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=energy_uncorrected&page=140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=138",
"results": [
{
"id": "mp-1213345",
"created_at": "2022-09-04T14:47:39.983019Z",
"structure_string": "Li4 Eu24 B12 O56\n1.0\n6.447335 -0.000905 -5.823439\n-6.474300 -0.001042 -6.537079\n0.000032 16.067286 0.002533\nLi Eu B O\n4 24 12 56\ndirect\n0.679597 0.560440 0.396115 Li\n0.320393 0.439592 0.603933 Li\n0.820331 0.939607 0.896083 Li\n0.179701 0.060443 0.103910 Li\n0.141356 0.696091 0.177524 Eu\n0.858630 0.303878 0.822436 Eu\n0.358853 0.803799 0.677585 Eu\n0.641437 0.196184 0.322561 Eu\n0.958936 0.950101 0.675636 Eu\n0.041108 0.050020 0.324401 Eu\n0.540946 0.549898 0.175664 Eu\n0.459055 0.449918 0.824323 Eu\n0.730406 0.576641 0.644484 Eu\n0.269492 0.423297 0.355572 Eu\n0.769489 0.923229 0.144436 Eu\n0.230530 0.076828 0.855564 Eu\n0.052954 0.715011 0.486590 Eu\n0.947127 0.284886 0.513440 Eu\n0.447056 0.784963 0.986528 Eu\n0.552844 0.214999 0.013397 Eu\n0.700750 0.935204 0.495503 Eu\n0.299326 0.064848 0.504506 Eu\n0.799210 0.564728 0.995427 Eu\n0.200770 0.435146 0.004450 Eu\n0.422355 0.831474 0.334695 Eu\n0.577629 0.168461 0.665371 Eu\n0.077567 0.668252 0.834706 Eu\n0.922537 0.331793 0.165232 Eu\n0.429768 0.972990 0.173239 B\n0.570208 0.027020 0.826705 B\n0.070201 0.527060 0.673331 B\n0.929968 0.473018 0.326718 B\n0.063781 0.855349 0.000686 B\n0.936135 0.144620 0.999263 B\n0.436106 0.644612 0.500719 B\n0.563874 0.355357 0.499357 B\n0.820176 0.779011 0.306827 B\n0.179892 0.221018 0.693235 B\n0.679866 0.720976 0.806824 B\n0.320106 0.279005 0.193136 B\n0.936888 0.822139 0.250341 O\n0.063157 0.177863 0.749644 O\n0.563082 0.677904 0.750341 O\n0.436926 0.322079 0.249677 O\n0.704940 0.402773 0.532490 O\n0.295062 0.597226 0.467522 O\n0.794996 0.097153 0.032520 O\n0.205073 0.902839 0.967485 O\n0.844158 0.781040 0.578974 O\n0.155849 0.218907 0.421039 O\n0.655836 0.719084 0.078995 O\n0.344123 0.281024 0.920997 O\n0.031132 0.882088 0.083184 O\n0.968839 0.117918 0.916817 O\n0.468779 0.617911 0.583161 O\n0.531226 0.382050 0.416819 O\n0.464164 0.990139 0.090019 O\n0.535824 0.009833 0.909976 O\n0.035863 0.509856 0.590030 O\n0.964097 0.490144 0.409959 O\n0.286804 0.925812 0.203400 O\n0.713174 0.074211 0.796613 O\n0.213132 0.574195 0.703351 O\n0.786765 0.425718 0.296617 O\n0.457173 0.282092 0.549815 O\n0.542877 0.717971 0.450152 O\n0.042863 0.217973 0.049876 O\n0.957196 0.782107 0.950175 O\n0.193223 0.897573 0.402097 O\n0.806734 0.102426 0.597906 O\n0.306741 0.602542 0.902111 O\n0.693286 0.397510 0.097933 O\n0.008927 0.532690 0.089248 O\n0.991157 0.467332 0.910763 O\n0.491061 0.967347 0.589238 O\n0.508876 0.032731 0.410708 O\n0.163411 0.875552 0.585755 O\n0.836551 0.124429 0.414180 O\n0.336641 0.624443 0.085767 O\n0.663297 0.375635 0.914173 O\n0.153235 0.876793 0.768275 O\n0.846695 0.123129 0.231727 O\n0.346817 0.623285 0.268291 O\n0.653197 0.376748 0.731666 O\n0.821101 0.769954 0.776111 O\n0.178818 0.230001 0.223932 O\n0.678878 0.730052 0.276094 O\n0.321031 0.269988 0.723899 O\n0.850131 0.798624 0.390647 O\n0.149816 0.201385 0.609350 O\n0.649770 0.701400 0.890663 O\n0.350200 0.298616 0.109337 O\n0.547171 0.996678 0.230947 O\n0.452835 0.003341 0.769053 O\n0.952866 0.503346 0.730967 O\n0.047069 0.496631 0.269060 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-Li-O",
"density": 6.083981932055686,
"density_atomic": 0.07482675347301676,
"volume": 1282.9635864747027,
"volume_molar": 8.04811177885947,
"formula_full": "Li4 Eu24 B12 O56",
"formula_reduced": "LiEu6B3O14",
"formula_anonymous": "AB3C6D14",
"energy": -906.67588132,
"energy_per_atom": -9.444540430416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.20388132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0017984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.811000Z",
"spacegroup": 14
},
{
"id": "mp-728536",
"created_at": "2022-09-04T14:43:24.489678Z",
"structure_string": "U4 C20 N48 O52\n1.0\n8.766970 0.000000 0.000000\n0.000000 16.056500 0.000000\n0.000000 3.747157 16.244840\nU C N O\n4 20 48 52\ndirect\n0.266027 0.140969 0.609461 U\n0.233973 0.640969 0.109461 U\n0.733973 0.859031 0.390539 U\n0.766027 0.359031 0.890539 U\n0.166269 0.978616 0.775287 C\n0.333731 0.478616 0.275287 C\n0.833731 0.021384 0.224713 C\n0.666269 0.521384 0.724713 C\n0.295538 0.203733 0.795426 C\n0.204462 0.703733 0.295426 C\n0.704462 0.796267 0.204574 C\n0.795538 0.296267 0.704574 C\n0.328566 0.356892 0.563487 C\n0.171434 0.856892 0.063487 C\n0.671434 0.643108 0.436513 C\n0.828566 0.143108 0.936513 C\n0.246139 0.166522 0.395125 C\n0.253861 0.666522 0.895125 C\n0.753861 0.833478 0.604875 C\n0.746139 0.333478 0.104875 C\n0.199700 0.941088 0.569379 C\n0.300300 0.441088 0.069379 C\n0.800300 0.058912 0.430621 C\n0.699700 0.558912 0.930621 C\n0.016589 0.951195 0.782101 N\n0.483411 0.451195 0.282101 N\n0.983411 0.048805 0.217899 N\n0.516589 0.548805 0.717899 N\n0.116938 0.913254 0.838175 N\n0.383062 0.413254 0.338175 N\n0.883062 0.086746 0.161825 N\n0.616938 0.586746 0.661825 N\n0.321209 0.139732 0.860048 N\n0.178791 0.639732 0.360048 N\n0.678791 0.860268 0.139952 N\n0.821209 0.360268 0.639952 N\n0.228111 0.276511 0.803182 N\n0.271889 0.776511 0.303182 N\n0.771889 0.723489 0.196818 N\n0.728111 0.223489 0.696818 N\n0.367739 0.429581 0.589182 N\n0.132261 0.929581 0.089182 N\n0.632261 0.570419 0.410818 N\n0.867739 0.070419 0.910818 N\n0.221621 0.416550 0.574172 N\n0.278379 0.916550 0.074172 N\n0.778379 0.583450 0.425828 N\n0.721621 0.083450 0.925828 N\n0.233895 0.173859 0.311460 N\n0.266105 0.673859 0.811460 N\n0.766105 0.826141 0.688540 N\n0.733895 0.326141 0.188540 N\n0.295095 0.103268 0.357368 N\n0.204905 0.603268 0.857368 N\n0.704905 0.896732 0.642632 N\n0.795095 0.396732 0.142632 N\n0.107339 0.900938 0.526484 N\n0.392661 0.400938 0.026484 N\n0.892661 0.099062 0.473516 N\n0.607339 0.599062 0.973516 N\n0.319199 0.902012 0.610974 N\n0.180801 0.402012 0.110974 N\n0.680801 0.097988 0.389026 N\n0.819199 0.597988 0.889026 N\n0.439793 0.057884 0.181615 N\n0.060207 0.557884 0.681615 N\n0.560207 0.942116 0.818385 N\n0.939793 0.442116 0.318385 N\n0.326165 0.688375 0.554743 N\n0.173835 0.188375 0.054743 N\n0.673835 0.311625 0.445257 N\n0.826165 0.811625 0.945257 N\n0.266440 0.024581 0.740570 O\n0.233560 0.524581 0.240570 O\n0.733560 0.975419 0.259430 O\n0.766440 0.475419 0.759430 O\n0.333563 0.196530 0.719785 O\n0.166437 0.696530 0.219785 O\n0.666437 0.803470 0.280215 O\n0.833563 0.303470 0.780215 O\n0.364763 0.290250 0.546713 O\n0.135237 0.790250 0.046713 O\n0.635237 0.709750 0.453287 O\n0.864763 0.209750 0.953287 O\n0.227414 0.195417 0.455299 O\n0.272586 0.695417 0.955299 O\n0.772586 0.804583 0.544701 O\n0.727414 0.304583 0.044701 O\n0.167937 0.021020 0.574971 O\n0.332063 0.521020 0.074971 O\n0.832063 0.978980 0.425029 O\n0.667937 0.478980 0.925029 O\n0.453343 0.105567 0.590096 O\n0.046657 0.605567 0.090096 O\n0.546657 0.894433 0.409904 O\n0.953343 0.394433 0.909904 O\n0.077481 0.178767 0.623344 O\n0.422519 0.678767 0.123344 O\n0.922519 0.821233 0.376656 O\n0.577481 0.321233 0.876656 O\n0.500091 0.044074 0.117455 O\n0.999909 0.544074 0.617455 O\n0.499909 0.955926 0.882545 O\n0.000091 0.455926 0.382545 O\n0.344040 0.006498 0.220420 O\n0.155960 0.506498 0.720420 O\n0.655960 0.993502 0.779580 O\n0.844040 0.493502 0.279580 O\n0.477645 0.123741 0.205707 O\n0.022355 0.623741 0.705707 O\n0.522355 0.876259 0.794293 O\n0.977645 0.376259 0.294293 O\n0.256208 0.740803 0.500210 O\n0.243792 0.240803 0.000210 O\n0.743792 0.259197 0.499790 O\n0.756208 0.759197 0.999790 O\n0.349227 0.613326 0.546621 O\n0.150773 0.113326 0.046621 O\n0.650773 0.386674 0.453379 O\n0.849227 0.886674 0.953379 O\n0.373126 0.710749 0.617949 O\n0.126874 0.210749 0.117949 O\n0.626874 0.289251 0.382051 O\n0.873126 0.789251 0.882051 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"U",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-U",
"density": 1.9581818138924796,
"density_atomic": 0.054225784386181974,
"volume": 2286.7350173656164,
"volume_molar": 11.105677544674828,
"formula_full": "U4 C20 N48 O52",
"formula_reduced": "UC5N12O13",
"formula_anonymous": "AB5C12D13",
"energy": -903.88866978,
"energy_per_atom": -7.289424756290322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.16466978,
"band_gap": 0.3015000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.118354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.500000Z",
"spacegroup": 14
},
{
"id": "mp-699937",
"created_at": "2022-09-04T14:40:58.732312Z",
"structure_string": "K16 Mn16 Be24 F96\n1.0\n10.265938 0.000000 0.000000\n0.000000 10.234967 0.000000\n0.000000 0.017264 20.427818\nK Mn Be F\n16 16 24 96\ndirect\n0.563880 0.197978 0.969112 K\n0.302593 0.039515 0.656375 K\n0.785276 0.934954 0.851377 K\n0.935210 0.314758 0.716971 K\n0.285276 0.065046 0.148623 K\n0.699897 0.539830 0.099443 K\n0.687131 0.545327 0.603725 K\n0.063880 0.802022 0.030888 K\n0.553851 0.171405 0.476712 K\n0.435210 0.685242 0.283029 K\n0.927767 0.322544 0.220588 K\n0.427767 0.677456 0.779412 K\n0.199897 0.460170 0.900557 K\n0.053851 0.828595 0.523288 K\n0.802593 0.960485 0.343625 K\n0.187131 0.454673 0.396275 K\n0.156019 0.099506 0.333266 Mn\n0.848961 0.585990 0.923766 Mn\n0.083942 0.683932 0.700675 Mn\n0.425464 0.844817 0.950168 Mn\n0.896220 0.191656 0.540963 Mn\n0.575514 0.325468 0.788813 Mn\n0.633181 0.899886 0.168029 Mn\n0.583942 0.316068 0.299325 Mn\n0.925464 0.155183 0.049832 Mn\n0.348961 0.414010 0.076234 Mn\n0.338294 0.388576 0.584726 Mn\n0.656019 0.900494 0.666734 Mn\n0.838294 0.611424 0.415274 Mn\n0.396220 0.808344 0.459037 Mn\n0.075514 0.674532 0.211187 Mn\n0.133181 0.100114 0.831971 Mn\n0.247091 0.381039 0.739035 Be\n0.622681 0.215847 0.133397 Be\n0.455307 0.012423 0.805865 Be\n0.731909 0.869743 0.014717 Be\n0.955307 0.987577 0.194135 Be\n0.959062 0.992825 0.686433 Be\n0.862645 0.270120 0.888682 Be\n0.122092 0.785864 0.361494 Be\n0.034409 0.481998 0.065459 Be\n0.534409 0.518002 0.934541 Be\n0.622092 0.214136 0.638506 Be\n0.872589 0.289244 0.383033 Be\n0.541666 0.503564 0.447724 Be\n0.231909 0.130257 0.985283 Be\n0.041666 0.496436 0.552276 Be\n0.362645 0.729880 0.111318 Be\n0.763461 0.616307 0.757944 Be\n0.122681 0.784153 0.866603 Be\n0.728177 0.883148 0.509594 Be\n0.263461 0.383693 0.242056 Be\n0.228177 0.116852 0.490406 Be\n0.372589 0.710756 0.616967 Be\n0.747091 0.618961 0.260965 Be\n0.459062 0.007175 0.313567 Be\n0.305108 0.015864 0.794057 F\n0.181169 0.518697 0.747065 F\n0.501303 0.147990 0.831808 F\n0.675989 0.491589 0.960814 F\n0.723015 0.272488 0.589236 F\n0.591226 0.070649 0.617408 F\n0.560673 0.401543 0.392047 F\n0.687538 0.800054 0.078712 F\n0.933184 0.406189 0.889907 F\n0.581497 0.887599 0.488397 F\n0.800014 0.773068 0.965628 F\n0.897401 0.597037 0.722594 F\n0.462258 0.622468 0.421686 F\n0.119995 0.768223 0.791692 F\n0.495942 0.902347 0.854944 F\n0.619995 0.231777 0.208308 F\n0.673270 0.224106 0.710540 F\n0.285214 0.974182 0.494143 F\n0.432427 0.448840 0.980566 F\n0.805108 0.984136 0.205943 F\n0.513751 0.666813 0.930849 F\n0.785214 0.025818 0.505857 F\n0.495189 0.796848 0.626809 F\n0.317723 0.729050 0.546786 F\n0.495082 0.295039 0.633154 F\n0.113604 0.064898 0.020945 F\n0.893814 0.604944 0.245034 F\n0.393814 0.395056 0.754966 F\n0.072019 0.924880 0.883428 F\n0.091226 0.929351 0.382592 F\n0.678909 0.722346 0.722223 F\n0.681169 0.481303 0.252935 F\n0.687019 0.485081 0.748090 F\n0.510828 0.459424 0.865296 F\n0.060673 0.598457 0.607953 F\n0.826120 0.958602 0.720646 F\n0.724158 0.674236 0.331393 F\n0.520279 0.133137 0.343837 F\n0.177413 0.289942 0.790138 F\n0.763632 0.241444 0.106037 F\n0.187019 0.514919 0.251910 F\n0.272692 0.757112 0.670522 F\n0.010828 0.540576 0.134704 F\n0.279269 0.343655 0.168728 F\n0.326120 0.041398 0.279354 F\n0.250665 0.175536 0.420336 F\n0.933650 0.098158 0.632239 F\n0.178909 0.277654 0.277777 F\n0.311125 0.196506 0.541543 F\n0.056887 0.056166 0.735581 F\n0.962258 0.377532 0.578314 F\n0.397401 0.402963 0.277406 F\n0.001303 0.852010 0.168192 F\n0.177583 0.448350 0.526800 F\n0.339124 0.028176 0.966207 F\n0.779269 0.656345 0.831272 F\n0.034415 0.678911 0.901868 F\n0.750665 0.824464 0.579664 F\n0.223015 0.727512 0.410764 F\n0.020279 0.866863 0.656163 F\n0.938806 0.169598 0.845408 F\n0.613604 0.935102 0.979055 F\n0.811125 0.803494 0.458457 F\n0.932427 0.551160 0.019434 F\n0.839124 0.971824 0.033793 F\n0.013751 0.333187 0.069151 F\n0.175989 0.508411 0.039186 F\n0.226585 0.717111 0.143842 F\n0.019934 0.026622 0.260624 F\n0.263632 0.758556 0.893963 F\n0.995942 0.097653 0.145056 F\n0.677583 0.551650 0.473200 F\n0.433184 0.593811 0.110093 F\n0.995082 0.704961 0.366846 F\n0.995189 0.203152 0.373191 F\n0.534415 0.321089 0.098132 F\n0.224158 0.325764 0.668607 F\n0.556887 0.943834 0.264419 F\n0.572019 0.075120 0.116572 F\n0.841195 0.212020 0.958914 F\n0.438806 0.830402 0.154592 F\n0.519934 0.973378 0.739376 F\n0.726585 0.282889 0.856158 F\n0.772692 0.242888 0.329478 F\n0.470308 0.431367 0.505160 F\n0.173270 0.775894 0.289460 F\n0.677413 0.710058 0.209862 F\n0.909612 0.435463 0.370858 F\n0.300014 0.226932 0.034372 F\n0.970308 0.568633 0.494840 F\n0.081497 0.112401 0.511603 F\n0.187538 0.199946 0.921288 F\n0.433650 0.901842 0.367761 F\n0.409612 0.564537 0.629142 F\n0.341195 0.787980 0.041086 F\n0.817723 0.270950 0.453214 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mn",
"density": 2.7423573268605357,
"density_atomic": 0.070816836831246,
"volume": 2146.3822277491804,
"volume_molar": 8.503826250176278,
"formula_full": "K16 Mn16 Be24 F96",
"formula_reduced": "K2Mn2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -939.08087855,
"energy_per_atom": -6.178163674671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.0408785500001,
"band_gap": 4.7164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0033448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.784000Z",
"spacegroup": 4
},
{
"id": "mp-1197337",
"created_at": "2022-09-04T14:43:12.425840Z",
"structure_string": "Mo16 H56 N8 O68\n1.0\n10.653124 0.000000 0.000000\n0.000000 8.052706 0.000000\n-8.409160 0.000000 18.253278\nMo H N O\n16 56 8 68\ndirect\n0.923976 0.459029 0.846431 Mo\n0.923976 0.040971 0.346431 Mo\n0.076024 0.540971 0.153569 Mo\n0.076024 0.959029 0.653569 Mo\n0.655863 0.417409 0.888606 Mo\n0.655863 0.082591 0.388606 Mo\n0.344137 0.582591 0.111394 Mo\n0.344137 0.917409 0.611394 Mo\n0.714916 0.328078 0.059366 Mo\n0.714916 0.171922 0.559366 Mo\n0.285084 0.671922 0.940634 Mo\n0.285084 0.828078 0.440634 Mo\n0.989475 0.282395 0.014283 Mo\n0.989475 0.217605 0.514283 Mo\n0.010525 0.717605 0.985717 Mo\n0.010525 0.782395 0.485717 Mo\n0.876338 0.157277 0.183798 H\n0.876338 0.342723 0.683798 H\n0.123662 0.842723 0.816202 H\n0.123662 0.657277 0.316202 H\n0.780630 0.018885 0.125232 H\n0.780630 0.481115 0.625232 H\n0.219370 0.981115 0.874768 H\n0.219370 0.518885 0.374768 H\n0.397771 0.898222 0.768382 H\n0.397771 0.601778 0.268382 H\n0.602229 0.101778 0.231618 H\n0.602229 0.398222 0.731618 H\n0.456142 0.064496 0.811019 H\n0.456142 0.435504 0.311019 H\n0.543858 0.935504 0.188981 H\n0.543858 0.564496 0.688981 H\n0.202249 0.245927 0.857069 H\n0.202249 0.254073 0.357069 H\n0.797751 0.754073 0.142931 H\n0.797751 0.745927 0.642931 H\n0.361499 0.206702 0.884314 H\n0.361499 0.293298 0.384314 H\n0.638501 0.793298 0.115686 H\n0.638501 0.706702 0.615686 H\n0.412449 0.052390 0.028851 H\n0.412449 0.447610 0.528851 H\n0.587551 0.947610 0.971149 H\n0.587551 0.552390 0.471149 H\n0.263988 0.028068 0.037490 H\n0.263988 0.471932 0.537490 H\n0.736012 0.971932 0.962510 H\n0.736012 0.528068 0.462510 H\n0.388885 0.156304 0.094840 H\n0.388885 0.343696 0.594840 H\n0.611115 0.843696 0.905160 H\n0.611115 0.656304 0.405160 H\n0.299292 0.206729 0.004073 H\n0.299292 0.293271 0.504073 H\n0.700708 0.793271 0.995927 H\n0.700708 0.706729 0.495927 H\n0.630330 0.956297 0.784215 H\n0.630330 0.543703 0.284215 H\n0.369670 0.043703 0.215785 H\n0.369670 0.456297 0.715785 H\n0.749752 0.107366 0.802510 H\n0.749752 0.392634 0.302510 H\n0.250248 0.892634 0.197490 H\n0.250248 0.607366 0.697490 H\n0.698952 0.999683 0.723142 H\n0.698952 0.500317 0.223142 H\n0.301048 0.000317 0.276858 H\n0.301048 0.499683 0.776858 H\n0.797548 0.906215 0.804184 H\n0.797548 0.593785 0.304184 H\n0.202452 0.093785 0.195816 H\n0.202452 0.406215 0.695816 H\n0.340056 0.112429 0.041665 N\n0.340056 0.387571 0.541665 N\n0.659944 0.887571 0.958335 N\n0.659944 0.612429 0.458335 N\n0.719916 0.991006 0.778308 N\n0.719916 0.508994 0.278308 N\n0.280084 0.008994 0.221692 N\n0.280084 0.491006 0.721692 N\n0.061284 0.387940 0.809074 O\n0.061284 0.112060 0.309074 O\n0.938716 0.612060 0.190926 O\n0.938716 0.887940 0.690926 O\n0.933577 0.292657 0.774467 O\n0.933577 0.207343 0.274467 O\n0.066423 0.707343 0.225533 O\n0.066423 0.792657 0.725533 O\n0.839381 0.621586 0.789896 O\n0.839381 0.878414 0.289896 O\n0.160619 0.378414 0.210104 O\n0.160619 0.121586 0.710104 O\n0.750792 0.330134 0.830320 O\n0.750792 0.169866 0.330320 O\n0.249208 0.669866 0.169680 O\n0.249208 0.830134 0.669680 O\n0.029789 0.270199 0.935830 O\n0.029789 0.229801 0.435830 O\n0.970211 0.729801 0.064170 O\n0.970211 0.770199 0.564170 O\n0.595568 0.604585 0.844205 O\n0.595568 0.895415 0.344205 O\n0.404432 0.395415 0.155795 O\n0.404432 0.104585 0.655795 O\n0.513168 0.282065 0.855532 O\n0.513168 0.217935 0.355532 O\n0.486832 0.717935 0.144468 O\n0.486832 0.782065 0.644468 O\n0.656416 0.488920 0.982668 O\n0.656416 0.011080 0.482668 O\n0.343584 0.511080 0.017332 O\n0.343584 0.988920 0.517332 O\n0.799045 0.226306 0.973305 O\n0.799045 0.273694 0.473305 O\n0.200955 0.773694 0.026695 O\n0.200955 0.726306 0.526695 O\n0.585345 0.177307 0.021215 O\n0.585345 0.322693 0.521215 O\n0.414655 0.822693 0.978785 O\n0.414655 0.677307 0.478785 O\n0.685671 0.429923 0.127595 O\n0.685671 0.070077 0.627595 O\n0.314329 0.570077 0.872405 O\n0.314329 0.929923 0.372405 O\n0.832248 0.127889 0.130461 O\n0.832248 0.372111 0.630461 O\n0.167752 0.872111 0.869539 O\n0.167752 0.627889 0.369539 O\n0.918569 0.399149 0.086750 O\n0.918569 0.100851 0.586750 O\n0.081431 0.600851 0.913250 O\n0.081431 0.899149 0.413250 O\n0.079284 0.119370 0.070029 O\n0.079284 0.380630 0.570029 O\n0.920716 0.880630 0.929971 O\n0.920716 0.619370 0.429971 O\n0.121408 0.472059 0.064301 O\n0.121408 0.027941 0.564301 O\n0.878592 0.527941 0.935699 O\n0.878592 0.972059 0.435699 O\n0.479398 0.947397 0.807941 O\n0.479398 0.552603 0.307941 O\n0.520602 0.052603 0.192059 O\n0.520602 0.447397 0.692059 O\n0.276115 0.166424 0.886006 O\n0.276115 0.333576 0.386006 O\n0.723885 0.833576 0.113994 O\n0.723885 0.666424 0.613994 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-O",
"density": 2.96023805598717,
"density_atomic": 0.09451527918430654,
"volume": 1565.8843869190428,
"volume_molar": 6.371605535076201,
"formula_full": "Mo16 H56 N8 O68",
"formula_reduced": "Mo4H14N2O17",
"formula_anonymous": "A2B4C14D17",
"energy": -968.87333609,
"energy_per_atom": -6.546441460067567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.03733609,
"band_gap": 0.0078,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3381109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.283000Z",
"spacegroup": 14
},
{
"id": "mp-698262",
"created_at": "2022-09-04T14:39:28.135961Z",
"structure_string": "V4 H64 C16 N12 O48\n1.0\n8.043920 0.000000 0.000000\n0.000000 11.343260 0.000000\n0.000000 0.000000 15.918564\nV H C N O\n4 64 16 12 48\ndirect\n0.535550 0.040310 0.242914 V\n0.035550 0.459690 0.757086 V\n0.464450 0.540310 0.257086 V\n0.964450 0.959690 0.742914 V\n0.489318 0.078351 0.012105 H\n0.989318 0.421649 0.987895 H\n0.510682 0.578351 0.487895 H\n0.010682 0.921649 0.512105 H\n0.403977 0.108180 0.925018 H\n0.903977 0.391820 0.074982 H\n0.596023 0.608180 0.574982 H\n0.096023 0.891820 0.425018 H\n0.159312 0.959277 0.165514 H\n0.659312 0.540723 0.834486 H\n0.840688 0.459277 0.334486 H\n0.340688 0.040723 0.665514 H\n0.962035 0.966714 0.170205 H\n0.462035 0.533286 0.829795 H\n0.037965 0.466714 0.329795 H\n0.537965 0.033286 0.670205 H\n0.962282 0.095378 0.421561 H\n0.462282 0.404622 0.578439 H\n0.037718 0.595378 0.078439 H\n0.537718 0.904622 0.921561 H\n0.025681 0.236430 0.404715 H\n0.525681 0.263570 0.595285 H\n0.974319 0.736430 0.095285 H\n0.474319 0.763570 0.904715 H\n0.833358 0.208339 0.445031 H\n0.333358 0.291661 0.554969 H\n0.166642 0.708339 0.054969 H\n0.666642 0.791661 0.945031 H\n0.867885 0.176711 0.344844 H\n0.367885 0.323289 0.655156 H\n0.132115 0.676711 0.155156 H\n0.632115 0.823289 0.844844 H\n0.099064 0.284438 0.160297 H\n0.599064 0.215562 0.839703 H\n0.900936 0.784438 0.339703 H\n0.400936 0.715562 0.660297 H\n0.274101 0.204276 0.170153 H\n0.774101 0.295724 0.829847 H\n0.725899 0.704276 0.329847 H\n0.225899 0.795724 0.670153 H\n0.287221 0.346065 0.139490 H\n0.787221 0.153935 0.860510 H\n0.712779 0.846065 0.360510 H\n0.212779 0.653935 0.639490 H\n0.204183 0.246367 0.071709 H\n0.704183 0.253633 0.928291 H\n0.795817 0.746367 0.428291 H\n0.295817 0.753633 0.571709 H\n0.256194 0.022098 0.469572 H\n0.756194 0.477902 0.530428 H\n0.743806 0.522098 0.030428 H\n0.243806 0.977902 0.969572 H\n0.429047 0.051724 0.525011 H\n0.929047 0.448275 0.474989 H\n0.570953 0.551724 0.974989 H\n0.070953 0.948276 0.025011 H\n0.443674 0.022443 0.418890 H\n0.943674 0.477557 0.581110 H\n0.556326 0.522443 0.081110 H\n0.056326 0.977557 0.918890 H\n0.356298 0.150463 0.451315 H\n0.856298 0.349537 0.548685 H\n0.643702 0.650463 0.048685 H\n0.143702 0.849537 0.951315 H\n0.768912 0.223963 0.189495 C\n0.268912 0.276037 0.810505 C\n0.231088 0.723963 0.310505 C\n0.731088 0.776037 0.689495 C\n0.672344 0.203873 0.106484 C\n0.172344 0.296127 0.893516 C\n0.327656 0.703873 0.393516 C\n0.827656 0.796127 0.606484 C\n0.483634 0.851558 0.124407 C\n0.983634 0.648442 0.875593 C\n0.516366 0.351558 0.375593 C\n0.016366 0.148442 0.624407 C\n0.676007 0.858658 0.129899 C\n0.176007 0.641342 0.870101 C\n0.323993 0.358658 0.370101 C\n0.823993 0.141342 0.629899 C\n0.923317 0.179620 0.403701 N\n0.423317 0.320380 0.596299 N\n0.076683 0.679620 0.096299 N\n0.576683 0.820380 0.903701 N\n0.215871 0.269727 0.134704 N\n0.715871 0.230273 0.865296 N\n0.784129 0.769727 0.365296 N\n0.284129 0.730273 0.634704 N\n0.372586 0.062182 0.466437 N\n0.872586 0.437818 0.533563 N\n0.627414 0.562182 0.033563 N\n0.127414 0.937818 0.966437 N\n0.568694 0.974657 0.336477 O\n0.068694 0.525343 0.663523 O\n0.431306 0.474657 0.163523 O\n0.931306 0.025343 0.836477 O\n0.722207 0.157970 0.252163 O\n0.222207 0.342030 0.747837 O\n0.277793 0.657970 0.247837 O\n0.777793 0.842030 0.752163 O\n0.561948 0.122161 0.111149 O\n0.061948 0.377839 0.888851 O\n0.438052 0.622161 0.388851 O\n0.938052 0.877839 0.611149 O\n0.882906 0.297227 0.193563 O\n0.382906 0.202773 0.806437 O\n0.117094 0.797227 0.306437 O\n0.617094 0.702773 0.693563 O\n0.708789 0.265296 0.044233 O\n0.208789 0.234704 0.955767 O\n0.291211 0.765296 0.455767 O\n0.791211 0.734704 0.544233 O\n0.371291 0.126231 0.258729 O\n0.871291 0.373769 0.741271 O\n0.628709 0.626231 0.241271 O\n0.128709 0.873769 0.758729 O\n0.406170 0.922645 0.176044 O\n0.906170 0.577355 0.823956 O\n0.593830 0.422645 0.323956 O\n0.093830 0.077355 0.676044 O\n0.729884 0.931959 0.184574 O\n0.229884 0.568041 0.815426 O\n0.270116 0.431959 0.315426 O\n0.770116 0.068041 0.684574 O\n0.415689 0.783893 0.074710 O\n0.915689 0.716107 0.925290 O\n0.584311 0.283893 0.425290 O\n0.084311 0.216107 0.574710 O\n0.761673 0.795049 0.082271 O\n0.261673 0.704951 0.917729 O\n0.238327 0.295049 0.417729 O\n0.738327 0.204951 0.582271 O\n0.452434 0.042957 0.957814 O\n0.952434 0.457043 0.042186 O\n0.547566 0.542957 0.542186 O\n0.047566 0.957043 0.457814 O\n0.060163 0.990435 0.137319 O\n0.560163 0.509565 0.862681 O\n0.939837 0.490435 0.362681 O\n0.439837 0.009565 0.637319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.5965391579385524,
"density_atomic": 0.09914092687637371,
"volume": 1452.477846808558,
"volume_molar": 6.074323641849205,
"formula_full": "V4 H64 C16 N12 O48",
"formula_reduced": "VH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -912.09423886,
"energy_per_atom": -6.333987769861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.98623886,
"band_gap": 3.0852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.679000Z",
"spacegroup": 19
},
{
"id": "mp-1266086",
"created_at": "2022-09-04T14:40:00.007938Z",
"structure_string": "Cs4 Al4 H96 S8 O80\n1.0\n13.190421 0.052482 0.052482\n0.052482 13.190421 0.052482\n0.052482 0.052482 13.190421\nCs Al H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333228 0.118698 0.263640 H\n0.667570 0.619847 0.249417 H\n0.169238 0.878818 0.754704 H\n0.830470 0.377584 0.749195 H\n0.263640 0.333228 0.118698 H\n0.249417 0.667570 0.619847 H\n0.754704 0.169238 0.878818 H\n0.749195 0.830470 0.377584 H\n0.118698 0.263640 0.333228 H\n0.619847 0.249417 0.667570 H\n0.878818 0.754704 0.169238 H\n0.377584 0.749195 0.830470 H\n0.666772 0.881302 0.736360 H\n0.332430 0.380153 0.750583 H\n0.830762 0.121182 0.245296 H\n0.169530 0.622416 0.250805 H\n0.736360 0.666772 0.881302 H\n0.750583 0.332430 0.380153 H\n0.245296 0.830762 0.121182 H\n0.250805 0.169530 0.622416 H\n0.881302 0.736360 0.666772 H\n0.380153 0.750583 0.332430 H\n0.121182 0.245296 0.830762 H\n0.622416 0.250805 0.169530 H\n0.505787 0.272139 0.183144 H\n0.496269 0.770782 0.321000 H\n0.998346 0.719078 0.687253 H\n0.004402 0.226426 0.817014 H\n0.183144 0.505787 0.272139 H\n0.321000 0.496269 0.770782 H\n0.687253 0.998346 0.719078 H\n0.817014 0.004402 0.226426 H\n0.272139 0.183144 0.505787 H\n0.770782 0.321000 0.496269 H\n0.719078 0.687253 0.998346 H\n0.226426 0.817014 0.004402 H\n0.494213 0.727861 0.816856 H\n0.503731 0.229218 0.679000 H\n0.001654 0.280922 0.312748 H\n0.995598 0.773574 0.182986 H\n0.816856 0.494213 0.727861 H\n0.679000 0.503731 0.229218 H\n0.312748 0.001654 0.280922 H\n0.182986 0.995598 0.773574 H\n0.727861 0.816856 0.494213 H\n0.229218 0.679000 0.503731 H\n0.280922 0.312748 0.001654 H\n0.773574 0.182986 0.995598 H\n0.166301 0.182935 0.053281 H\n0.829367 0.680493 0.447147 H\n0.330786 0.818188 0.549067 H\n0.666728 0.318792 0.949238 H\n0.053281 0.166301 0.182935 H\n0.447147 0.829367 0.680493 H\n0.549067 0.330786 0.818188 H\n0.949238 0.666728 0.318792 H\n0.182935 0.053281 0.166301 H\n0.680493 0.447147 0.829367 H\n0.818188 0.549067 0.330786 H\n0.318792 0.949238 0.666728 H\n0.833699 0.817065 0.946719 H\n0.170633 0.319507 0.552853 H\n0.669214 0.181812 0.450933 H\n0.333272 0.681208 0.050762 H\n0.946719 0.833699 0.817065 H\n0.552853 0.170633 0.319507 H\n0.450933 0.669214 0.181812 H\n0.050762 0.333272 0.681208 H\n0.817065 0.946719 0.833699 H\n0.319507 0.552853 0.170633 H\n0.181812 0.450933 0.669214 H\n0.681208 0.050762 0.333272 H\n0.157397 0.037555 0.214951 H\n0.847545 0.537049 0.283353 H\n0.345916 0.963151 0.714415 H\n0.654926 0.462655 0.780863 H\n0.214951 0.157397 0.037555 H\n0.283353 0.847545 0.537049 H\n0.714415 0.345916 0.963151 H\n0.780863 0.654926 0.462655 H\n0.037555 0.214951 0.157397 H\n0.537049 0.283353 0.847545 H\n0.963151 0.714415 0.345916 H\n0.462655 0.780863 0.654926 H\n0.842603 0.962445 0.785049 H\n0.152455 0.462951 0.716647 H\n0.654084 0.036849 0.285585 H\n0.345074 0.537345 0.219137 H\n0.785049 0.842603 0.962445 H\n0.716647 0.152455 0.462951 H\n0.285585 0.654084 0.036849 H\n0.219137 0.345074 0.537345 H\n0.962445 0.785049 0.842603 H\n0.462951 0.716647 0.152455 H\n0.036849 0.285585 0.654084 H\n0.537345 0.219137 0.345074 H\n0.174050 0.825227 0.321704 S\n0.825227 0.321704 0.174050 S\n0.321704 0.174050 0.825227 S\n0.676286 0.676286 0.676286 S\n0.825950 0.174773 0.678296 S\n0.174773 0.678296 0.825950 S\n0.678296 0.825950 0.174773 S\n0.323714 0.323714 0.323714 S\n0.239213 0.761062 0.254948 O\n0.761062 0.254948 0.239213 O\n0.254948 0.239213 0.761062 O\n0.741041 0.741041 0.741041 O\n0.760787 0.238938 0.745052 O\n0.238938 0.745052 0.760787 O\n0.745052 0.760787 0.238938 O\n0.258959 0.258959 0.258959 O\n0.072809 0.844064 0.275063 O\n0.925284 0.340447 0.221956 O\n0.421955 0.156275 0.775294 O\n0.575246 0.659722 0.724756 O\n0.275063 0.072809 0.844064 O\n0.221956 0.925284 0.340447 O\n0.775294 0.421955 0.156275 O\n0.724756 0.575246 0.659722 O\n0.844064 0.275063 0.072809 O\n0.340447 0.221956 0.925284 O\n0.156275 0.775294 0.421955 O\n0.659722 0.724756 0.575246 O\n0.927191 0.155936 0.724937 O\n0.074716 0.659553 0.778044 O\n0.578045 0.843725 0.224706 O\n0.424754 0.340278 0.275244 O\n0.724937 0.927191 0.155936 O\n0.778044 0.074716 0.659553 O\n0.224706 0.578045 0.843725 O\n0.275244 0.424754 0.340278 O\n0.155936 0.724937 0.927191 O\n0.659553 0.778044 0.074716 O\n0.843725 0.224706 0.578045 O\n0.340278 0.275244 0.424754 O\n0.246012 0.359400 0.050415 O\n0.764047 0.860595 0.444366 O\n0.264752 0.635737 0.553930 O\n0.738790 0.138992 0.946215 O\n0.050415 0.246012 0.359400 O\n0.444366 0.764047 0.860595 O\n0.553930 0.264752 0.635737 O\n0.946215 0.738790 0.138992 O\n0.359400 0.050415 0.246012 O\n0.860595 0.444366 0.764047 O\n0.635737 0.553930 0.264752 O\n0.138992 0.946215 0.738790 O\n0.753988 0.640600 0.949585 O\n0.235953 0.139405 0.555634 O\n0.735248 0.364263 0.446070 O\n0.261210 0.861008 0.053785 O\n0.949585 0.753988 0.640600 O\n0.555634 0.235953 0.139405 O\n0.446070 0.735248 0.364263 O\n0.053785 0.261210 0.861008 O\n0.640600 0.949585 0.753988 O\n0.139405 0.555634 0.235953 O\n0.364263 0.446070 0.735248 O\n0.861008 0.053785 0.261210 O\n0.495888 0.639761 0.982337 O\n0.499195 0.139100 0.514807 O\n0.011909 0.361210 0.476463 O\n0.994606 0.860712 0.020326 O\n0.982337 0.495888 0.639761 O\n0.514807 0.499195 0.139100 O\n0.476463 0.011909 0.361210 O\n0.020326 0.994606 0.860712 O\n0.639761 0.982337 0.495888 O\n0.139100 0.514807 0.499195 O\n0.361210 0.476463 0.011909 O\n0.860712 0.020326 0.994606 O\n0.504112 0.360239 0.017663 O\n0.500805 0.860900 0.485193 O\n0.988091 0.638790 0.523537 O\n0.005394 0.139288 0.979674 O\n0.017663 0.504112 0.360239 O\n0.485193 0.500805 0.860900 O\n0.523537 0.988091 0.638790 O\n0.979674 0.005394 0.139288 O\n0.360239 0.017663 0.504112 O\n0.860900 0.485193 0.500805 O\n0.638790 0.523537 0.988091 O\n0.139288 0.979674 0.005394 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-Cs-H-O-S",
"density": 1.6445667946177331,
"density_atomic": 0.08366538784290643,
"volume": 2294.8557934197006,
"volume_molar": 7.197887818684855,
"formula_full": "Cs4 Al4 H96 S8 O80",
"formula_reduced": "CsAlH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -922.78117909,
"energy_per_atom": -4.806151974427084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.82117909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9966232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.382000Z",
"spacegroup": 148
},
{
"id": "mp-1201930",
"created_at": "2022-09-04T14:47:18.537534Z",
"structure_string": "Na12 Sr16 Cr20 F104\n1.0\n-0.000000 7.581196 0.000000\n-9.471341 3.790598 3.680108\n9.472925 3.790598 26.134464\nNa Sr Cr F\n12 16 20 104\ndirect\n0.503062 0.750000 0.750000 Na\n0.496938 0.250000 0.250000 Na\n0.998329 0.750000 0.750000 Na\n0.001671 0.250000 0.250000 Na\n0.615982 0.126769 0.126006 Na\n0.368757 0.373231 0.373994 Na\n0.384018 0.873231 0.873994 Na\n0.631243 0.626769 0.626006 Na\n0.252725 0.496610 0.497620 Na\n0.746955 0.003390 0.002380 Na\n0.747275 0.503390 0.502380 Na\n0.253045 0.996610 0.997620 Na\n0.513161 0.137618 0.753622 Sr\n0.904401 0.362382 0.746378 Sr\n0.486839 0.862382 0.246378 Sr\n0.095599 0.637618 0.253622 Sr\n0.379485 0.474363 0.849585 Sr\n0.203433 0.025637 0.650415 Sr\n0.620515 0.525637 0.150415 Sr\n0.796567 0.974363 0.349585 Sr\n0.585855 0.240196 0.593330 Sr\n0.919382 0.259804 0.906670 Sr\n0.414145 0.759804 0.406670 Sr\n0.080618 0.740196 0.093330 Sr\n0.816321 0.865697 0.506518 Sr\n0.688536 0.634303 0.993482 Sr\n0.183679 0.134303 0.493482 Sr\n0.311464 0.365697 0.006518 Sr\n0.429253 0.168120 0.899350 Cr\n0.996724 0.331880 0.600650 Cr\n0.570747 0.831880 0.100650 Cr\n0.003276 0.668120 0.399350 Cr\n0.408069 0.467861 0.720347 Cr\n0.096277 0.032139 0.779653 Cr\n0.591931 0.532139 0.279653 Cr\n0.903723 0.967861 0.220347 Cr\n0.720852 0.912422 0.657325 Cr\n0.790599 0.587578 0.842675 Cr\n0.279148 0.087578 0.342675 Cr\n0.209401 0.412422 0.157325 Cr\n0.629340 0.198137 0.465593 Cr\n0.793070 0.301863 0.034407 Cr\n0.370660 0.801863 0.534407 Cr\n0.206930 0.698137 0.965593 Cr\n0.138443 0.612692 0.612635 Cr\n0.863770 0.887308 0.887365 Cr\n0.861557 0.387308 0.387365 Cr\n0.136230 0.112692 0.112635 Cr\n0.030748 0.608945 0.987077 F\n0.126770 0.891055 0.512923 F\n0.969252 0.391055 0.012923 F\n0.873230 0.108945 0.487077 F\n0.525850 0.830161 0.660236 F\n0.516246 0.669839 0.839764 F\n0.474150 0.169839 0.339764 F\n0.483754 0.330161 0.160236 F\n0.221319 0.324205 0.921812 F\n0.967336 0.175795 0.578188 F\n0.778681 0.675795 0.078188 F\n0.032664 0.824205 0.421812 F\n0.645847 0.039264 0.202727 F\n0.387838 0.460736 0.297273 F\n0.354153 0.960736 0.797273 F\n0.612162 0.539264 0.702727 F\n0.250734 0.582721 0.674276 F\n0.007731 0.917279 0.825724 F\n0.749266 0.417279 0.325724 F\n0.992269 0.082721 0.174276 F\n0.298814 0.606929 0.767835 F\n0.173579 0.893071 0.732165 F\n0.701186 0.393071 0.232165 F\n0.826421 0.106929 0.267835 F\n0.521561 0.123459 0.521453 F\n0.666473 0.376541 0.978547 F\n0.478439 0.876541 0.478547 F\n0.333527 0.623459 0.021453 F\n0.330060 0.962205 0.567682 F\n0.359947 0.537795 0.932318 F\n0.669940 0.037795 0.432318 F\n0.640053 0.462205 0.067682 F\n0.822623 0.608385 0.771883 F\n0.702891 0.891615 0.728117 F\n0.177377 0.391615 0.228117 F\n0.297109 0.108385 0.271883 F\n0.996804 0.492442 0.630912 F\n0.620158 0.007558 0.869088 F\n0.003195 0.507558 0.369088 F\n0.379842 0.992442 0.130912 F\n0.730383 0.950627 0.589130 F\n0.770139 0.549373 0.910870 F\n0.269617 0.049373 0.410870 F\n0.229861 0.450627 0.089130 F\n0.376633 0.228605 0.834163 F\n0.939401 0.271395 0.665837 F\n0.623367 0.771395 0.165837 F\n0.060599 0.728605 0.334163 F\n0.219962 0.385855 0.741991 F\n0.847807 0.114145 0.758009 F\n0.780038 0.614145 0.258009 F\n0.152193 0.885855 0.241991 F\n0.513804 0.078119 0.666273 F\n0.758196 0.421881 0.833727 F\n0.486196 0.921881 0.333727 F\n0.241804 0.578119 0.166273 F\n0.898481 0.027237 0.917384 F\n0.343101 0.472763 0.582616 F\n0.101519 0.972763 0.082616 F\n0.656899 0.527237 0.417384 F\n0.258649 0.228731 0.608179 F\n0.595559 0.271269 0.891821 F\n0.741351 0.771269 0.391821 F\n0.404441 0.728731 0.108179 F\n0.750157 0.924564 0.091244 F\n0.265966 0.575436 0.408756 F\n0.249843 0.075436 0.908756 F\n0.734034 0.424564 0.591244 F\n0.058101 0.500302 0.841209 F\n0.899613 0.999698 0.658791 F\n0.941899 0.499698 0.158791 F\n0.100387 0.000302 0.341209 F\n0.814663 0.759850 0.848208 F\n0.922721 0.740150 0.651792 F\n0.185337 0.240150 0.151792 F\n0.077279 0.259850 0.348208 F\n0.742313 0.836067 0.944738 F\n0.023118 0.663933 0.555262 F\n0.257687 0.163933 0.055262 F\n0.976882 0.336067 0.444738 F\n0.929236 0.628266 0.465472 F\n0.522973 0.871734 0.034528 F\n0.070764 0.371734 0.534528 F\n0.477027 0.128266 0.965472 F\n0.890376 0.236279 0.097471 F\n0.724126 0.263721 0.402529 F\n0.109624 0.763721 0.902529 F\n0.275874 0.736279 0.597471 F\n0.190917 0.138638 0.731276 F\n0.560831 0.361362 0.768724 F\n0.809083 0.861362 0.268724 F\n0.439169 0.638638 0.231276 F\n0.976321 0.820684 0.178258 F\n0.475263 0.679316 0.321742 F\n0.023679 0.179316 0.821742 F\n0.524737 0.320684 0.678258 F\n0.052572 0.846336 0.004995 F\n0.403902 0.653664 0.495005 F\n0.947428 0.153664 0.995005 F\n0.596098 0.346336 0.504995 F\n0.604767 0.216938 0.050587 F\n0.372292 0.283062 0.449413 F\n0.395233 0.783062 0.949413 F\n0.627708 0.716938 0.550587 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Na-Sr",
"density": 3.640525663143318,
"density_atomic": 0.07099975430430437,
"volume": 2140.852478848437,
"volume_molar": 8.481917746065928,
"formula_full": "Na12 Sr16 Cr20 F104",
"formula_reduced": "Na3Sr4Cr5F26",
"formula_anonymous": "A3B4C5D26",
"energy": -955.75387597,
"energy_per_atom": -6.2878544471710525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.72587597,
"band_gap": 3.3459000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0034621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.193000Z",
"spacegroup": 15
},
{
"id": "mp-1180754",
"created_at": "2022-09-04T14:42:19.690702Z",
"structure_string": "Na12 Sr16 Cr20 F104\n1.0\n7.518051 0.001429 1.027876\n3.729250 10.159763 0.746891\n0.007584 -0.002352 28.079017\nNa Sr Cr F\n12 16 20 104\ndirect\n0.889465 0.373718 0.373746 Na\n0.995848 0.752110 0.750779 Na\n0.248064 0.505239 0.501995 Na\n0.129609 0.127272 0.126651 Na\n0.121449 0.627157 0.626116 Na\n0.869165 0.871400 0.873584 Na\n0.499330 0.749893 0.749487 Na\n0.755825 0.993390 0.996752 Na\n0.496838 0.249451 0.250996 Na\n0.250884 0.002225 0.003231 Na\n0.755367 0.497428 0.498507 Na\n0.007006 0.249929 0.250009 Na\n0.983565 0.364614 0.746339 Sr\n0.014413 0.636035 0.253827 Sr\n0.401771 0.862116 0.245840 Sr\n0.578726 0.239543 0.593189 Sr\n0.597294 0.136645 0.752964 Sr\n0.294628 0.473184 0.849723 Sr\n0.683463 0.634193 0.993885 Sr\n0.121597 0.025270 0.650262 Sr\n0.186306 0.134993 0.493484 Sr\n0.813492 0.866717 0.506339 Sr\n0.703152 0.526276 0.150547 Sr\n0.090023 0.739004 0.093235 Sr\n0.914277 0.257366 0.906556 Sr\n0.880439 0.974345 0.349752 Sr\n0.313351 0.365314 0.006376 Sr\n0.419338 0.761653 0.406574 Sr\n0.401788 0.467477 0.720309 Cr\n0.636809 0.612497 0.612926 Cr\n0.597302 0.532186 0.279776 Cr\n0.070436 0.330583 0.600999 Cr\n0.129307 0.699379 0.965653 Cr\n0.710114 0.912946 0.656968 Cr\n0.706906 0.199534 0.465652 Cr\n0.638636 0.112311 0.112437 Cr\n0.504729 0.166587 0.898923 Cr\n0.497949 0.831897 0.100220 Cr\n0.868537 0.301837 0.034786 Cr\n0.219479 0.412701 0.156779 Cr\n0.360673 0.887298 0.887108 Cr\n0.365202 0.387633 0.386985 Cr\n0.905500 0.967414 0.220611 Cr\n0.777519 0.587087 0.843133 Cr\n0.929998 0.667882 0.399899 Cr\n0.290984 0.087718 0.342760 Cr\n0.092870 0.031980 0.779365 Cr\n0.296444 0.801935 0.534236 Cr\n0.674804 0.393704 0.232179 F\n0.396970 0.526970 0.417680 F\n0.939038 0.139800 0.731604 F\n0.758710 0.728622 0.107737 F\n0.984601 0.421651 0.834151 F\n0.972123 0.668981 0.840629 F\n0.236078 0.925538 0.090472 F\n0.855539 0.462228 0.297153 F\n0.308766 0.359344 0.768182 F\n0.530673 0.111121 0.487963 F\n0.393114 0.737752 0.597425 F\n0.220799 0.765454 0.902129 F\n0.771340 0.548013 0.910985 F\n0.766359 0.073109 0.908647 F\n0.267486 0.049625 0.410654 F\n0.022976 0.331782 0.160289 F\n0.721318 0.882558 0.242162 F\n0.419571 0.239346 0.151074 F\n0.122208 0.508767 0.368780 F\n0.094864 0.771541 0.392409 F\n0.722418 0.823776 0.422578 F\n0.249419 0.423276 0.591602 F\n0.024359 0.624126 0.021575 F\n0.324347 0.604889 0.768430 F\n0.562136 0.225898 0.833633 F\n0.348755 0.613821 0.258510 F\n0.242794 0.268365 0.891583 F\n0.024973 0.368424 0.534880 F\n0.841928 0.972824 0.082061 F\n0.395829 0.501601 0.158108 F\n0.520752 0.163149 0.055735 F\n0.227091 0.451905 0.088923 F\n0.168680 0.539248 0.932373 F\n0.317617 0.259724 0.347469 F\n0.155888 0.026501 0.916712 F\n0.125428 0.215579 0.050663 F\n0.474200 0.889191 0.513301 F\n0.144434 0.540977 0.702862 F\n0.760287 0.662143 0.555897 F\n0.751208 0.575232 0.409632 F\n0.017858 0.171422 0.338802 F\n0.609796 0.264143 0.402487 F\n0.795430 0.610110 0.772361 F\n0.203238 0.389825 0.227448 F\n0.681588 0.741443 0.652368 F\n0.896882 0.282103 0.448878 F\n0.732255 0.952530 0.589079 F\n0.827307 0.463535 0.067309 F\n0.498112 0.991824 0.130526 F\n0.744390 0.077733 0.666058 F\n0.878119 0.490699 0.631518 F\n0.979964 0.626776 0.465629 F\n0.106004 0.719173 0.550705 F\n0.170831 0.877823 0.478473 F\n0.978395 0.375991 0.979173 F\n0.504892 0.005695 0.868728 F\n0.601103 0.473970 0.582909 F\n0.251123 0.916608 0.825048 F\n0.522446 0.677701 0.322289 F\n0.144277 0.962775 0.567149 F\n0.890626 0.958891 0.796677 F\n0.574746 0.758636 0.848131 F\n0.554426 0.347905 0.504854 F\n0.557262 0.999752 0.342004 F\n0.372421 0.611070 0.987174 F\n0.749139 0.083751 0.174527 F\n0.058337 0.861388 0.268966 F\n0.098534 0.846960 0.004652 F\n0.446822 0.652934 0.495153 F\n0.904725 0.227773 0.608248 F\n0.279070 0.174444 0.579334 F\n0.871201 0.783818 0.950242 F\n0.013809 0.578640 0.165810 F\n0.833860 0.125355 0.521373 F\n0.473624 0.322106 0.677799 F\n0.983194 0.829099 0.660154 F\n0.325477 0.106227 0.271963 F\n0.256229 0.922900 0.334116 F\n0.900294 0.153963 0.995700 F\n0.437578 0.771315 0.165129 F\n0.026157 0.822431 0.178179 F\n0.120925 0.271006 0.666323 F\n0.776711 0.235497 0.097990 F\n0.877331 0.728136 0.334879 F\n0.649364 0.387446 0.741922 F\n0.572246 0.870624 0.034162 F\n0.533542 0.323692 0.920404 F\n0.510034 0.415369 0.325061 F\n0.109448 0.038973 0.203029 F\n0.624091 0.390476 0.013817 F\n0.280317 0.113123 0.757496 F\n0.242467 0.335258 0.443499 F\n0.474422 0.838480 0.944512 F\n0.430662 0.130113 0.965200 F\n0.443756 0.001952 0.658358 F\n0.974160 0.177534 0.821665 F\n0.795753 0.105426 0.268377 F\n0.597796 0.501709 0.841359 F\n0.678916 0.892029 0.727685 F\n0.467550 0.676358 0.077936 F\n0.488393 0.583481 0.674273 F\n0.691084 0.638293 0.231324 F\n0.202638 0.892940 0.731775 F\n0.860969 0.038959 0.432641 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Na-Sr",
"density": 3.634340255403941,
"density_atomic": 0.07087912270590259,
"volume": 2144.496068760483,
"volume_molar": 8.496353411409386,
"formula_full": "Na12 Sr16 Cr20 F104",
"formula_reduced": "Na3Sr4Cr5F26",
"formula_anonymous": "A3B4C5D26",
"energy": -955.71041483,
"energy_per_atom": -6.287568518618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.68241483,
"band_gap": 3.2848,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0053084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.017000Z",
"spacegroup": 1
},
{
"id": "mp-1197355",
"created_at": "2022-09-04T14:44:11.096057Z",
"structure_string": "Er16 Ni80 B40\n1.0\n0.000000 8.967628 0.000000\n0.000000 0.000000 9.434468\n17.520072 0.000000 0.000000\nEr Ni B\n16 80 40\ndirect\n0.124020 0.859013 0.277929 Er\n0.375980 0.140987 0.777929 Er\n0.624020 0.640987 0.722071 Er\n0.875980 0.359013 0.222071 Er\n0.875980 0.140987 0.722071 Er\n0.624020 0.859013 0.222071 Er\n0.375980 0.359013 0.277929 Er\n0.124020 0.640987 0.777929 Er\n0.219871 0.887234 0.480115 Er\n0.280129 0.112766 0.980115 Er\n0.719871 0.612766 0.519885 Er\n0.780129 0.387234 0.019885 Er\n0.780129 0.112766 0.519885 Er\n0.719871 0.887234 0.019885 Er\n0.280129 0.387234 0.480115 Er\n0.219871 0.612766 0.980115 Er\n0.121431 0.962006 0.726929 Ni\n0.378569 0.037994 0.226929 Ni\n0.621431 0.537994 0.273071 Ni\n0.878569 0.462006 0.773071 Ni\n0.878569 0.037994 0.273071 Ni\n0.621431 0.962006 0.773071 Ni\n0.378569 0.462006 0.726929 Ni\n0.121431 0.537994 0.226929 Ni\n0.126327 0.176251 0.236922 Ni\n0.373673 0.823749 0.736922 Ni\n0.626327 0.323749 0.763078 Ni\n0.873673 0.676251 0.263078 Ni\n0.873673 0.823749 0.763078 Ni\n0.626327 0.176251 0.263078 Ni\n0.373673 0.676251 0.236922 Ni\n0.126327 0.323749 0.736922 Ni\n0.078269 0.886590 0.015815 Ni\n0.421731 0.113410 0.515815 Ni\n0.578269 0.613410 0.984185 Ni\n0.921731 0.386590 0.484185 Ni\n0.921731 0.113410 0.984185 Ni\n0.578269 0.886590 0.484185 Ni\n0.421731 0.386590 0.015815 Ni\n0.078269 0.613410 0.515815 Ni\n0.162028 0.781652 0.627173 Ni\n0.337972 0.218348 0.127173 Ni\n0.662028 0.718348 0.372827 Ni\n0.837972 0.281652 0.872827 Ni\n0.837972 0.218348 0.372827 Ni\n0.662028 0.781652 0.872827 Ni\n0.337972 0.281652 0.627173 Ni\n0.162028 0.718348 0.127173 Ni\n0.176987 0.993920 0.130379 Ni\n0.323013 0.006080 0.630379 Ni\n0.676987 0.506080 0.869621 Ni\n0.823013 0.493920 0.369621 Ni\n0.823013 0.006080 0.869621 Ni\n0.676987 0.993920 0.369621 Ni\n0.323013 0.493920 0.130379 Ni\n0.176987 0.506080 0.630379 Ni\n0.231333 0.893300 0.864967 Ni\n0.268667 0.106700 0.364967 Ni\n0.731333 0.606700 0.135033 Ni\n0.768667 0.393300 0.635033 Ni\n0.768667 0.106700 0.135033 Ni\n0.731333 0.893300 0.635033 Ni\n0.268667 0.393300 0.864967 Ni\n0.231333 0.606700 0.364967 Ni\n0.090609 0.146962 0.849979 Ni\n0.409391 0.853038 0.349979 Ni\n0.590609 0.353038 0.150021 Ni\n0.909391 0.646962 0.650021 Ni\n0.909391 0.853038 0.150021 Ni\n0.590609 0.146962 0.650021 Ni\n0.409391 0.646962 0.849979 Ni\n0.090609 0.353038 0.349979 Ni\n0.042602 0.022091 0.596224 Ni\n0.457398 0.977909 0.096224 Ni\n0.542602 0.477909 0.403776 Ni\n0.957398 0.522091 0.903776 Ni\n0.957398 0.977909 0.403776 Ni\n0.542602 0.022091 0.903776 Ni\n0.457398 0.522091 0.596224 Ni\n0.042602 0.477909 0.096224 Ni\n0.043615 0.218722 0.098404 Ni\n0.456385 0.781278 0.598404 Ni\n0.543615 0.281278 0.901596 Ni\n0.956385 0.718722 0.401596 Ni\n0.956385 0.781278 0.901596 Ni\n0.543615 0.218722 0.401596 Ni\n0.456385 0.718722 0.098404 Ni\n0.043615 0.281278 0.598404 Ni\n0.080604 0.166165 0.468442 Ni\n0.419396 0.833835 0.968442 Ni\n0.580604 0.333835 0.531558 Ni\n0.919396 0.666165 0.031558 Ni\n0.919396 0.833835 0.531558 Ni\n0.580604 0.166165 0.031558 Ni\n0.419396 0.666165 0.468442 Ni\n0.080604 0.333835 0.968442 Ni\n0.976105 0.064025 0.176651 B\n0.523895 0.935975 0.676651 B\n0.476105 0.435975 0.823349 B\n0.023895 0.564025 0.323349 B\n0.023895 0.935975 0.823349 B\n0.476105 0.064025 0.323349 B\n0.523895 0.564025 0.176651 B\n0.976105 0.435975 0.676651 B\n0.166282 0.147780 0.667350 B\n0.333718 0.852220 0.167350 B\n0.666282 0.352220 0.332650 B\n0.833718 0.647780 0.832650 B\n0.833718 0.852220 0.332650 B\n0.666282 0.147780 0.832650 B\n0.333718 0.647780 0.667350 B\n0.166282 0.352220 0.167350 B\n0.048103 0.141259 0.344878 B\n0.451897 0.858741 0.844878 B\n0.548103 0.358741 0.655122 B\n0.951897 0.641259 0.155122 B\n0.951897 0.858741 0.655122 B\n0.548103 0.141259 0.155122 B\n0.451897 0.641259 0.344878 B\n0.048103 0.358741 0.844878 B\n0.212171 0.148203 0.561745 B\n0.287829 0.851797 0.061745 B\n0.712171 0.351797 0.438255 B\n0.787829 0.648203 0.938255 B\n0.787829 0.851797 0.438255 B\n0.712171 0.148203 0.938255 B\n0.287829 0.648203 0.561745 B\n0.212171 0.351797 0.061745 B\n0.038312 0.980932 0.917876 B\n0.461688 0.019068 0.417876 B\n0.538312 0.519068 0.082124 B\n0.961688 0.480932 0.582124 B\n0.961688 0.019068 0.082124 B\n0.538312 0.980932 0.582124 B\n0.461688 0.480932 0.917876 B\n0.038312 0.519068 0.417876 B\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Er",
"Ni",
"B"
],
"chemical_system": "B-Er-Ni",
"density": 8.742559322663379,
"density_atomic": 0.09175041169901385,
"volume": 1482.282177066915,
"volume_molar": 6.5636117031883865,
"formula_full": "Er16 Ni80 B40",
"formula_reduced": "Er2(Ni2B)5",
"formula_anonymous": "A2B5C10",
"energy": -867.53788444,
"energy_per_atom": -6.378955032647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.53788444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.830000Z",
"spacegroup": 61
},
{
"id": "mp-1245141",
"created_at": "2022-09-04T14:42:08.684862Z",
"structure_string": "Ti50 O50\n1.0\n10.794149 0.327021 -0.015996\n0.329934 10.422755 -0.002150\n-0.011904 -0.008003 10.723959\nTi O\n50 50\ndirect\n0.636491 0.110907 0.116253 Ti\n0.628121 0.859604 0.521591 Ti\n0.778092 0.355842 0.547778 Ti\n0.076457 0.021340 0.011829 Ti\n0.216235 0.816490 0.161694 Ti\n0.442622 0.538668 0.931671 Ti\n0.616452 0.397136 0.091484 Ti\n0.184990 0.050913 0.362483 Ti\n0.974514 0.990765 0.251340 Ti\n0.445469 0.559193 0.534195 Ti\n0.568936 0.958757 0.789770 Ti\n0.596915 0.187386 0.586649 Ti\n0.843080 0.032277 0.821130 Ti\n0.073569 0.856925 0.493498 Ti\n0.400758 0.247543 0.141118 Ti\n0.299264 0.427624 0.694700 Ti\n0.837545 0.682143 0.401792 Ti\n0.623954 0.755696 0.961571 Ti\n0.218527 0.684219 0.924961 Ti\n0.232389 0.692582 0.669691 Ti\n0.815643 0.426688 0.292865 Ti\n0.244266 0.510736 0.139736 Ti\n0.674028 0.242370 0.879406 Ti\n0.014717 0.606502 0.592237 Ti\n0.277776 0.929486 0.801468 Ti\n0.602263 0.481016 0.726911 Ti\n0.865547 0.284640 0.053197 Ti\n0.378131 0.205883 0.841239 Ti\n0.422254 0.881689 0.021508 Ti\n0.501205 0.096865 0.363015 Ti\n0.568205 0.865218 0.233776 Ti\n0.548692 0.367256 0.367166 Ti\n0.469048 0.744177 0.724231 Ti\n0.008276 0.821134 0.754784 Ti\n0.166969 0.392975 0.920197 Ti\n0.330871 0.219910 0.529263 Ti\n0.911120 0.316256 0.790568 Ti\n0.037919 0.271282 0.271437 Ti\n0.020067 0.694867 0.233243 Ti\n0.740763 0.645934 0.159934 Ti\n0.052457 0.308715 0.562593 Ti\n0.470053 0.624634 0.179295 Ti\n0.301201 0.707907 0.373710 Ti\n0.817439 0.900247 0.048360 Ti\n0.365104 0.938892 0.548422 Ti\n0.864849 0.072158 0.529929 Ti\n0.148341 0.164545 0.755043 Ti\n0.774776 0.615518 0.626125 Ti\n0.181880 0.497876 0.412302 Ti\n0.747609 0.165546 0.328329 Ti\n0.375148 0.744685 0.549927 O\n0.139378 0.458882 0.588931 O\n0.177654 0.555965 0.799837 O\n0.904868 0.686679 0.725461 O\n0.164969 0.000643 0.188005 O\n0.446008 0.256115 0.683154 O\n0.493569 0.909468 0.407038 O\n0.020905 0.036382 0.441668 O\n0.247603 0.301186 0.061353 O\n0.605993 0.929295 0.064363 O\n0.426436 0.451819 0.111476 O\n0.678447 0.096918 0.739494 O\n0.997617 0.163579 0.125933 O\n0.593839 0.657447 0.600867 O\n0.908054 0.292738 0.403953 O\n0.517509 0.218105 0.999719 O\n0.910872 0.453838 0.642556 O\n0.729460 0.332898 0.729737 O\n0.230506 0.881876 0.977594 O\n0.690129 0.757460 0.318087 O\n0.574059 0.635094 0.837955 O\n0.794904 0.009555 0.208100 O\n0.787152 0.459244 0.112292 O\n0.130800 0.660678 0.083569 O\n0.464144 0.571938 0.351480 O\n0.994054 0.570194 0.387584 O\n0.964753 0.905509 0.924376 O\n0.151534 0.410653 0.256349 O\n0.779323 0.112738 0.988749 O\n0.352692 0.390912 0.869960 O\n0.729152 0.885980 0.870074 O\n0.420610 0.022279 0.882745 O\n0.156754 0.682403 0.488522 O\n0.398767 0.807157 0.206281 O\n0.884464 0.733668 0.114390 O\n0.765239 0.521094 0.453917 O\n0.586440 0.391546 0.548124 O\n0.345157 0.408056 0.504795 O\n0.945303 0.823987 0.353626 O\n0.283437 0.077294 0.656316 O\n0.406931 0.267750 0.321229 O\n0.907148 0.948076 0.659119 O\n0.985712 0.379068 0.940884 O\n0.447590 0.067889 0.183772 O\n0.912052 0.212519 0.627904 O\n0.690403 0.035284 0.478484 O\n0.156467 0.883248 0.655934 O\n0.598269 0.415681 0.905742 O\n0.165096 0.227939 0.436016 O\n0.996157 0.137648 0.847878 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.399293330819819,
"density_atomic": 0.08296432456465894,
"volume": 1205.3373606635485,
"volume_molar": 7.258711249202776,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -901.79777134,
"energy_per_atom": -9.0179777134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.44777134,
"band_gap": 0.0163000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.117000Z",
"spacegroup": 1
},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
"structure_string": "Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 H\n0.690360 0.502840 0.290031 H\n0.309640 0.497160 0.709969 H\n0.509944 0.521562 0.292300 H\n0.490056 0.478438 0.707700 H\n0.528481 0.415101 0.048093 H\n0.471519 0.584899 0.951907 H\n0.470514 0.517803 0.111036 H\n0.529486 0.482197 0.888964 H\n0.658732 0.511534 0.118287 H\n0.341268 0.488466 0.881713 H\n0.215837 0.436303 0.052034 H\n0.784163 0.563697 0.947966 H\n0.035962 0.351323 0.045667 H\n0.964038 0.648677 0.954333 H\n0.121047 0.432133 0.136539 H\n0.878953 0.567867 0.863461 H\n0.356368 0.248807 0.987733 H\n0.643632 0.751193 0.012267 H\n0.303256 0.112566 0.015642 H\n0.696744 0.887434 0.984358 H\n0.170825 0.172631 0.964959 H\n0.829175 0.827369 0.035041 H\n0.072092 0.059214 0.127330 H\n0.927908 0.940786 0.872670 H\n0.016128 0.168490 0.187680 H\n0.983872 0.831510 0.812320 H\n0.958582 0.139859 0.085930 H\n0.041418 0.860141 0.914070 H\n0.456870 0.388799 0.526943 H\n0.543130 0.611201 0.473057 H\n0.548666 0.285138 0.555945 H\n0.451334 0.714862 0.444055 H\n0.597270 0.352535 0.473546 H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Li",
"Yb",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Yb",
"density": 1.1568842797511147,
"density_atomic": 0.08746382446076999,
"volume": 1897.927526304955,
"volume_molar": 6.885293202221109,
"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
"formula_reduced": "LiYbSi6H54(C6N)3",
"formula_anonymous": "ABC3D6E18F54",
"energy": -869.4886110000001,
"energy_per_atom": -5.237883198795181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.322611,
"band_gap": 3.2962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1478039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.819000Z",
"spacegroup": 2
},
{
"id": "mp-12183",
"created_at": "2022-09-04T14:42:19.754064Z",
"structure_string": "K8 B40 O64\n1.0\n8.604866 0.000000 0.000000\n0.000000 8.638808 0.000000\n0.000000 0.000000 21.721147\nK B O\n8 40 64\ndirect\n0.604419 0.398577 0.123776 K\n0.104419 0.101423 0.876224 K\n0.395581 0.898577 0.376224 K\n0.895581 0.601423 0.623776 K\n0.395581 0.601423 0.876224 K\n0.895581 0.898577 0.123776 K\n0.604419 0.101423 0.623776 K\n0.104419 0.398577 0.376224 K\n0.533097 0.002529 0.201557 B\n0.033097 0.497471 0.798443 B\n0.466903 0.502529 0.298443 B\n0.966903 0.997471 0.701557 B\n0.466903 0.997471 0.798443 B\n0.966903 0.502529 0.201557 B\n0.533097 0.497471 0.701557 B\n0.033097 0.002529 0.298443 B\n0.532598 0.245279 0.266834 B\n0.032598 0.254721 0.733166 B\n0.467402 0.745279 0.233166 B\n0.967402 0.754721 0.766834 B\n0.467402 0.754721 0.733166 B\n0.967402 0.745279 0.266834 B\n0.532598 0.254721 0.766834 B\n0.032598 0.245279 0.233166 B\n0.960130 0.218948 0.016259 B\n0.460130 0.281052 0.983741 B\n0.039870 0.718948 0.483741 B\n0.539870 0.781052 0.516259 B\n0.039870 0.781052 0.983741 B\n0.539870 0.718948 0.016259 B\n0.960130 0.281052 0.516259 B\n0.460130 0.218948 0.483741 B\n0.714447 0.300651 0.453099 B\n0.214447 0.199349 0.546901 B\n0.285553 0.800651 0.046901 B\n0.785553 0.699349 0.953099 B\n0.285553 0.699349 0.546901 B\n0.785553 0.800651 0.453099 B\n0.714447 0.199349 0.953099 B\n0.214447 0.300651 0.046901 B\n0.502065 0.302681 0.375986 B\n0.002065 0.197319 0.624014 B\n0.497935 0.802681 0.124014 B\n0.997935 0.697319 0.875986 B\n0.497935 0.697319 0.624014 B\n0.997935 0.802681 0.375986 B\n0.502065 0.197319 0.875986 B\n0.002065 0.302681 0.124014 B\n0.559896 0.156487 0.214853 O\n0.059896 0.343513 0.785147 O\n0.440104 0.656487 0.285147 O\n0.940104 0.843513 0.714853 O\n0.440104 0.843513 0.785147 O\n0.940104 0.656487 0.214853 O\n0.559896 0.343513 0.714853 O\n0.059896 0.156487 0.285147 O\n0.530417 0.404471 0.254109 O\n0.030417 0.095529 0.745891 O\n0.469583 0.904471 0.245891 O\n0.969583 0.595529 0.754109 O\n0.469583 0.595529 0.745891 O\n0.969583 0.904471 0.254109 O\n0.530417 0.095529 0.754109 O\n0.030417 0.404471 0.245891 O\n0.616689 0.239415 0.498308 O\n0.116689 0.260585 0.501692 O\n0.383311 0.739415 0.001692 O\n0.883311 0.760585 0.998308 O\n0.383311 0.760585 0.501692 O\n0.883311 0.739415 0.498308 O\n0.616689 0.260585 0.998308 O\n0.116689 0.239415 0.001692 O\n0.870248 0.324714 0.466314 O\n0.370248 0.175286 0.533686 O\n0.129752 0.824714 0.033686 O\n0.629752 0.675286 0.966314 O\n0.129752 0.675286 0.533686 O\n0.629752 0.824714 0.466314 O\n0.870248 0.175286 0.966314 O\n0.370248 0.324714 0.033686 O\n0.928096 0.448968 0.144790 O\n0.428096 0.051032 0.855210 O\n0.071904 0.948968 0.355210 O\n0.571904 0.551032 0.644790 O\n0.071904 0.551032 0.855210 O\n0.571904 0.948968 0.144790 O\n0.928096 0.051032 0.644790 O\n0.428096 0.448968 0.355210 O\n0.905161 0.235607 0.074373 O\n0.405161 0.264393 0.925627 O\n0.094839 0.735607 0.425627 O\n0.594839 0.764393 0.574373 O\n0.094839 0.764393 0.925627 O\n0.594839 0.735607 0.074373 O\n0.905161 0.264393 0.574373 O\n0.405161 0.235607 0.425627 O\n0.508550 0.189524 0.324192 O\n0.008550 0.310476 0.675808 O\n0.491450 0.689524 0.175808 O\n0.991450 0.810476 0.824192 O\n0.491450 0.810476 0.675808 O\n0.991450 0.689524 0.324192 O\n0.508550 0.310476 0.824192 O\n0.008550 0.189524 0.175808 O\n0.661878 0.336324 0.396457 O\n0.161878 0.163676 0.603543 O\n0.338122 0.836324 0.103543 O\n0.838122 0.663676 0.896457 O\n0.338122 0.663676 0.603543 O\n0.838122 0.836324 0.396457 O\n0.661878 0.163676 0.896457 O\n0.161878 0.336324 0.103543 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 1.8194595057743084,
"density_atomic": 0.06936451188477974,
"volume": 1614.6585185525616,
"volume_molar": 8.681875783979105,
"formula_full": "K8 B40 O64",
"formula_reduced": "KB5O8",
"formula_anonymous": "AB5C8",
"energy": -911.24864512,
"energy_per_atom": -8.136148617142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.28064512,
"band_gap": 5.413600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.928000Z",
"spacegroup": 61
}
]
}