,
"energy_per_atom": -4.640517867314815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.39992967,
"band_gap": 1.1774,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0907758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.392000Z",
"spacegroup": 14
},
{
"id": "mp-1233136",
"created_at": "2022-09-04T14:48:29.863516Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.730403 -0.036564 -0.051853\n4.364710 -7.603456 -0.002123\n4.386316 -2.536294 -7.156354\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.132818 0.621607 0.624131 Mg\n0.767813 0.744678 0.743356 Fe\n0.412904 0.862039 0.863057 Fe\n0.953551 0.349333 0.348270 Fe\n0.016723 0.997565 0.992018 Co\n0.530564 0.490501 0.489008 Co\n0.572272 0.142214 0.142807 Sb\n0.260151 0.250343 0.543392 P\n0.260455 0.945501 0.251030 P\n0.261579 0.542479 0.946391 P\n0.757834 0.446766 0.048796 P\n0.758973 0.049158 0.745988 P\n0.759019 0.746586 0.445606 P\n0.086773 0.086576 0.330937 O\n0.086558 0.495814 0.086449 O\n0.087170 0.329814 0.496097 O\n0.233562 0.086862 0.738727 O\n0.443611 0.159332 0.394644 O\n0.311807 0.388666 0.552861 O\n0.236303 0.939891 0.087106 O\n0.311239 0.746430 0.389633 O\n0.587354 0.611115 0.991359 O\n0.314283 0.551134 0.746444 O\n0.773785 0.252211 0.056434 O\n0.587558 0.991752 0.809885 O\n0.443630 0.002129 0.160705 O\n0.236402 0.736318 0.941113 O\n0.734740 0.424049 0.241919 O\n0.442471 0.393170 0.004565 O\n0.737966 0.241264 0.598030 O\n0.773812 0.058064 0.916958 O\n0.736553 0.598969 0.423074 O\n0.587450 0.810639 0.610888 O\n0.775164 0.917695 0.250457 O\n0.933626 0.696590 0.487347 O\n0.933320 0.489064 0.881753 O\n0.933647 0.881808 0.696890 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.5174029000108287,
"density_atomic": 0.07827316344600799,
"volume": 472.7035215016219,
"volume_molar": 7.693749038460685,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.56940165,
"energy_per_atom": -7.582956801351351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.03740165,
"band_gap": 0.4855999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.517000Z",
"spacegroup": 146
},
{
"id": "mp-773757",
"created_at": "2022-09-04T14:47:17.792018Z",
"structure_string": "Na2 Li5 Ti3 Fe1 P6 O24\n1.0\n4.304817 2.502572 7.507858\n-4.316064 2.509640 7.511477\n0.000247 -4.957315 7.491926\nNa Li Ti Fe P O\n2 5 3 1 6 24\ndirect\n0.021541 0.991510 0.973528 Na\n0.493215 0.504854 0.499276 Na\n0.343722 0.712947 0.102835 Li\n0.111720 0.343230 0.706653 Li\n0.898355 0.653196 0.283724 Li\n0.651405 0.285671 0.899403 Li\n0.711393 0.106492 0.340878 Li\n0.145991 0.145306 0.150218 Ti\n0.634562 0.661974 0.653064 Ti\n0.853349 0.855813 0.849065 Ti\n0.344804 0.344494 0.347540 Fe\n0.039493 0.754854 0.454227 P\n0.548814 0.955608 0.244313 P\n0.239109 0.548729 0.959490 P\n0.751487 0.457464 0.039741 P\n0.456374 0.040310 0.758017 P\n0.953998 0.250330 0.547186 P\n0.995347 0.823368 0.600624 O\n0.124728 0.881587 0.247068 O\n0.109291 0.746283 0.871365 O\n0.394738 0.991647 0.190262 O\n0.464228 0.843793 0.798785 O\n0.185106 0.551439 0.489279 O\n0.525842 0.806193 0.446226 O\n0.211289 0.555458 0.143986 O\n0.189009 0.388914 0.001514 O\n0.753933 0.869828 0.114677 O\n0.132745 0.237879 0.545541 O\n0.447642 0.513061 0.818964 O\n0.546791 0.489165 0.184403 O\n0.851587 0.777309 0.458841 O\n0.249146 0.131339 0.879029 O\n0.814801 0.606492 0.998257 O\n0.771715 0.462181 0.852039 O\n0.493280 0.175718 0.550279 O\n0.805543 0.456142 0.515640 O\n0.549125 0.142201 0.216768 O\n0.601880 0.008693 0.821421 O\n0.879290 0.251205 0.124189 O\n0.864996 0.123735 0.752106 O\n0.990615 0.192288 0.395482 O\n",
"nsites": 41,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9233556459037655,
"density_atomic": 0.0849216812675498,
"volume": 482.7977895400769,
"volume_molar": 7.0914054810419485,
"formula_full": "Na2 Li5 Ti3 Fe1 P6 O24",
"formula_reduced": "Na2Li5Ti3Fe(PO4)6",
"formula_anonymous": "AB2C3D5E6F24",
"energy": -308.55940395000005,
"energy_per_atom": -7.525839120731709,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.81540395,
"band_gap": 0.0974000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.958000Z",
"spacegroup": 1
},
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Re",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Re-S",
"density": 2.180506455652918,
"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
"energy_per_atom": -6.124524807249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.21699229,
"band_gap": 0.6018999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.432000Z",
"spacegroup": 29
},
{
"id": "mp-1233864",
"created_at": "2022-09-04T14:39:05.133198Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 6.068111656489792,
"density_atomic": 0.07773669075813215,
"volume": 270.1427060400453,
"volume_molar": 7.746844766954548,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6714932,
"energy_per_atom": -7.55578539047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.9154932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0028105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.019000Z",
"spacegroup": 1
},
{
"id": "mp-1200739",
"created_at": "2022-09-04T14:40:54.512174Z",
"structure_string": "H16 Au2 C4 S4 N8 Cl2\n1.0\n8.000686 4.565124 0.000000\n-8.000686 4.565124 0.000000\n0.000000 2.577751 7.174980\nH Au C S N Cl\n16 2 4 4 8 2\ndirect\n0.676828 0.522310 0.953067 H\n0.477690 0.323172 0.546933 H\n0.323172 0.477690 0.046933 H\n0.522310 0.676828 0.453067 H\n0.707957 0.685313 0.764260 H\n0.314687 0.292043 0.735740 H\n0.292043 0.314687 0.235740 H\n0.685313 0.707957 0.264260 H\n0.839559 0.401220 0.925733 H\n0.598780 0.160441 0.574267 H\n0.160441 0.598780 0.074267 H\n0.401220 0.839559 0.425733 H\n0.041398 0.516763 0.748348 H\n0.483237 0.958602 0.751652 H\n0.958602 0.483237 0.251652 H\n0.516763 0.041398 0.248348 H\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.888721 0.615358 0.728885 C\n0.384642 0.111279 0.771115 C\n0.111279 0.384642 0.271115 C\n0.615358 0.888721 0.228885 C\n0.035276 0.768501 0.516741 S\n0.231499 0.964724 0.983259 S\n0.964724 0.231499 0.483259 S\n0.768501 0.035276 0.016741 S\n0.745235 0.605685 0.819228 N\n0.394315 0.254765 0.680772 N\n0.254765 0.394315 0.180772 N\n0.605685 0.745235 0.319228 N\n0.921534 0.496780 0.801698 N\n0.503220 0.078466 0.698302 N\n0.078466 0.503220 0.198302 N\n0.496780 0.921534 0.301698 N\n0.371964 0.628036 0.750000 Cl\n0.628036 0.371964 0.250000 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N-S",
"density": 2.437401536362766,
"density_atomic": 0.06868659784021279,
"volume": 524.1197137722213,
"volume_molar": 8.767563031742299,
"formula_full": "H16 Au2 C4 S4 N8 Cl2",
"formula_reduced": "H8AuC2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -200.90830522,
"energy_per_atom": -5.580786256111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.78030522,
"band_gap": 3.3228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.910000Z",
"spacegroup": 15
},
{
"id": "mp-707938",
"created_at": "2022-09-04T14:48:25.623003Z",
"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 0.662164 0.434657 H\n0.070249 0.449507 0.420418 H\n0.429751 0.449507 0.920418 H\n0.929751 0.550493 0.579582 H\n0.570249 0.550493 0.079582 H\n0.017419 0.647002 0.304891 H\n0.482581 0.647002 0.804891 H\n0.982581 0.352998 0.695109 H\n0.517419 0.352998 0.195109 H\n0.985608 0.180525 0.546901 H\n0.514392 0.180525 0.046901 H\n0.014392 0.819475 0.453099 H\n0.485608 0.819475 0.953099 H\n0.877465 0.177429 0.503430 H\n0.622535 0.177429 0.003430 H\n0.122535 0.822571 0.496570 H\n0.377465 0.822571 0.996570 H\n0.809781 0.352001 0.847428 H\n0.690219 0.352001 0.347428 H\n0.190219 0.647999 0.152572 H\n0.309781 0.647999 0.652572 H\n0.856426 0.178067 0.982567 H\n0.643574 0.178067 0.482567 H\n0.143574 0.821933 0.017433 H\n0.356426 0.821933 0.517433 H\n0.697677 0.295703 0.763093 H\n0.802323 0.295703 0.263093 H\n0.302323 0.704297 0.236907 H\n0.197677 0.704297 0.736907 H\n0.659330 0.077635 0.830885 H\n0.840670 0.077635 0.330885 H\n0.340670 0.922365 0.169115 H\n0.159330 0.922365 0.669115 H\n0.610969 0.951299 0.254217 H\n0.889031 0.951299 0.754217 H\n0.389031 0.048701 0.745783 H\n0.110969 0.048701 0.245783 H\n0.720541 0.931592 0.218455 H\n0.779459 0.931592 0.718455 H\n0.279459 0.068408 0.781545 H\n0.220541 0.068408 0.281545 H\n0.506601 0.723827 0.309024 H\n0.993399 0.723827 0.809024 H\n0.493399 0.276173 0.690976 H\n0.006601 0.276173 0.190976 H\n0.538324 0.548868 0.304841 H\n0.961676 0.548868 0.804841 H\n0.461676 0.451132 0.695159 H\n0.038324 0.451132 0.195159 H\n0.756160 0.541860 0.045727 C\n0.743840 0.541860 0.545727 C\n0.243840 0.458140 0.954273 C\n0.256160 0.458140 0.454273 C\n0.936914 0.421929 0.392762 C\n0.563086 0.421929 0.892762 C\n0.063086 0.578071 0.607238 C\n0.436914 0.578071 0.107238 C\n0.762865 0.097195 0.917606 C\n0.737135 0.097195 0.417606 C\n0.237135 0.902805 0.082394 C\n0.262865 0.902805 0.582394 C\n0.637119 0.734111 0.254012 C\n0.862881 0.734111 0.754012 C\n0.362881 0.265889 0.745988 C\n0.137119 0.265889 0.245988 C\n0.937556 0.983688 0.204736 S\n0.562444 0.983688 0.704736 S\n0.062444 0.016312 0.795264 S\n0.437556 0.016312 0.295264 S\n0.684463 0.655465 0.988767 N\n0.815537 0.655465 0.488767 N\n0.315537 0.344535 0.011233 N\n0.184463 0.344535 0.511233 N\n0.772042 0.421247 0.026914 N\n0.727958 0.421247 0.526914 N\n0.227958 0.578753 0.973086 N\n0.272042 0.578753 0.473086 N\n0.015047 0.510815 0.367426 N\n0.484953 0.510815 0.867426 N\n0.984953 0.489185 0.632574 N\n0.515047 0.489185 0.132574 N\n0.935363 0.245824 0.485700 N\n0.564637 0.245824 0.985700 N\n0.064637 0.754176 0.514300 N\n0.435363 0.754176 0.014300 N\n0.816415 0.217389 0.913120 N\n0.683585 0.217389 0.413120 N\n0.183585 0.782611 0.086880 N\n0.316415 0.782611 0.586880 N\n0.706091 0.160705 0.826939 N\n0.793909 0.160705 0.326939 N\n0.293909 0.839295 0.173061 N\n0.206091 0.839295 0.673061 N\n0.654844 0.893452 0.232044 N\n0.845156 0.893452 0.732044 N\n0.345156 0.106548 0.767956 N\n0.154844 0.106548 0.267956 N\n0.553796 0.664556 0.291967 N\n0.946204 0.664556 0.791967 N\n0.446204 0.335444 0.708033 N\n0.053796 0.335444 0.208033 N\n0.938147 0.963578 0.315773 O\n0.561853 0.963578 0.815773 O\n0.061853 0.036422 0.684227 O\n0.438147 0.036422 0.184227 O\n0.856240 0.889983 0.203343 O\n0.643760 0.889983 0.703343 O\n0.143760 0.110017 0.796657 O\n0.356240 0.110017 0.296657 O\n0.933280 0.178842 0.101372 O\n0.566720 0.178842 0.601372 O\n0.066720 0.821158 0.898628 O\n0.433280 0.821158 0.398628 O\n0.020928 0.904620 0.195313 O\n0.479072 0.904620 0.695313 O\n0.979072 0.095380 0.804687 O\n0.520928 0.095380 0.304687 O\n0.959537 0.748115 0.096235 O\n0.540463 0.748115 0.596235 O\n0.040463 0.251885 0.903765 O\n0.459537 0.251885 0.403765 O\n0.802954 0.544638 0.118768 O\n0.697046 0.544638 0.618768 O\n0.197046 0.455362 0.881232 O\n0.302954 0.455362 0.381232 O\n0.865645 0.497792 0.331889 O\n0.634355 0.497792 0.831889 O\n0.134355 0.502208 0.668111 O\n0.365645 0.502208 0.168111 O\n0.765544 0.929940 0.003192 O\n0.734456 0.929940 0.503192 O\n0.234456 0.070060 0.996808 O\n0.265544 0.070060 0.496808 O\n0.696448 0.653391 0.238856 O\n0.803552 0.653391 0.738856 O\n0.303552 0.346609 0.761144 O\n0.196448 0.346609 0.261144 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.5805897757893947,
"density_atomic": 0.10307867356294384,
"volume": 1591.017756935485,
"volume_molar": 5.8422761487347294,
"formula_full": "Mg4 H72 C16 S4 N32 O36",
"formula_reduced": "MgH18C4SN8O9",
"formula_anonymous": "ABC4D8E9F18",
"energy": -1024.65354974,
"energy_per_atom": -6.247887498414634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -988.36954974,
"band_gap": 5.0242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.357000Z",
"spacegroup": 14
}
]
}