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=-nsites&page=37",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=35",
"results": [
{
"id": "mp-1201590",
"created_at": "2022-09-04T14:40:28.169964Z",
"structure_string": "Ca8 P16 H80 N16 O64\n1.0\n17.190895 0.000000 0.000000\n0.000000 10.952843 0.000000\n0.000000 0.000000 9.670549\nCa P H N O\n8 16 80 16 64\ndirect\n0.850575 0.220404 0.503968 Ca\n0.649425 0.279596 0.003968 Ca\n0.350575 0.279596 0.496032 Ca\n0.149425 0.220404 0.996032 Ca\n0.149425 0.779596 0.496032 Ca\n0.350575 0.720404 0.996032 Ca\n0.649425 0.720404 0.503968 Ca\n0.850575 0.779596 0.003968 Ca\n0.881753 0.944066 0.693874 P\n0.618247 0.555934 0.193874 P\n0.381753 0.555934 0.306126 P\n0.118247 0.944066 0.806126 P\n0.118247 0.055934 0.306126 P\n0.381753 0.444066 0.806126 P\n0.618247 0.444066 0.693874 P\n0.881753 0.055934 0.193874 P\n0.000000 0.139580 0.750000 P\n0.500000 0.360420 0.250000 P\n0.000000 0.860420 0.250000 P\n0.500000 0.639580 0.750000 P\n0.000000 0.255144 0.250000 P\n0.500000 0.244856 0.750000 P\n0.000000 0.744856 0.750000 P\n0.500000 0.755144 0.250000 P\n0.966108 0.836638 0.545320 H\n0.533892 0.663362 0.045320 H\n0.466108 0.663362 0.454680 H\n0.033892 0.836638 0.954680 H\n0.033892 0.163362 0.454680 H\n0.466108 0.336638 0.954680 H\n0.533892 0.336638 0.545320 H\n0.966108 0.163362 0.045320 H\n0.909333 0.043159 0.897441 H\n0.590667 0.456841 0.397441 H\n0.409333 0.456841 0.102559 H\n0.090667 0.043159 0.602559 H\n0.090667 0.956841 0.102559 H\n0.409333 0.543159 0.602559 H\n0.590667 0.543159 0.897441 H\n0.909333 0.956841 0.397441 H\n0.730065 0.424152 0.440826 H\n0.769935 0.075848 0.940826 H\n0.230065 0.075848 0.559174 H\n0.269935 0.424152 0.059174 H\n0.269935 0.575848 0.559174 H\n0.230065 0.924152 0.059174 H\n0.769935 0.924152 0.440826 H\n0.730065 0.575848 0.940826 H\n0.772639 0.386396 0.301839 H\n0.727361 0.113604 0.801839 H\n0.272639 0.113604 0.698161 H\n0.227361 0.386396 0.198161 H\n0.227361 0.613604 0.698161 H\n0.272639 0.886396 0.198161 H\n0.727361 0.886396 0.301839 H\n0.772639 0.613604 0.801839 H\n0.061616 0.505448 0.614723 H\n0.438384 0.994552 0.114723 H\n0.561616 0.994552 0.385277 H\n0.938384 0.505448 0.885277 H\n0.938384 0.494552 0.385277 H\n0.561616 0.005448 0.885277 H\n0.438384 0.005448 0.614723 H\n0.061616 0.494552 0.114723 H\n0.037214 0.366142 0.591926 H\n0.462786 0.133858 0.091926 H\n0.537214 0.133858 0.408074 H\n0.962786 0.366142 0.908074 H\n0.962786 0.633858 0.408074 H\n0.537214 0.866142 0.908074 H\n0.462786 0.866142 0.591926 H\n0.037214 0.633858 0.091926 H\n0.677564 0.100750 0.546224 H\n0.822436 0.399250 0.046224 H\n0.177564 0.399250 0.453776 H\n0.322436 0.100750 0.953776 H\n0.322436 0.899250 0.453776 H\n0.177564 0.600750 0.953776 H\n0.822436 0.600750 0.546224 H\n0.677564 0.899250 0.046224 H\n0.680609 0.225264 0.620018 H\n0.819391 0.274736 0.120018 H\n0.180609 0.274736 0.379982 H\n0.319391 0.225264 0.879982 H\n0.319391 0.774736 0.379982 H\n0.180609 0.725264 0.879982 H\n0.819391 0.725264 0.620018 H\n0.680609 0.774736 0.120018 H\n0.864295 0.371265 0.766401 H\n0.635705 0.128735 0.266401 H\n0.364295 0.128735 0.233599 H\n0.135705 0.371265 0.733599 H\n0.135705 0.628735 0.233599 H\n0.364295 0.871265 0.733599 H\n0.635705 0.871265 0.766401 H\n0.864295 0.628735 0.266401 H\n0.774887 0.359635 0.729582 H\n0.725113 0.140365 0.229582 H\n0.274887 0.140365 0.270418 H\n0.225113 0.359635 0.770418 H\n0.225113 0.640365 0.270418 H\n0.274887 0.859635 0.770418 H\n0.725113 0.859635 0.729582 H\n0.774887 0.640365 0.229582 H\n0.946748 0.837691 0.646541 N\n0.553252 0.662309 0.146541 N\n0.446748 0.662309 0.353459 N\n0.053252 0.837691 0.853459 N\n0.053252 0.162309 0.353459 N\n0.446748 0.337691 0.853459 N\n0.553252 0.337691 0.646541 N\n0.946748 0.162309 0.146541 N\n0.925242 0.048734 0.794359 N\n0.574758 0.451266 0.294359 N\n0.425242 0.451266 0.205641 N\n0.074758 0.048734 0.705641 N\n0.074758 0.951266 0.205641 N\n0.425242 0.548734 0.705641 N\n0.574758 0.548734 0.794359 N\n0.925242 0.951266 0.294359 N\n0.821603 0.883578 0.786237 O\n0.678397 0.616422 0.286237 O\n0.321603 0.616422 0.213763 O\n0.178397 0.883578 0.713763 O\n0.178397 0.116422 0.213763 O\n0.321603 0.383578 0.713763 O\n0.678397 0.383578 0.786237 O\n0.821603 0.116422 0.286237 O\n0.946038 0.322382 0.347549 O\n0.553962 0.177618 0.847549 O\n0.446038 0.177618 0.652451 O\n0.053962 0.322382 0.152451 O\n0.053962 0.677618 0.652451 O\n0.446038 0.822382 0.152451 O\n0.553962 0.822382 0.347549 O\n0.946038 0.677618 0.847549 O\n0.979163 0.209705 0.619566 O\n0.520837 0.290295 0.119566 O\n0.479163 0.290295 0.380434 O\n0.020837 0.209705 0.880434 O\n0.020837 0.790295 0.380434 O\n0.479163 0.709705 0.880434 O\n0.520837 0.709705 0.619566 O\n0.979163 0.790295 0.119566 O\n0.855374 0.003671 0.559706 O\n0.644626 0.496329 0.059706 O\n0.355374 0.496329 0.440294 O\n0.144626 0.003671 0.940294 O\n0.144626 0.996329 0.440294 O\n0.355374 0.503671 0.940294 O\n0.644626 0.503671 0.559706 O\n0.855374 0.996329 0.059706 O\n0.772950 0.376342 0.402653 O\n0.727050 0.123658 0.902653 O\n0.272950 0.123658 0.597347 O\n0.227050 0.376342 0.097347 O\n0.227050 0.623658 0.597347 O\n0.272950 0.876342 0.097347 O\n0.727050 0.876342 0.402653 O\n0.772950 0.623658 0.902653 O\n0.081644 0.422582 0.597443 O\n0.418356 0.077418 0.097443 O\n0.581644 0.077418 0.402557 O\n0.918356 0.422582 0.902557 O\n0.918356 0.577418 0.402557 O\n0.581644 0.922582 0.902557 O\n0.418356 0.922582 0.597443 O\n0.081644 0.577418 0.097443 O\n0.713354 0.155054 0.596405 O\n0.786646 0.344946 0.096405 O\n0.213354 0.344946 0.403595 O\n0.286646 0.155054 0.903595 O\n0.286646 0.844946 0.403595 O\n0.213354 0.655054 0.903595 O\n0.786646 0.655054 0.596405 O\n0.713354 0.844946 0.096405 O\n0.827586 0.342244 0.693880 O\n0.672414 0.157756 0.193880 O\n0.327586 0.157756 0.306120 O\n0.172414 0.342244 0.806120 O\n0.172414 0.657756 0.306120 O\n0.327586 0.842244 0.806120 O\n0.672414 0.842244 0.693880 O\n0.827586 0.657756 0.193880 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Ca",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O-P",
"density": 1.9560561861811052,
"density_atomic": 0.10105116924635628,
"volume": 1820.8596829930764,
"volume_molar": 5.959496366952871,
"formula_full": "Ca8 P16 H80 N16 O64",
"formula_reduced": "CaP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -1121.7860030299998,
"energy_per_atom": -6.0966630599456515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.04200303,
"band_gap": 4.8111,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1155734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.607000Z",
"spacegroup": 60
},
{
"id": "mp-1196498",
"created_at": "2022-09-04T14:44:30.169611Z",
"structure_string": "H108 C36 S8 N12 O20\n1.0\n10.378824 0.000000 0.000000\n0.000000 9.895529 0.000000\n0.000000 7.206361 18.206423\nH C S N O\n108 36 8 12 20\ndirect\n0.172224 0.243826 0.520217 H\n0.327776 0.243826 0.020217 H\n0.827776 0.756174 0.479783 H\n0.672224 0.756174 0.979783 H\n0.341296 0.260667 0.523272 H\n0.158704 0.260667 0.023272 H\n0.658704 0.739333 0.476728 H\n0.841296 0.739333 0.976728 H\n0.242941 0.489172 0.441823 H\n0.257059 0.489172 0.941823 H\n0.757059 0.510828 0.558177 H\n0.742941 0.510828 0.058177 H\n0.147286 0.503947 0.513786 H\n0.352714 0.503947 0.013786 H\n0.852714 0.496053 0.486214 H\n0.647286 0.496053 0.986214 H\n0.317700 0.520121 0.516071 H\n0.182300 0.520121 0.016071 H\n0.682300 0.479879 0.483929 H\n0.817700 0.479879 0.983929 H\n0.334116 0.425257 0.631710 H\n0.165884 0.425257 0.131710 H\n0.665884 0.574743 0.368290 H\n0.834116 0.574743 0.868290 H\n0.340723 0.265993 0.711173 H\n0.159277 0.265993 0.211173 H\n0.659277 0.734007 0.288827 H\n0.840723 0.734007 0.788827 H\n0.556154 0.331876 0.654579 H\n0.943846 0.331876 0.154579 H\n0.443846 0.668124 0.345421 H\n0.056154 0.668124 0.845421 H\n0.510890 0.161982 0.650510 H\n0.989110 0.161982 0.150510 H\n0.489110 0.838018 0.349490 H\n0.010890 0.838018 0.849490 H\n0.502829 0.322870 0.570627 H\n0.997171 0.322870 0.070627 H\n0.497171 0.677130 0.429373 H\n0.002829 0.677130 0.929373 H\n0.180783 0.038625 0.622751 H\n0.319217 0.038625 0.122751 H\n0.819217 0.961375 0.377249 H\n0.680783 0.961375 0.877249 H\n0.349681 0.056305 0.625380 H\n0.150319 0.056305 0.125380 H\n0.650319 0.943695 0.374620 H\n0.849681 0.943695 0.874620 H\n0.267038 0.885646 0.743141 H\n0.232962 0.885646 0.243141 H\n0.732962 0.114354 0.256859 H\n0.767038 0.114354 0.756859 H\n0.337949 0.035256 0.757712 H\n0.162051 0.035256 0.257712 H\n0.662051 0.964744 0.242288 H\n0.837949 0.964744 0.742288 H\n0.167638 0.020470 0.756153 H\n0.332362 0.020470 0.256153 H\n0.832362 0.979530 0.243847 H\n0.667638 0.979530 0.743847 H\n0.119822 0.403070 0.628883 H\n0.380178 0.403070 0.128883 H\n0.880178 0.596930 0.371117 H\n0.619822 0.596930 0.871117 H\n0.125222 0.243126 0.707878 H\n0.374778 0.243126 0.207878 H\n0.874778 0.756874 0.292122 H\n0.625222 0.756874 0.792122 H\n0.915837 0.265103 0.645229 H\n0.584163 0.265103 0.145229 H\n0.084163 0.734897 0.354771 H\n0.415837 0.734897 0.854771 H\n0.989297 0.270361 0.562474 H\n0.510703 0.270361 0.062474 H\n0.010703 0.729639 0.437526 H\n0.489297 0.729639 0.937526 H\n0.995922 0.109591 0.641896 H\n0.504078 0.109591 0.141896 H\n0.004078 0.890409 0.358104 H\n0.495922 0.890409 0.858104 H\n0.122047 0.539355 0.740960 H\n0.377953 0.539355 0.240960 H\n0.877953 0.460645 0.259040 H\n0.622047 0.460645 0.759040 H\n0.209459 0.678967 0.675620 H\n0.290541 0.678967 0.175620 H\n0.790541 0.321033 0.324380 H\n0.709459 0.321033 0.824380 H\n0.908820 0.506034 0.725455 H\n0.591180 0.506034 0.225455 H\n0.091180 0.493966 0.274545 H\n0.408820 0.493966 0.774545 H\n0.818332 0.640079 0.659017 H\n0.681668 0.640079 0.159017 H\n0.181668 0.359921 0.340983 H\n0.318332 0.359921 0.840983 H\n0.726223 0.077227 0.998215 H\n0.773777 0.077227 0.498215 H\n0.273777 0.922773 0.001785 H\n0.226223 0.922773 0.501785 H\n0.844960 0.998997 0.052458 H\n0.655040 0.998997 0.552458 H\n0.155040 0.001003 0.947542 H\n0.344960 0.001003 0.447542 H\n0.906331 0.197082 0.960339 H\n0.593669 0.197082 0.460339 H\n0.093669 0.802918 0.039661 H\n0.406331 0.802918 0.539661 H\n0.250029 0.298749 0.537874 C\n0.249971 0.298749 0.037874 C\n0.749971 0.701251 0.462126 C\n0.750029 0.701251 0.962126 C\n0.238727 0.462354 0.501318 C\n0.261273 0.462354 0.001318 C\n0.761273 0.537646 0.498682 C\n0.738727 0.537646 0.998682 C\n0.353304 0.308231 0.651431 C\n0.146696 0.308231 0.151431 C\n0.646696 0.691769 0.348569 C\n0.853304 0.691769 0.848569 C\n0.487640 0.278216 0.630217 C\n0.012360 0.278216 0.130217 C\n0.512360 0.721784 0.369783 C\n0.987640 0.721784 0.869783 C\n0.259110 0.077785 0.648320 C\n0.240890 0.077785 0.148320 C\n0.740890 0.922215 0.351680 C\n0.759110 0.922215 0.851680 C\n0.257279 0.002436 0.731089 C\n0.242721 0.002436 0.231089 C\n0.742721 0.997564 0.268911 C\n0.757279 0.997564 0.768911 C\n0.119345 0.284171 0.647793 C\n0.380655 0.284171 0.147793 C\n0.880655 0.715829 0.352207 C\n0.619345 0.715829 0.852207 C\n0.999511 0.228615 0.622453 C\n0.500489 0.228615 0.122453 C\n0.000489 0.771385 0.377547 C\n0.499511 0.771385 0.877547 C\n0.014365 0.680059 0.654848 C\n0.485635 0.680059 0.154848 C\n0.985635 0.319941 0.345152 C\n0.514365 0.319941 0.845152 C\n0.011596 0.835712 0.578608 S\n0.488404 0.835712 0.078608 S\n0.988404 0.164288 0.421392 S\n0.511596 0.164288 0.921392 S\n0.017579 0.272542 0.856622 S\n0.482421 0.272542 0.356622 S\n0.982421 0.727458 0.143378 S\n0.517579 0.727458 0.643378 S\n0.245410 0.242171 0.621328 N\n0.254590 0.242171 0.121328 N\n0.754590 0.757829 0.378672 N\n0.745410 0.757829 0.878672 N\n0.123948 0.626545 0.691835 N\n0.376052 0.626545 0.191835 N\n0.876052 0.373455 0.308165 N\n0.623948 0.373455 0.808165 N\n0.906176 0.602650 0.681340 N\n0.593824 0.602650 0.181340 N\n0.093824 0.397350 0.318660 N\n0.406176 0.397350 0.818660 N\n0.815715 0.087331 0.011818 O\n0.684285 0.087331 0.511818 O\n0.184285 0.912669 0.988182 O\n0.315715 0.912669 0.488182 O\n0.970328 0.280069 0.932373 O\n0.529672 0.280069 0.432373 O\n0.029672 0.719931 0.067627 O\n0.470328 0.719931 0.567627 O\n0.906880 0.313961 0.805444 O\n0.593120 0.313961 0.305444 O\n0.093120 0.686039 0.194556 O\n0.406880 0.686039 0.694556 O\n0.061219 0.123296 0.871202 O\n0.438781 0.123296 0.371202 O\n0.938781 0.876704 0.128798 O\n0.561219 0.876704 0.628798 O\n0.121631 0.381001 0.833614 O\n0.378369 0.381001 0.333614 O\n0.878369 0.618999 0.166386 O\n0.621631 0.618999 0.666386 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.1418820285593123,
"density_atomic": 0.09840247706714274,
"volume": 1869.871628073465,
"volume_molar": 6.119907688798247,
"formula_full": "H108 C36 S8 N12 O20",
"formula_reduced": "H27C9S2N3O5",
"formula_anonymous": "A2B3C5D9E27",
"energy": -1020.73928456,
"energy_per_atom": -5.547496111739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.66728456,
"band_gap": 3.7474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.467000Z",
"spacegroup": 14
},
{
"id": "mp-600172",
"created_at": "2022-09-04T14:41:00.691683Z",
"structure_string": "Cu8 H96 C40 S32 N8\n1.0\n11.056477 0.000000 0.000000\n0.000000 11.561969 0.000000\n0.000000 0.000000 16.908583\nCu H C S N\n8 96 40 32 8\ndirect\n0.436431 0.107271 0.492839 Cu\n0.436431 0.392729 0.992839 Cu\n0.936431 0.107271 0.007161 Cu\n0.563569 0.892729 0.507161 Cu\n0.936431 0.392729 0.507161 Cu\n0.063569 0.607271 0.492839 Cu\n0.563569 0.607271 0.007161 Cu\n0.063569 0.892729 0.992839 Cu\n0.082258 0.891726 0.221983 H\n0.426764 0.744282 0.176629 H\n0.180449 0.955523 0.695087 H\n0.874774 0.326931 0.184573 H\n0.319551 0.044477 0.195087 H\n0.703434 0.164487 0.825703 H\n0.018620 0.635473 0.930870 H\n0.426764 0.755718 0.676629 H\n0.623237 0.440875 0.429382 H\n0.016539 0.480243 0.919146 H\n0.983460 0.519757 0.080854 H\n0.296566 0.835513 0.174297 H\n0.407569 0.480411 0.783570 H\n0.926764 0.744282 0.323371 H\n0.417742 0.391726 0.221983 H\n0.518620 0.864527 0.069130 H\n0.968292 0.105101 0.296395 H\n0.296566 0.664487 0.674297 H\n0.983460 0.980243 0.580854 H\n0.643747 0.980158 0.199476 H\n0.073236 0.244282 0.176629 H\n0.468292 0.394899 0.703605 H\n0.680449 0.955523 0.804913 H\n0.125226 0.673069 0.815427 H\n0.483461 0.519757 0.419146 H\n0.376763 0.940875 0.070618 H\n0.876763 0.940875 0.429382 H\n0.703434 0.335513 0.325703 H\n0.968292 0.394899 0.796395 H\n0.374774 0.173069 0.815427 H\n0.031708 0.894899 0.703605 H\n0.031708 0.605101 0.203605 H\n0.625226 0.673069 0.684573 H\n0.143747 0.980158 0.300524 H\n0.180449 0.544477 0.195087 H\n0.468292 0.105101 0.203605 H\n0.481380 0.135473 0.930870 H\n0.592431 0.519589 0.216430 H\n0.016539 0.019757 0.419146 H\n0.796566 0.835513 0.325703 H\n0.625226 0.826931 0.184573 H\n0.874774 0.173069 0.684573 H\n0.407569 0.019589 0.283570 H\n0.877968 0.814742 0.233538 H\n0.926764 0.755718 0.823371 H\n0.531708 0.605101 0.296395 H\n0.907569 0.019589 0.216430 H\n0.143747 0.519842 0.800524 H\n0.122032 0.185258 0.766462 H\n0.819551 0.044477 0.304913 H\n0.092431 0.980411 0.783570 H\n0.877968 0.685258 0.733538 H\n0.374774 0.326931 0.315427 H\n0.123237 0.059125 0.570618 H\n0.122032 0.314742 0.266462 H\n0.623237 0.059125 0.929382 H\n0.622032 0.314742 0.233538 H\n0.123237 0.440875 0.070618 H\n0.796566 0.664487 0.825703 H\n0.518620 0.635473 0.569130 H\n0.876763 0.559125 0.929382 H\n0.917742 0.391726 0.278017 H\n0.377968 0.685258 0.766462 H\n0.483461 0.980243 0.919146 H\n0.376763 0.559125 0.570618 H\n0.356253 0.480158 0.300524 H\n0.819551 0.455523 0.804913 H\n0.073236 0.255718 0.676629 H\n0.203434 0.164487 0.674297 H\n0.573236 0.244282 0.323371 H\n0.917742 0.108274 0.778017 H\n0.981380 0.135473 0.569130 H\n0.680449 0.544477 0.304913 H\n0.203434 0.335513 0.174297 H\n0.531708 0.894899 0.796395 H\n0.125226 0.826931 0.315427 H\n0.319551 0.455523 0.695087 H\n0.582258 0.608274 0.778017 H\n0.643747 0.519842 0.699476 H\n0.516540 0.480243 0.580854 H\n0.018620 0.864527 0.430870 H\n0.622032 0.185258 0.733538 H\n0.082258 0.608274 0.721983 H\n0.356253 0.019842 0.800524 H\n0.417742 0.108274 0.721983 H\n0.907569 0.480411 0.716430 H\n0.856253 0.019842 0.699476 H\n0.592431 0.980411 0.716430 H\n0.981380 0.364527 0.069130 H\n0.582258 0.891726 0.278017 H\n0.092431 0.519589 0.283570 H\n0.377968 0.814742 0.266462 H\n0.573236 0.255718 0.823371 H\n0.516540 0.019757 0.080854 H\n0.856253 0.480158 0.199476 H\n0.481380 0.364527 0.430870 H\n0.410753 0.031241 0.219245 C\n0.322256 0.753430 0.450693 C\n0.177744 0.246570 0.950693 C\n0.469307 0.561479 0.593876 C\n0.822256 0.753430 0.049307 C\n0.885227 0.677706 0.798149 C\n0.411854 0.404253 0.286263 C\n0.530693 0.061479 0.906124 C\n0.588146 0.904253 0.213737 C\n0.885227 0.822294 0.298149 C\n0.088146 0.904253 0.286263 C\n0.114773 0.177706 0.701851 C\n0.910753 0.468759 0.780755 C\n0.969307 0.561479 0.906124 C\n0.385227 0.677706 0.701851 C\n0.410753 0.468759 0.719245 C\n0.677744 0.246570 0.549307 C\n0.614773 0.322294 0.298149 C\n0.411854 0.095747 0.786263 C\n0.089247 0.968759 0.719245 C\n0.177744 0.253430 0.450693 C\n0.969307 0.938521 0.406124 C\n0.530693 0.438521 0.406124 C\n0.089247 0.531241 0.219245 C\n0.677744 0.253430 0.049307 C\n0.910753 0.031241 0.280755 C\n0.911854 0.095747 0.713737 C\n0.030693 0.438521 0.093876 C\n0.822256 0.746570 0.549307 C\n0.030693 0.061479 0.593876 C\n0.469307 0.938521 0.093876 C\n0.322256 0.746570 0.950693 C\n0.088146 0.595747 0.786263 C\n0.614773 0.177706 0.798149 C\n0.588146 0.595747 0.713737 C\n0.114773 0.322294 0.201851 C\n0.385227 0.822294 0.201851 C\n0.911854 0.404253 0.213737 C\n0.589247 0.968759 0.780755 C\n0.589247 0.531241 0.280755 C\n0.533431 0.273265 0.080728 S\n0.615852 0.055169 0.425734 S\n0.275015 0.346521 0.910172 S\n0.384148 0.555169 0.074266 S\n0.275015 0.153479 0.410172 S\n0.966569 0.726735 0.580728 S\n0.240876 0.170143 0.028960 S\n0.759124 0.670143 0.471040 S\n0.224985 0.846521 0.910172 S\n0.259124 0.829857 0.528960 S\n0.775015 0.153479 0.089828 S\n0.466569 0.726735 0.919272 S\n0.884148 0.555169 0.425734 S\n0.240876 0.329857 0.528960 S\n0.384148 0.944831 0.574266 S\n0.115852 0.055169 0.074266 S\n0.259124 0.670143 0.028960 S\n0.224985 0.653479 0.410172 S\n0.740876 0.170143 0.471040 S\n0.775015 0.346521 0.589828 S\n0.033431 0.273265 0.419272 S\n0.740876 0.329857 0.971040 S\n0.759124 0.829857 0.971040 S\n0.966569 0.773265 0.080728 S\n0.533431 0.226735 0.580728 S\n0.615852 0.444831 0.925734 S\n0.033431 0.226735 0.919272 S\n0.724985 0.846521 0.589828 S\n0.884148 0.944831 0.925734 S\n0.115852 0.444831 0.574266 S\n0.466569 0.773265 0.419272 S\n0.724985 0.653479 0.089828 S\n0.463270 0.575632 0.682321 N\n0.963270 0.924368 0.317679 N\n0.463270 0.924368 0.182321 N\n0.536730 0.075632 0.817679 N\n0.036730 0.075632 0.682321 N\n0.536730 0.424368 0.317679 N\n0.036730 0.424368 0.182321 N\n0.963270 0.575632 0.817679 N\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 1.7083148602897298,
"density_atomic": 0.08512596376888378,
"volume": 2161.5026938145256,
"volume_molar": 7.074387758299052,
"formula_full": "Cu8 H96 C40 S32 N8",
"formula_reduced": "CuH12C5S4N",
"formula_anonymous": "ABC4D5E12",
"energy": -963.79828651,
"energy_per_atom": -5.238034165815217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.81428651,
"band_gap": 1.0149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.652000Z",
"spacegroup": 61
},
{
"id": "mp-1199996",
"created_at": "2022-09-04T14:39:24.588420Z",
"structure_string": "Na4 B28 H72 O80\n1.0\n10.211413 0.000000 -2.386624\n0.000000 13.037100 0.000000\n0.659078 0.000000 15.513161\nNa B H O\n4 28 72 80\ndirect\n0.947188 0.961025 0.615655 Na\n0.052812 0.461025 0.884345 Na\n0.052812 0.038975 0.384345 Na\n0.947188 0.538975 0.115655 Na\n0.145672 0.818468 0.814114 B\n0.854328 0.318468 0.685886 B\n0.854328 0.181532 0.185886 B\n0.145672 0.681532 0.314114 B\n0.054166 0.875989 0.937037 B\n0.945834 0.375989 0.562963 B\n0.945834 0.124011 0.062963 B\n0.054166 0.624011 0.437038 B\n0.126939 0.000149 0.839776 B\n0.873061 0.500149 0.660224 B\n0.873061 0.999851 0.160224 B\n0.126939 0.499851 0.339776 B\n0.289794 0.108080 0.788620 B\n0.710206 0.608080 0.711380 B\n0.710206 0.891920 0.211380 B\n0.289794 0.391920 0.288620 B\n0.262764 0.955066 0.683675 B\n0.737236 0.455066 0.816325 B\n0.737236 0.044934 0.316325 B\n0.262764 0.544934 0.183675 B\n0.317485 0.769415 0.734022 B\n0.682515 0.269415 0.765978 B\n0.682515 0.230585 0.265978 B\n0.317485 0.730585 0.234022 B\n0.553371 0.661983 0.429019 B\n0.446629 0.161983 0.070981 B\n0.446629 0.338017 0.570981 B\n0.553371 0.838017 0.929019 B\n0.869331 0.166493 0.556786 H\n0.130669 0.666493 0.943214 H\n0.130669 0.833507 0.443214 H\n0.869331 0.333507 0.056786 H\n0.827064 0.086215 0.478768 H\n0.172936 0.586215 0.021232 H\n0.172936 0.913785 0.521232 H\n0.827064 0.413785 0.978768 H\n0.645139 0.953759 0.613252 H\n0.354861 0.453759 0.886748 H\n0.354861 0.046241 0.386748 H\n0.645139 0.546241 0.113252 H\n0.674677 0.835558 0.634067 H\n0.325323 0.335558 0.865933 H\n0.325323 0.164442 0.365933 H\n0.674677 0.664442 0.134067 H\n0.818213 0.914023 0.431321 H\n0.181787 0.414023 0.068679 H\n0.181787 0.085977 0.568679 H\n0.818213 0.585977 0.931321 H\n0.767062 0.872279 0.515613 H\n0.232938 0.372279 0.984387 H\n0.232938 0.127721 0.484387 H\n0.767062 0.627721 0.015613 H\n0.974138 0.743885 0.630599 H\n0.025862 0.243885 0.869401 H\n0.025862 0.256115 0.369401 H\n0.974138 0.756115 0.130599 H\n0.879149 0.763589 0.692568 H\n0.120851 0.263589 0.807432 H\n0.120851 0.236411 0.307432 H\n0.879149 0.736411 0.192568 H\n0.835328 0.007283 0.756566 H\n0.164672 0.507283 0.743434 H\n0.164672 0.992717 0.243434 H\n0.835328 0.492717 0.256566 H\n0.877835 0.117940 0.739728 H\n0.122165 0.617940 0.760272 H\n0.122165 0.882060 0.260272 H\n0.877835 0.382060 0.239728 H\n0.984771 0.915697 0.040816 H\n0.015229 0.415697 0.459184 H\n0.015229 0.084303 0.959184 H\n0.984771 0.584303 0.540816 H\n0.435104 0.206255 0.787051 H\n0.564896 0.706255 0.712949 H\n0.564896 0.793745 0.212949 H\n0.435104 0.293745 0.287051 H\n0.406233 0.637303 0.773907 H\n0.593767 0.137303 0.726093 H\n0.593767 0.362697 0.226093 H\n0.406233 0.862697 0.273907 H\n0.591781 0.513869 0.426596 H\n0.408219 0.013869 0.073404 H\n0.408219 0.486131 0.573404 H\n0.591781 0.986131 0.926596 H\n0.398460 0.708106 0.470655 H\n0.601540 0.208106 0.029345 H\n0.601540 0.291894 0.529345 H\n0.398460 0.791894 0.970655 H\n0.685017 0.781331 0.427304 H\n0.314983 0.281331 0.072696 H\n0.314983 0.218669 0.572696 H\n0.685017 0.718669 0.927304 H\n0.474548 0.027942 0.670923 H\n0.525452 0.527942 0.829077 H\n0.525452 0.972058 0.329077 H\n0.474548 0.472058 0.170923 H\n0.498822 0.109598 0.602132 H\n0.501178 0.609598 0.897868 H\n0.501178 0.890402 0.397868 H\n0.498822 0.390402 0.102132 H\n0.828652 0.099541 0.542556 O\n0.171348 0.599541 0.957444 O\n0.171348 0.900459 0.457444 O\n0.828652 0.400459 0.042556 O\n0.710731 0.898892 0.613786 O\n0.289269 0.398892 0.886214 O\n0.289269 0.101108 0.386214 O\n0.710731 0.601108 0.113786 O\n0.812350 0.850251 0.467602 O\n0.187650 0.350251 0.032398 O\n0.187650 0.149749 0.532398 O\n0.812350 0.649749 0.967602 O\n0.960965 0.788428 0.679047 O\n0.039035 0.288428 0.820953 O\n0.039035 0.211572 0.320953 O\n0.960965 0.711572 0.179047 O\n0.169244 0.975153 0.616235 O\n0.830756 0.475153 0.883765 O\n0.830756 0.024847 0.383765 O\n0.169244 0.524847 0.116235 O\n0.911504 0.047698 0.750634 O\n0.088496 0.547698 0.749366 O\n0.088496 0.952302 0.249366 O\n0.911504 0.452302 0.250634 O\n0.148302 0.919159 0.786923 O\n0.851698 0.419159 0.713077 O\n0.851698 0.080841 0.213077 O\n0.148302 0.580841 0.286923 O\n0.071175 0.978413 0.912661 O\n0.928825 0.478413 0.587339 O\n0.928825 0.021587 0.087339 O\n0.071175 0.521587 0.412661 O\n0.087418 0.796518 0.885209 O\n0.912582 0.296518 0.614791 O\n0.912582 0.203482 0.114791 O\n0.087418 0.703482 0.385209 O\n0.183055 0.093008 0.830373 O\n0.816945 0.593008 0.669627 O\n0.816945 0.906992 0.169627 O\n0.183055 0.406992 0.330373 O\n0.332824 0.035556 0.737119 O\n0.667176 0.535556 0.762881 O\n0.667176 0.964444 0.262881 O\n0.332824 0.464444 0.237119 O\n0.331140 0.860469 0.695579 O\n0.668860 0.360469 0.804421 O\n0.668860 0.139531 0.304421 O\n0.331140 0.639531 0.195579 O\n0.217905 0.745707 0.781288 O\n0.782095 0.245707 0.718712 O\n0.782095 0.254293 0.218713 O\n0.217905 0.754293 0.281288 O\n0.012553 0.853615 0.012106 O\n0.987447 0.353615 0.487894 O\n0.987447 0.146385 0.987894 O\n0.012553 0.646385 0.512106 O\n0.350332 0.201160 0.807026 O\n0.649668 0.701160 0.692974 O\n0.649668 0.798840 0.192974 O\n0.350332 0.298840 0.307026 O\n0.405884 0.692724 0.729077 O\n0.594116 0.192724 0.770923 O\n0.594116 0.307276 0.270923 O\n0.405884 0.807276 0.229077 O\n0.627947 0.579483 0.412923 O\n0.372053 0.079483 0.087077 O\n0.372053 0.420517 0.587077 O\n0.627947 0.920517 0.912923 O\n0.433794 0.643866 0.453533 O\n0.566206 0.143866 0.046467 O\n0.566206 0.356134 0.546467 O\n0.433794 0.856134 0.953533 O\n0.589920 0.761583 0.419549 O\n0.410080 0.261583 0.080451 O\n0.410080 0.238417 0.580451 O\n0.589920 0.738417 0.919549 O\n0.542365 0.053540 0.640151 O\n0.457635 0.553540 0.859849 O\n0.457635 0.946460 0.359849 O\n0.542365 0.446460 0.140151 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.3910128856340385,
"density_atomic": 0.08821847684139247,
"volume": 2085.7308648710023,
"volume_molar": 6.826393943331368,
"formula_full": "Na4 B28 H72 O80",
"formula_reduced": "NaB7(H9O10)2",
"formula_anonymous": "AB7C18D20",
"energy": -1172.69069029,
"energy_per_atom": -6.373318968967391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.73069029,
"band_gap": 4.2336,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.882000Z",
"spacegroup": 14
},
{
"id": "mp-849788",
"created_at": "2022-09-04T14:44:27.829961Z",
"structure_string": "Ni8 P8 H96 O72\n1.0\n7.313428 0.000000 0.000000\n0.000000 11.315761 0.000000\n0.000000 0.000000 18.525265\nNi P H O\n8 8 96 72\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.199556 0.675394 Ni\n0.500000 0.300444 0.175394 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.699556 0.824606 Ni\n0.000000 0.800444 0.324606 Ni\n0.500000 0.113110 0.857662 P\n0.000000 0.206698 0.312959 P\n0.500000 0.293302 0.812959 P\n0.000000 0.386890 0.357662 P\n0.000000 0.613110 0.642338 P\n0.500000 0.706698 0.187041 P\n0.000000 0.793302 0.687041 P\n0.500000 0.886890 0.142338 P\n0.183399 0.994190 0.681894 H\n0.816601 0.994190 0.681894 H\n0.111781 0.051297 0.866835 H\n0.888219 0.051297 0.866835 H\n0.262582 0.077687 0.743954 H\n0.737418 0.077687 0.743954 H\n0.608153 0.085297 0.631674 H\n0.391847 0.085297 0.631674 H\n0.318379 0.094040 0.164046 H\n0.681621 0.094040 0.164046 H\n0.242758 0.127563 0.424444 H\n0.757242 0.127563 0.424444 H\n0.685309 0.124279 0.984949 H\n0.314691 0.124279 0.984949 H\n0.107945 0.126079 0.539618 H\n0.892055 0.126079 0.539618 H\n0.226562 0.150640 0.063346 H\n0.773438 0.150640 0.063346 H\n0.327152 0.207862 0.486571 H\n0.672848 0.207862 0.486571 H\n0.178363 0.198472 0.182061 H\n0.821637 0.198472 0.182061 H\n0.389878 0.208915 0.303934 H\n0.610122 0.208915 0.303934 H\n0.110122 0.291085 0.803934 H\n0.889878 0.291085 0.803934 H\n0.321637 0.301528 0.682061 H\n0.678363 0.301528 0.682061 H\n0.172848 0.292138 0.986571 H\n0.827152 0.292138 0.986571 H\n0.273438 0.349360 0.563346 H\n0.726562 0.349360 0.563346 H\n0.607945 0.373921 0.039618 H\n0.392055 0.373921 0.039618 H\n0.814691 0.375721 0.484949 H\n0.185309 0.375721 0.484949 H\n0.257242 0.372437 0.924444 H\n0.742758 0.372437 0.924444 H\n0.818379 0.405960 0.664046 H\n0.181621 0.405960 0.664046 H\n0.891847 0.414703 0.131674 H\n0.108153 0.414703 0.131674 H\n0.762582 0.422313 0.243954 H\n0.237418 0.422313 0.243954 H\n0.388219 0.448703 0.366835 H\n0.611781 0.448703 0.366835 H\n0.316601 0.505810 0.181894 H\n0.683399 0.505810 0.181894 H\n0.316601 0.494190 0.818106 H\n0.683399 0.494190 0.818106 H\n0.388219 0.551297 0.633165 H\n0.611781 0.551297 0.633165 H\n0.237418 0.577687 0.756046 H\n0.762582 0.577687 0.756046 H\n0.108153 0.585297 0.868326 H\n0.891847 0.585297 0.868326 H\n0.181621 0.594040 0.335954 H\n0.818379 0.594040 0.335954 H\n0.257242 0.627563 0.075556 H\n0.742758 0.627563 0.075556 H\n0.185309 0.624279 0.515051 H\n0.814691 0.624279 0.515051 H\n0.392055 0.626079 0.960382 H\n0.607945 0.626079 0.960382 H\n0.273438 0.650640 0.436654 H\n0.726562 0.650640 0.436654 H\n0.172848 0.707862 0.013429 H\n0.827152 0.707862 0.013429 H\n0.321637 0.698472 0.317939 H\n0.678363 0.698472 0.317939 H\n0.110122 0.708915 0.196066 H\n0.889878 0.708915 0.196066 H\n0.389878 0.791085 0.696066 H\n0.610122 0.791085 0.696066 H\n0.178363 0.801528 0.817939 H\n0.821637 0.801528 0.817939 H\n0.327152 0.792138 0.513429 H\n0.672848 0.792138 0.513429 H\n0.226562 0.849360 0.936654 H\n0.773438 0.849360 0.936654 H\n0.107945 0.873921 0.460382 H\n0.892055 0.873921 0.460382 H\n0.314691 0.875721 0.015051 H\n0.685309 0.875721 0.015051 H\n0.242758 0.872437 0.575556 H\n0.757242 0.872437 0.575556 H\n0.318379 0.905960 0.835954 H\n0.681621 0.905960 0.835954 H\n0.391847 0.914703 0.368326 H\n0.608153 0.914703 0.368326 H\n0.262582 0.922313 0.256046 H\n0.737418 0.922313 0.256046 H\n0.111781 0.948703 0.133165 H\n0.888219 0.948703 0.133165 H\n0.183399 0.005810 0.318106 H\n0.816601 0.005810 0.318106 H\n0.000000 0.022863 0.891817 O\n0.325349 0.053337 0.827258 O\n0.674651 0.053337 0.827258 O\n0.213273 0.079552 0.693000 O\n0.786727 0.079552 0.693000 O\n0.500000 0.082438 0.598932 O\n0.500000 0.117690 0.940389 O\n0.707121 0.124389 0.475331 O\n0.292879 0.124389 0.475331 O\n0.194538 0.138232 0.011494 O\n0.805462 0.138232 0.011494 O\n0.000000 0.127411 0.571897 O\n0.176735 0.144423 0.340042 O\n0.823265 0.144423 0.340042 O\n0.292389 0.179318 0.152588 O\n0.707611 0.179318 0.152588 O\n0.000000 0.219623 0.230286 O\n0.500000 0.248933 0.284295 O\n0.000000 0.251067 0.784295 O\n0.500000 0.280377 0.730286 O\n0.207611 0.320682 0.652588 O\n0.792389 0.320682 0.652588 O\n0.323265 0.355577 0.840042 O\n0.676735 0.355577 0.840042 O\n0.500000 0.372589 0.071897 O\n0.305462 0.361768 0.511494 O\n0.694538 0.361768 0.511494 O\n0.792879 0.375611 0.975331 O\n0.207121 0.375611 0.975331 O\n0.000000 0.382310 0.440389 O\n0.000000 0.417562 0.098932 O\n0.713273 0.420448 0.193000 O\n0.286727 0.420448 0.193000 O\n0.825349 0.446663 0.327258 O\n0.174651 0.446663 0.327258 O\n0.500000 0.477137 0.391817 O\n0.500000 0.522863 0.608183 O\n0.174651 0.553337 0.672742 O\n0.825349 0.553337 0.672742 O\n0.286727 0.579552 0.807000 O\n0.713273 0.579552 0.807000 O\n0.000000 0.582438 0.901068 O\n0.000000 0.617690 0.559611 O\n0.207121 0.624389 0.024669 O\n0.792879 0.624389 0.024669 O\n0.305462 0.638232 0.488506 O\n0.694538 0.638232 0.488506 O\n0.500000 0.627411 0.928103 O\n0.323265 0.644423 0.159958 O\n0.676735 0.644423 0.159958 O\n0.207611 0.679318 0.347412 O\n0.792389 0.679318 0.347412 O\n0.500000 0.719623 0.269714 O\n0.000000 0.748933 0.215705 O\n0.500000 0.751067 0.715705 O\n0.000000 0.780377 0.769714 O\n0.292389 0.820682 0.847412 O\n0.707611 0.820682 0.847412 O\n0.176735 0.855577 0.659958 O\n0.823265 0.855577 0.659958 O\n0.000000 0.872589 0.428103 O\n0.194538 0.861768 0.988506 O\n0.805462 0.861768 0.988506 O\n0.292879 0.875611 0.524669 O\n0.707121 0.875611 0.524669 O\n0.500000 0.882310 0.059611 O\n0.500000 0.917562 0.401068 O\n0.213273 0.920448 0.307000 O\n0.786727 0.920448 0.307000 O\n0.325349 0.946663 0.172742 O\n0.674651 0.946663 0.172742 O\n0.000000 0.977137 0.108183 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Ni-O-P",
"density": 2.1294912996889988,
"density_atomic": 0.12001862239298407,
"volume": 1533.0954174554506,
"volume_molar": 5.0176719578411335,
"formula_full": "Ni8 P8 H96 O72",
"formula_reduced": "NiP(H4O3)3",
"formula_anonymous": "ABC9D12",
"energy": -1023.51320381,
"energy_per_atom": -5.562571759836957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.72120381,
"band_gap": 4.135400000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8955219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.940000Z",
"spacegroup": 58
},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-1199624",
"created_at": "2022-09-04T14:42:52.580682Z",
"structure_string": "Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 Nb\n0.675451 0.067239 0.359089 Nb\n0.814303 0.567700 0.643135 Nb\n0.171168 0.432300 0.356865 Nb\n0.814303 0.932300 0.643135 Nb\n0.171168 0.067700 0.356865 Nb\n0.957864 0.168803 0.824184 O\n0.133680 0.831197 0.175816 O\n0.957864 0.331197 0.824184 O\n0.133680 0.668803 0.175816 O\n0.407257 0.167528 0.824041 O\n0.583216 0.832472 0.175959 O\n0.407257 0.332472 0.824041 O\n0.583216 0.667528 0.175959 O\n0.157028 0.668736 0.325312 O\n0.831716 0.331264 0.674688 O\n0.157028 0.831264 0.325312 O\n0.831716 0.168736 0.674688 O\n0.707918 0.669509 0.325510 O\n0.382408 0.330491 0.674490 O\n0.707918 0.830491 0.325510 O\n0.382408 0.169509 0.674490 O\n0.987429 0.250000 0.965775 O\n0.021654 0.750000 0.034225 O\n0.512981 0.250000 0.963640 O\n0.549341 0.750000 0.036360 O\n0.256097 0.750000 0.466846 O\n0.789251 0.250000 0.533154 O\n0.738820 0.750000 0.467526 O\n0.271294 0.250000 0.532474 O\n0.908554 0.966638 0.750547 O\n0.158007 0.033362 0.249453 O\n0.908554 0.533362 0.750547 O\n0.158007 0.466638 0.249453 O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 O\n0.318079 0.605377 0.535740 O\n0.782338 0.105377 0.464260 O\n0.318079 0.894623 0.535740 O\n0.920682 0.825129 0.832192 O\n0.088490 0.174871 0.167808 O\n0.920682 0.674871 0.832192 O\n0.088490 0.325129 0.167808 O\n0.451595 0.825091 0.830150 O\n0.621445 0.174909 0.169850 O\n0.451595 0.674909 0.830150 O\n0.621445 0.325091 0.169850 O\n0.199836 0.325125 0.331689 O\n0.868147 0.674875 0.668311 O\n0.199836 0.174875 0.331689 O\n0.868147 0.825125 0.668311 O\n0.674830 0.324377 0.332971 O\n0.341859 0.675623 0.667029 O\n0.674830 0.175623 0.332971 O\n0.341859 0.824377 0.667029 O\n0.729595 0.134834 0.917291 O\n0.812304 0.865166 0.082709 O\n0.729595 0.365166 0.917291 O\n0.812304 0.634834 0.082709 O\n0.479042 0.637935 0.419662 O\n0.059381 0.362065 0.580338 O\n0.479042 0.862065 0.419662 O\n0.059381 0.137935 0.580338 O\n0.246444 0.144399 0.951190 O\n0.295255 0.855601 0.048810 O\n0.246444 0.355601 0.951190 O\n0.295255 0.644399 0.048810 O\n0.994030 0.641616 0.450422 O\n0.543608 0.358384 0.549578 O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Nb",
"O"
],
"chemical_system": "Ba-Na-Nb-O",
"density": 5.090958805260729,
"density_atomic": 0.07036203098922109,
"volume": 2615.0467434373427,
"volume_molar": 8.558793251608307,
"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -1613.80908377,
"energy_per_atom": -8.770701542228261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.36908377,
"band_gap": 2.4877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
"id": "mp-849748",
"created_at": "2022-09-04T14:42:00.243991Z",
"structure_string": "Na8 Mg8 P24 H64 O80\n1.0\n9.148748 0.000000 0.000000\n0.000000 14.843102 0.000000\n0.000000 0.000000 14.963959\nNa Mg P H O\n8 8 24 64 80\ndirect\n0.562774 0.066160 0.341397 Na\n0.937226 0.066160 0.841397 Na\n0.062774 0.433840 0.341397 Na\n0.437226 0.433840 0.841397 Na\n0.562774 0.566160 0.158603 Na\n0.937226 0.566160 0.658603 Na\n0.062774 0.933840 0.158603 Na\n0.437226 0.933840 0.658603 Na\n0.947659 0.046199 0.340281 Mg\n0.552341 0.046199 0.840281 Mg\n0.447659 0.453801 0.340281 Mg\n0.052341 0.453801 0.840281 Mg\n0.552341 0.546199 0.659719 Mg\n0.947659 0.546199 0.159719 Mg\n0.052341 0.953801 0.659719 Mg\n0.447659 0.953801 0.159719 Mg\n0.725697 0.008101 0.029895 P\n0.774303 0.008101 0.529895 P\n0.237967 0.119168 0.223983 P\n0.262033 0.119168 0.723983 P\n0.966088 0.238387 0.468504 P\n0.533912 0.238387 0.968504 P\n0.033912 0.261613 0.968504 P\n0.466088 0.261613 0.468504 P\n0.737967 0.380832 0.223983 P\n0.762033 0.380832 0.723983 P\n0.225697 0.491899 0.029895 P\n0.274303 0.491899 0.529895 P\n0.774303 0.508101 0.970105 P\n0.725697 0.508101 0.470105 P\n0.237967 0.619168 0.276017 P\n0.262033 0.619168 0.776017 P\n0.533912 0.738387 0.531496 P\n0.966088 0.738387 0.031496 P\n0.033912 0.761613 0.531496 P\n0.466088 0.761613 0.031496 P\n0.737967 0.880832 0.276017 P\n0.762033 0.880832 0.776017 P\n0.274303 0.991899 0.970105 P\n0.225697 0.991899 0.470105 P\n0.254939 0.084223 0.458732 H\n0.245061 0.084223 0.958732 H\n0.584926 0.101532 0.533454 H\n0.915074 0.101532 0.033454 H\n0.801303 0.101092 0.198416 H\n0.698697 0.101092 0.698416 H\n0.518449 0.140547 0.077788 H\n0.981551 0.140547 0.577788 H\n0.228443 0.161418 0.140064 H\n0.271557 0.161418 0.640064 H\n0.787318 0.182924 0.266672 H\n0.712682 0.182924 0.766672 H\n0.152878 0.196629 0.336578 H\n0.347122 0.196629 0.836578 H\n0.811800 0.237352 0.469357 H\n0.688200 0.237352 0.969357 H\n0.311800 0.262648 0.469357 H\n0.188200 0.262648 0.969357 H\n0.652878 0.303371 0.336578 H\n0.847122 0.303371 0.836578 H\n0.287318 0.317076 0.266672 H\n0.212682 0.317076 0.766672 H\n0.728443 0.338582 0.140064 H\n0.771557 0.338582 0.640064 H\n0.018449 0.359453 0.077788 H\n0.481551 0.359453 0.577788 H\n0.301303 0.398908 0.198416 H\n0.198697 0.398908 0.698416 H\n0.415074 0.398468 0.033454 H\n0.084926 0.398468 0.533454 H\n0.754939 0.415777 0.458732 H\n0.745061 0.415777 0.958732 H\n0.245061 0.584223 0.541268 H\n0.254939 0.584223 0.041268 H\n0.584926 0.601532 0.966546 H\n0.915074 0.601532 0.466546 H\n0.698697 0.601092 0.801584 H\n0.801303 0.601092 0.301584 H\n0.981551 0.640547 0.922212 H\n0.518449 0.640547 0.422212 H\n0.228443 0.661418 0.359936 H\n0.271557 0.661418 0.859936 H\n0.712682 0.682924 0.733328 H\n0.787318 0.682924 0.233328 H\n0.152878 0.696629 0.163422 H\n0.347122 0.696629 0.663422 H\n0.688200 0.737352 0.530643 H\n0.811800 0.737352 0.030643 H\n0.188200 0.762648 0.530643 H\n0.311800 0.762648 0.030643 H\n0.652878 0.803371 0.163422 H\n0.847122 0.803371 0.663422 H\n0.212682 0.817076 0.733328 H\n0.287318 0.817076 0.233328 H\n0.728443 0.838582 0.359936 H\n0.771557 0.838582 0.859936 H\n0.481551 0.859453 0.922212 H\n0.018449 0.859453 0.422212 H\n0.198697 0.898908 0.801584 H\n0.301303 0.898908 0.301584 H\n0.084926 0.898468 0.966546 H\n0.415074 0.898468 0.466546 H\n0.745061 0.915777 0.541268 H\n0.754939 0.915777 0.041268 H\n0.779102 0.031284 0.431279 O\n0.720898 0.031284 0.931279 O\n0.590342 0.031476 0.084519 O\n0.909658 0.031476 0.584519 O\n0.866098 0.054972 0.074770 O\n0.633902 0.054972 0.574770 O\n0.100460 0.064366 0.240393 O\n0.399540 0.064366 0.740393 O\n0.382858 0.069572 0.228792 O\n0.117142 0.069572 0.728792 O\n0.788097 0.116367 0.261687 O\n0.711903 0.116367 0.761687 O\n0.521059 0.165670 0.458834 O\n0.978941 0.165670 0.958834 O\n0.015785 0.172757 0.395500 O\n0.484215 0.172757 0.895500 O\n0.240972 0.201376 0.294012 O\n0.259028 0.201376 0.794012 O\n0.013852 0.204018 0.565162 O\n0.486148 0.204018 0.065162 O\n0.513852 0.295982 0.565162 O\n0.986148 0.295982 0.065162 O\n0.740972 0.298624 0.294012 O\n0.759028 0.298624 0.794012 O\n0.515785 0.327243 0.395500 O\n0.984215 0.327243 0.895500 O\n0.021059 0.334330 0.458834 O\n0.478941 0.334330 0.958834 O\n0.288097 0.383633 0.261687 O\n0.211903 0.383633 0.761687 O\n0.617142 0.430428 0.728792 O\n0.882858 0.430428 0.228792 O\n0.600460 0.435634 0.240393 O\n0.899540 0.435634 0.740393 O\n0.366098 0.445028 0.074770 O\n0.133902 0.445028 0.574770 O\n0.090342 0.468524 0.084519 O\n0.409658 0.468524 0.584519 O\n0.279102 0.468716 0.431279 O\n0.220898 0.468716 0.931279 O\n0.779102 0.531284 0.068721 O\n0.720898 0.531284 0.568721 O\n0.590342 0.531476 0.415481 O\n0.909658 0.531476 0.915481 O\n0.633902 0.554972 0.925230 O\n0.866098 0.554972 0.425230 O\n0.100460 0.564366 0.259607 O\n0.399540 0.564366 0.759607 O\n0.117142 0.569572 0.771208 O\n0.382858 0.569572 0.271208 O\n0.711903 0.616367 0.738313 O\n0.788097 0.616367 0.238313 O\n0.521059 0.665670 0.041166 O\n0.978941 0.665670 0.541166 O\n0.015785 0.672757 0.104500 O\n0.484215 0.672757 0.604500 O\n0.240972 0.701376 0.205988 O\n0.259028 0.701376 0.705988 O\n0.013852 0.704018 0.934838 O\n0.486148 0.704018 0.434838 O\n0.513852 0.795982 0.934838 O\n0.986148 0.795982 0.434838 O\n0.740972 0.798624 0.205988 O\n0.759028 0.798624 0.705988 O\n0.515785 0.827243 0.104500 O\n0.984215 0.827243 0.604500 O\n0.021059 0.834330 0.041166 O\n0.478941 0.834330 0.541166 O\n0.211903 0.883633 0.738313 O\n0.288097 0.883633 0.238313 O\n0.617142 0.930428 0.771208 O\n0.882858 0.930428 0.271208 O\n0.600460 0.935634 0.259607 O\n0.899540 0.935634 0.759607 O\n0.133902 0.945028 0.925230 O\n0.366098 0.945028 0.425230 O\n0.409658 0.968524 0.915481 O\n0.090342 0.968524 0.415481 O\n0.220898 0.968716 0.568721 O\n0.279102 0.968716 0.068721 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.0153131423623893,
"density_atomic": 0.09054927477159333,
"volume": 2032.042779626144,
"volume_molar": 6.6506780702447275,
"formula_full": "Na8 Mg8 P24 H64 O80",
"formula_reduced": "NaMgP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1112.66815128,
"energy_per_atom": -6.047109517826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.70815128,
"band_gap": 6.4413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.833000Z",
"spacegroup": 61
},
{
"id": "mp-650858",
"created_at": "2022-09-04T14:46:14.536224Z",
"structure_string": "Co24 Ge8 C76 O76\n1.0\n6.423377 -9.025510 0.000000\n6.423377 9.025510 0.000000\n0.000000 0.000000 26.667061\nCo Ge C O\n24 8 76 76\ndirect\n0.202838 0.202838 0.941931 Co\n0.048971 0.484120 0.883976 Co\n0.702838 0.702838 0.558069 Co\n0.697530 0.697530 0.193402 Co\n0.197530 0.197530 0.306598 Co\n0.111491 0.111491 0.402132 Co\n0.951029 0.515880 0.116024 Co\n0.114433 0.114433 0.850533 Co\n0.015880 0.451029 0.383976 Co\n0.451029 0.015880 0.383976 Co\n0.984120 0.548971 0.616024 Co\n0.614433 0.614433 0.649467 Co\n0.515880 0.951029 0.116024 Co\n0.611491 0.611491 0.097868 Co\n0.548971 0.984120 0.616024 Co\n0.385567 0.385567 0.350533 Co\n0.297162 0.297162 0.441931 Co\n0.484120 0.048971 0.883976 Co\n0.885567 0.885567 0.149467 Co\n0.302470 0.302470 0.806598 Co\n0.388509 0.388509 0.902132 Co\n0.797162 0.797162 0.058069 Co\n0.802470 0.802470 0.693402 Co\n0.888509 0.888509 0.597868 Co\n0.161296 0.328680 0.375420 Ge\n0.171320 0.338704 0.875420 Ge\n0.828680 0.661296 0.124580 Ge\n0.671320 0.838704 0.624580 Ge\n0.661296 0.828680 0.124580 Ge\n0.838704 0.671320 0.624580 Ge\n0.338704 0.171320 0.875420 Ge\n0.328680 0.161296 0.375420 Ge\n0.365241 0.515234 0.317373 C\n0.484766 0.634759 0.682627 C\n0.651106 0.800320 0.234022 C\n0.418800 0.839685 0.612281 C\n0.948832 0.099367 0.406337 C\n0.199680 0.348894 0.765978 C\n0.088584 0.456903 0.617476 C\n0.466170 0.466170 0.403903 C\n0.160315 0.581200 0.387719 C\n0.737320 0.583013 0.522699 C\n0.878678 0.469820 0.056240 C\n0.438624 0.438624 0.806568 C\n0.660315 0.081200 0.112281 C\n0.051168 0.900633 0.593663 C\n0.144776 0.565425 0.833149 C\n0.416987 0.262680 0.477301 C\n0.583013 0.737320 0.522699 C\n0.400633 0.551168 0.906337 C\n0.300320 0.151106 0.265978 C\n0.515234 0.365241 0.317373 C\n0.588584 0.956903 0.882524 C\n0.533830 0.533830 0.596097 C\n0.340988 0.340988 0.969023 C\n0.378678 0.969820 0.443760 C\n0.984766 0.134759 0.817373 C\n0.083013 0.237320 0.977301 C\n0.839685 0.418800 0.612281 C\n0.469820 0.878678 0.056240 C\n0.938624 0.938624 0.693432 C\n0.411416 0.043097 0.117476 C\n0.918800 0.339685 0.887719 C\n0.855224 0.434575 0.166851 C\n0.644776 0.065425 0.666851 C\n0.565425 0.144776 0.833149 C\n0.699680 0.848894 0.734022 C\n0.530180 0.121322 0.943760 C\n0.237320 0.083013 0.977301 C\n0.134759 0.984766 0.817373 C\n0.659012 0.659012 0.030977 C\n0.081200 0.660315 0.112281 C\n0.015234 0.865241 0.182627 C\n0.121322 0.530180 0.943760 C\n0.900633 0.051168 0.593663 C\n0.159012 0.159012 0.469023 C\n0.840988 0.840988 0.530977 C\n0.551168 0.400633 0.906337 C\n0.762680 0.916987 0.022699 C\n0.561376 0.561376 0.193432 C\n0.151106 0.300320 0.265978 C\n0.966170 0.966170 0.096097 C\n0.916987 0.762680 0.022699 C\n0.456903 0.088584 0.617476 C\n0.581200 0.160315 0.387719 C\n0.043097 0.411416 0.117476 C\n0.434575 0.855224 0.166851 C\n0.865241 0.015234 0.182627 C\n0.339685 0.918800 0.887719 C\n0.956903 0.588584 0.882524 C\n0.634759 0.484766 0.682627 C\n0.543097 0.911416 0.382524 C\n0.934575 0.355224 0.333149 C\n0.065425 0.644776 0.666851 C\n0.033830 0.033830 0.903903 C\n0.848894 0.699680 0.734022 C\n0.911416 0.543097 0.382524 C\n0.969820 0.378678 0.443760 C\n0.355224 0.934575 0.333149 C\n0.099367 0.948832 0.406337 C\n0.030180 0.621322 0.556240 C\n0.348894 0.199680 0.765978 C\n0.800320 0.651106 0.234022 C\n0.262680 0.416987 0.477301 C\n0.599367 0.448832 0.093663 C\n0.621322 0.030180 0.556240 C\n0.061376 0.061376 0.306568 C\n0.448832 0.599367 0.093663 C\n0.638088 0.397734 0.706096 O\n0.125486 0.363701 0.235957 O\n0.877573 0.877573 0.490262 O\n0.659863 0.900937 0.881023 O\n0.746007 0.334624 0.605945 O\n0.165376 0.753992 0.105945 O\n0.043095 0.043095 0.072769 O\n0.543095 0.543095 0.427231 O\n0.126223 0.708900 0.698136 O\n0.973098 0.973098 0.296815 O\n0.416615 0.659995 0.908315 O\n0.138088 0.897734 0.793904 O\n0.625486 0.863701 0.264043 O\n0.840005 0.083385 0.408315 O\n0.062110 0.666675 0.517380 O\n0.753992 0.165376 0.105945 O\n0.159863 0.400937 0.618977 O\n0.861912 0.102266 0.206096 O\n0.246007 0.834624 0.894055 O\n0.873777 0.291100 0.301864 O\n0.791100 0.373777 0.198136 O\n0.363701 0.125486 0.235957 O\n0.334624 0.746008 0.605945 O\n0.956905 0.956905 0.927231 O\n0.622427 0.622427 0.990262 O\n0.562110 0.166675 0.982620 O\n0.636299 0.874514 0.764043 O\n0.377573 0.377573 0.009738 O\n0.006566 0.256776 0.002820 O\n0.602266 0.361912 0.293904 O\n0.833325 0.437890 0.017380 O\n0.916615 0.159995 0.591685 O\n0.840137 0.599063 0.381023 O\n0.291100 0.873777 0.301864 O\n0.863701 0.625486 0.264043 O\n0.708900 0.126223 0.698136 O\n0.626223 0.208900 0.801864 O\n0.897734 0.138088 0.793904 O\n0.083385 0.840005 0.408315 O\n0.993434 0.743224 0.997180 O\n0.333325 0.937890 0.482620 O\n0.136299 0.374514 0.735957 O\n0.756776 0.506566 0.497180 O\n0.900937 0.659863 0.881023 O\n0.834624 0.246008 0.894055 O\n0.159995 0.916615 0.591685 O\n0.526902 0.526902 0.796815 O\n0.122427 0.122427 0.509738 O\n0.340005 0.583385 0.091685 O\n0.743224 0.993434 0.997180 O\n0.253992 0.665376 0.394055 O\n0.102266 0.861912 0.206096 O\n0.937890 0.333325 0.482620 O\n0.506566 0.756776 0.497180 O\n0.874514 0.636299 0.764043 O\n0.166675 0.562110 0.982620 O\n0.208900 0.626223 0.801864 O\n0.373777 0.791100 0.198136 O\n0.374514 0.136299 0.735957 O\n0.493434 0.243224 0.502820 O\n0.659995 0.416615 0.908315 O\n0.340137 0.099063 0.118977 O\n0.583385 0.340005 0.091685 O\n0.256776 0.006566 0.002820 O\n0.400937 0.159863 0.618977 O\n0.665376 0.253992 0.394055 O\n0.473098 0.473098 0.203185 O\n0.666675 0.062110 0.517380 O\n0.437890 0.833325 0.017380 O\n0.099063 0.340137 0.118977 O\n0.361912 0.602266 0.293904 O\n0.397734 0.638088 0.706096 O\n0.243224 0.493434 0.502820 O\n0.599063 0.840137 0.381023 O\n0.456905 0.456905 0.572769 O\n0.026902 0.026902 0.703185 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Ge-O",
"density": 2.214916590796362,
"density_atomic": 0.059508295229158965,
"volume": 3092.005900882207,
"volume_molar": 10.119834111882206,
"formula_full": "Co24 Ge8 C76 O76",
"formula_reduced": "Co6Ge2(CO)19",
"formula_anonymous": "A2B6C19D19",
"energy": -1420.50588302,
"energy_per_atom": -7.720140668586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1328.98188302,
"band_gap": 2.1904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.530000Z",
"spacegroup": 64
},
{
"id": "mp-867030",
"created_at": "2022-09-04T14:42:13.123196Z",
"structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 Ca\n0.390864 0.376224 0.043077 Ca\n0.890864 0.123776 0.043077 Ca\n0.390864 0.876224 0.456923 Ca\n0.109136 0.376224 0.543077 Ca\n0.609136 0.623776 0.956923 Ca\n0.382887 0.593808 0.796294 Sn\n0.882887 0.406192 0.703706 Sn\n0.617113 0.906192 0.296294 Sn\n0.117113 0.093808 0.203706 Sn\n0.617113 0.406192 0.203706 Sn\n0.117113 0.593808 0.296294 Sn\n0.382887 0.093808 0.703706 Sn\n0.882887 0.906192 0.796294 Sn\n0.321848 0.925982 0.853615 Sn\n0.821848 0.074018 0.646385 Sn\n0.678152 0.574018 0.353615 Sn\n0.178152 0.425982 0.146385 Sn\n0.678152 0.074018 0.146385 Sn\n0.178152 0.925982 0.353615 Sn\n0.321848 0.425982 0.646385 Sn\n0.821848 0.574018 0.853615 Sn\n0.170122 0.928833 0.656619 Sn\n0.670122 0.071167 0.843381 Sn\n0.829878 0.571167 0.156619 Sn\n0.329878 0.428833 0.343381 Sn\n0.829878 0.071167 0.343381 Sn\n0.329878 0.928833 0.156619 Sn\n0.170122 0.428833 0.843381 Sn\n0.670122 0.571167 0.656619 Sn\n0.120430 0.564585 0.980673 Sn\n0.620430 0.435415 0.519327 Sn\n0.879570 0.935415 0.480673 Sn\n0.379570 0.064585 0.019327 Sn\n0.879570 0.435415 0.019327 Sn\n0.379570 0.564585 0.480673 Sn\n0.120430 0.064585 0.519327 Sn\n0.620430 0.935415 0.980673 Sn\n0.106562 0.610020 0.645909 Sn\n0.606562 0.389980 0.854091 Sn\n0.893438 0.889980 0.145909 Sn\n0.393438 0.110020 0.354091 Sn\n0.893438 0.389980 0.354091 Sn\n0.393438 0.610020 0.145909 Sn\n0.106562 0.110020 0.854091 Sn\n0.606562 0.889980 0.645909 Sn\n0.532402 0.570923 0.567613 S\n0.032402 0.429077 0.932387 S\n0.467598 0.929077 0.067613 S\n0.967598 0.070923 0.432387 S\n0.467598 0.429077 0.432387 S\n0.967598 0.570923 0.067613 S\n0.532402 0.070923 0.932387 S\n0.032402 0.929077 0.567613 S\n0.485886 0.744116 0.888955 S\n0.985886 0.255884 0.611045 S\n0.514114 0.755884 0.388955 S\n0.014114 0.244116 0.111045 S\n0.514114 0.255884 0.111045 S\n0.014114 0.744116 0.388955 S\n0.485886 0.244116 0.611045 S\n0.985886 0.755884 0.888955 S\n0.543372 0.533787 0.849813 S\n0.043372 0.466213 0.650187 S\n0.456628 0.966213 0.349813 S\n0.956628 0.033787 0.150187 S\n0.456628 0.466213 0.150187 S\n0.956628 0.533787 0.349813 S\n0.543372 0.033787 0.650187 S\n0.043372 0.966213 0.849813 S\n0.490555 0.817124 0.723989 S\n0.990555 0.182876 0.776011 S\n0.509445 0.682876 0.223989 S\n0.009445 0.317124 0.276012 S\n0.509445 0.182876 0.276012 S\n0.009445 0.817124 0.223989 S\n0.490555 0.317124 0.776011 S\n0.990555 0.682876 0.723989 S\n0.299482 0.744664 0.534199 S\n0.799482 0.255336 0.965801 S\n0.700518 0.755336 0.034199 S\n0.200518 0.244664 0.465801 S\n0.700518 0.255336 0.465801 S\n0.200518 0.744664 0.034199 S\n0.299482 0.244664 0.965801 S\n0.799482 0.755336 0.534199 S\n0.250417 0.798591 0.887369 S\n0.750417 0.201409 0.612631 S\n0.749583 0.701409 0.387369 S\n0.249584 0.298591 0.112631 S\n0.749583 0.201409 0.112631 S\n0.249584 0.798591 0.387369 S\n0.250417 0.298591 0.612631 S\n0.750417 0.701409 0.887369 S\n0.332228 0.945466 0.745985 S\n0.832228 0.054534 0.754015 S\n0.667772 0.554534 0.245985 S\n0.167772 0.445466 0.254015 S\n0.667772 0.054534 0.254015 S\n0.167772 0.945466 0.245985 S\n0.332228 0.445466 0.754015 S\n0.832228 0.554534 0.745985 S\n0.241357 0.570869 0.879836 S\n0.741357 0.429131 0.620164 S\n0.758643 0.929131 0.379836 S\n0.258643 0.070869 0.120164 S\n0.758643 0.429131 0.120164 S\n0.258643 0.570869 0.379836 S\n0.241357 0.070869 0.620164 S\n0.741357 0.929131 0.879836 S\n0.286756 0.869867 0.566801 S\n0.786756 0.130133 0.933199 S\n0.713244 0.630133 0.066801 S\n0.213244 0.369867 0.433199 S\n0.713244 0.130133 0.433199 S\n0.213244 0.869867 0.066801 S\n0.286756 0.369867 0.933199 S\n0.786756 0.630133 0.566801 S\n0.245647 0.663449 0.702550 S\n0.745647 0.336551 0.797450 S\n0.754353 0.836551 0.202550 S\n0.254353 0.163449 0.297450 S\n0.754353 0.336551 0.297450 S\n0.254353 0.663449 0.202550 S\n0.245647 0.163449 0.797450 S\n0.745647 0.836551 0.702550 S\n0.249624 0.519862 0.572795 S\n0.749624 0.480138 0.927205 S\n0.750376 0.980138 0.072795 S\n0.250376 0.019862 0.427205 S\n0.750376 0.480138 0.427205 S\n0.250376 0.519862 0.072795 S\n0.249624 0.019862 0.927205 S\n0.749624 0.980138 0.572795 S\n0.049800 0.805774 0.719884 S\n0.549800 0.194226 0.780116 S\n0.950200 0.694226 0.219884 S\n0.450200 0.305774 0.280116 S\n0.950200 0.194226 0.280116 S\n0.450200 0.805774 0.219884 S\n0.049800 0.305774 0.780116 S\n0.549800 0.694226 0.719884 S\n0.034459 0.677200 0.557186 S\n0.534459 0.322800 0.942814 S\n0.965541 0.822800 0.057186 S\n0.465541 0.177200 0.442814 S\n0.965541 0.322800 0.442814 S\n0.465541 0.677200 0.057186 S\n0.034459 0.177200 0.942814 S\n0.534459 0.822800 0.557186 S\n0.986880 0.624718 0.893361 S\n0.486880 0.375282 0.606639 S\n0.013120 0.875282 0.393361 S\n0.513120 0.124718 0.106639 S\n0.013120 0.375282 0.106639 S\n0.513120 0.624718 0.393361 S\n0.986880 0.124718 0.606639 S\n0.486880 0.875282 0.893361 S\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2181003501308014,
"density_atomic": 0.03705911226606335,
"volume": 4965.040680925777,
"volume_molar": 16.25009448894635,
"formula_full": "Ca32 Sn40 S112",
"formula_reduced": "Ca4Sn5S14",
"formula_anonymous": "A4B5C14",
"energy": -891.2949703300001,
"energy_per_atom": -4.8439944039673914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.95897033,
"band_gap": 0.8258000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.867000Z",
"spacegroup": 61
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 0.263951 0.802956 H\n0.460994 0.167230 0.697044 H\n0.039006 0.236049 0.206236 H\n0.529813 0.793764 0.832770 H\n0.970187 0.302956 0.763951 H\n0.960994 0.197044 0.667230 H\n0.539006 0.706236 0.736049 H\n0.332770 0.293764 0.029813 H\n0.263951 0.802956 0.470187 H\n0.167230 0.697044 0.460994 H\n0.236049 0.206236 0.039006 H\n0.793764 0.832770 0.529813 H\n0.302956 0.763951 0.970187 H\n0.197044 0.667230 0.960994 H\n0.706236 0.736049 0.539006 H\n0.500728 0.316369 0.499768 N\n0.683399 0.183631 0.184360 N\n0.816601 0.500960 0.000232 N\n0.999272 0.999040 0.315640 N\n0.999768 0.816369 0.000728 N\n0.684360 0.683631 0.183399 N\n0.500232 0.000960 0.316601 N\n0.815640 0.499040 0.499272 N\n0.316369 0.499768 0.500728 N\n0.183631 0.184360 0.683399 N\n0.500960 0.000232 0.816601 N\n0.999040 0.315640 0.999272 N\n0.816369 0.000728 0.999768 N\n0.683631 0.183399 0.684360 N\n0.000960 0.316601 0.500232 N\n0.499040 0.499272 0.815640 N\n0.499768 0.500728 0.316369 N\n0.184360 0.683399 0.183631 N\n0.000232 0.816601 0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 O\n0.907558 0.911831 0.249616 O\n0.662215 0.157942 0.250384 O\n0.592442 0.342058 0.504273 O\n0.088169 0.337785 0.495727 O\n0.411831 0.407558 0.749616 O\n0.657942 0.162215 0.750384 O\n0.842058 0.092442 0.004273 O\n0.588169 0.995727 0.837785 O\n0.911831 0.249616 0.907558 O\n0.157942 0.250384 0.662215 O\n0.342058 0.504273 0.592442 O\n0.337785 0.495727 0.088169 O\n0.407558 0.749616 0.411831 O\n0.162215 0.750384 0.657942 O\n0.092442 0.004273 0.842058 O\n0.995727 0.837785 0.588169 O\n0.249616 0.907558 0.911831 O\n0.250384 0.662215 0.157942 O\n0.504273 0.592442 0.342058 O\n0.352154 0.075582 0.473785 O\n0.898203 0.424418 0.276571 O\n0.601797 0.378369 0.026215 O\n0.147846 0.121631 0.223429 O\n0.973785 0.575582 0.852154 O\n0.776571 0.924418 0.398203 O\n0.526215 0.878369 0.101797 O\n0.723429 0.621631 0.647846 O\n0.075582 0.473785 0.352154 O\n0.424418 0.276571 0.898203 O\n0.378369 0.026215 0.601797 O\n0.121631 0.223429 0.147846 O\n0.575582 0.852154 0.973785 O\n0.924418 0.398203 0.776571 O\n0.878369 0.101797 0.526215 O\n0.621631 0.647846 0.723429 O\n0.473785 0.352154 0.075582 O\n0.276571 0.898203 0.424418 O\n0.026215 0.601797 0.378369 O\n0.223429 0.147846 0.121631 O\n0.852154 0.973785 0.575582 O\n0.398203 0.776571 0.924418 O\n0.101797 0.526215 0.878369 O\n0.647846 0.723429 0.621631 O\n0.248944 0.750000 0.498944 O\n0.251056 0.250000 0.001056 O\n0.998944 0.250000 0.748944 O\n0.501056 0.750000 0.751056 O\n0.750000 0.498944 0.248944 O\n0.250000 0.001056 0.251056 O\n0.250000 0.748944 0.998944 O\n0.750000 0.751056 0.501056 O\n0.498944 0.248944 0.750000 O\n0.001056 0.251056 0.250000 O\n0.748944 0.998944 0.250000 O\n0.751056 0.501056 0.750000 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"N",
"O"
],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
"volume": 2446.873296715068,
"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
"energy_per_atom": -6.199606186923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.13232602,
"band_gap": 0.0535999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8099508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
},
{
"id": "mp-700127",
"created_at": "2022-09-04T14:44:06.907951Z",
"structure_string": "Pr10 Mo64 O108\n1.0\n9.424877 0.000000 0.000000\n0.000000 10.978490 -2.070152\n0.000000 0.037010 24.785016\nPr Mo O\n10 64 108\ndirect\n0.012229 0.632609 0.095030 Pr\n0.487771 0.132609 0.595030 Pr\n0.043470 0.023105 0.814431 Pr\n0.500000 0.000000 0.000000 Pr\n0.543470 0.476895 0.685569 Pr\n0.987771 0.367391 0.904970 Pr\n0.456530 0.523105 0.314431 Pr\n0.512229 0.867391 0.404970 Pr\n0.956530 0.976895 0.185569 Pr\n0.000000 0.500000 0.500000 Pr\n0.865339 0.313876 0.743151 Mo\n0.864432 0.604313 0.769201 Mo\n0.365339 0.186124 0.756849 Mo\n0.634074 0.268487 0.176293 Mo\n0.365926 0.731513 0.823707 Mo\n0.147100 0.922115 0.514630 Mo\n0.634661 0.813876 0.243151 Mo\n0.135568 0.395687 0.230799 Mo\n0.152923 0.338823 0.672271 Mo\n0.122954 0.517647 0.358654 Mo\n0.346705 0.365544 0.447442 Mo\n0.859206 0.535173 0.201880 Mo\n0.638285 0.347012 0.520888 Mo\n0.145517 0.804472 0.386197 Mo\n0.647817 0.413175 0.077304 Mo\n0.879045 0.720166 0.893162 Mo\n0.361715 0.652988 0.479112 Mo\n0.140794 0.464827 0.798120 Mo\n0.622954 0.982353 0.141346 Mo\n0.847077 0.661177 0.327729 Mo\n0.379045 0.779834 0.606838 Mo\n0.351071 0.129042 0.199531 Mo\n0.865926 0.768487 0.676293 Mo\n0.851071 0.370958 0.300469 Mo\n0.635568 0.104313 0.269201 Mo\n0.352183 0.586825 0.922696 Mo\n0.141171 0.987599 0.075333 Mo\n0.377046 0.017647 0.858654 Mo\n0.134661 0.686124 0.256849 Mo\n0.364432 0.895687 0.730799 Mo\n0.362729 0.715044 0.045061 Mo\n0.640794 0.035173 0.701880 Mo\n0.623712 0.460747 0.855470 Mo\n0.620955 0.220166 0.393162 Mo\n0.358829 0.487599 0.575333 Mo\n0.645517 0.695528 0.113803 Mo\n0.137271 0.215044 0.545061 Mo\n0.652923 0.161177 0.827729 Mo\n0.138285 0.152988 0.979112 Mo\n0.637271 0.284956 0.954939 Mo\n0.354483 0.304472 0.886197 Mo\n0.647100 0.577885 0.985370 Mo\n0.120955 0.279834 0.106838 Mo\n0.854483 0.195528 0.613803 Mo\n0.653295 0.634456 0.552558 Mo\n0.852183 0.913175 0.577304 Mo\n0.352900 0.422115 0.014630 Mo\n0.861715 0.847012 0.020888 Mo\n0.846705 0.134456 0.052558 Mo\n0.134074 0.231513 0.323707 Mo\n0.147817 0.086825 0.422696 Mo\n0.876288 0.960747 0.355470 Mo\n0.123712 0.039253 0.644530 Mo\n0.148929 0.629042 0.699531 Mo\n0.877046 0.482353 0.641346 Mo\n0.153295 0.865544 0.947442 Mo\n0.858829 0.012401 0.924667 Mo\n0.648929 0.870958 0.800469 Mo\n0.852900 0.077885 0.485370 Mo\n0.347077 0.838823 0.172271 Mo\n0.359206 0.964827 0.298120 Mo\n0.641171 0.512401 0.424667 Mo\n0.376288 0.539253 0.144530 Mo\n0.862729 0.784956 0.454939 Mo\n0.721203 0.188887 0.543142 O\n0.241782 0.144925 0.055481 O\n0.250885 0.388944 0.305616 O\n0.491829 0.835580 0.102910 O\n0.987754 0.744347 0.741966 O\n0.505740 0.617471 0.617548 O\n0.254247 0.686697 0.120733 O\n0.508171 0.164420 0.897090 O\n0.001722 0.264228 0.037520 O\n0.252411 0.160527 0.832555 O\n0.243787 0.432850 0.090160 O\n0.256213 0.932850 0.590160 O\n0.494260 0.382529 0.382452 O\n0.745251 0.230042 0.326435 O\n0.487754 0.755653 0.758034 O\n0.229547 0.845144 0.243980 O\n0.747314 0.391700 0.226921 O\n0.512246 0.244347 0.241966 O\n0.756213 0.567150 0.909840 O\n0.245753 0.186697 0.620733 O\n0.775371 0.956560 0.280023 O\n0.729547 0.654856 0.256020 O\n0.745753 0.313303 0.879267 O\n0.291313 0.018412 0.938514 O\n0.005740 0.882529 0.882452 O\n0.247589 0.660527 0.332555 O\n0.501722 0.235772 0.462480 O\n0.001662 0.192851 0.681744 O\n0.221203 0.311113 0.956858 O\n0.503988 0.179639 0.688813 O\n0.995076 0.848214 0.093724 O\n0.215224 0.984040 0.156468 O\n0.496012 0.820361 0.311187 O\n0.284776 0.484040 0.656468 O\n0.275371 0.543440 0.219977 O\n0.991829 0.664420 0.397090 O\n0.252686 0.608300 0.773079 O\n0.717630 0.051047 0.623931 O\n0.022888 0.082804 0.349917 O\n0.760821 0.422740 0.002319 O\n0.760647 0.768930 0.606005 O\n0.282370 0.948953 0.376069 O\n0.986453 0.587582 0.840984 O\n0.477112 0.582804 0.849917 O\n0.286185 0.876149 0.021020 O\n0.217630 0.448953 0.876069 O\n0.743787 0.067150 0.409840 O\n0.239179 0.577260 -0.002319 O\n0.245251 0.269958 0.173565 O\n0.004924 0.151786 0.906276 O\n0.996012 0.679639 0.188813 O\n0.784776 0.015960 0.843532 O\n0.770453 0.154856 0.756020 O\n0.491441 0.709533 0.975454 O\n0.758218 0.855075 0.944519 O\n0.522888 0.417196 0.150083 O\n0.715224 0.515960 0.343532 O\n0.495076 0.651786 0.406276 O\n0.504924 0.348214 0.593724 O\n0.513547 0.087582 0.340984 O\n0.008559 0.209533 0.475454 O\n0.791313 0.481588 0.561486 O\n0.741782 0.355075 0.444519 O\n0.498338 0.692851 0.181744 O\n0.001718 0.632377 0.634038 O\n0.739179 0.922740 0.502319 O\n0.012246 0.255653 0.258034 O\n0.249115 0.888944 0.805616 O\n0.258218 0.644925 0.555481 O\n0.486453 0.912418 0.659016 O\n0.998282 0.367623 0.365962 O\n0.260647 0.731070 0.893995 O\n0.498282 0.132377 0.134038 O\n0.254749 0.769958 0.673565 O\n0.747589 0.839473 0.167445 O\n0.754247 0.813303 0.379267 O\n0.239353 0.231070 0.393995 O\n0.270453 0.345144 0.743980 O\n0.752411 0.339473 0.667445 O\n0.013547 0.412418 0.159016 O\n0.208687 0.518412 0.438514 O\n0.260821 0.077260 0.497681 O\n0.213815 0.376149 0.521020 O\n0.247314 0.108300 0.273079 O\n0.977112 0.917196 0.650083 O\n0.778797 0.688887 0.043142 O\n0.724629 0.456560 0.780023 O\n0.708687 0.981588 0.061486 O\n0.501718 0.867623 0.865962 O\n0.998278 0.735772 0.962480 O\n0.739353 0.268930 0.106005 O\n0.008171 0.335580 0.602910 O\n0.224629 0.043440 0.719977 O\n0.003988 0.320361 0.811187 O\n0.991441 0.790467 0.524546 O\n0.998338 0.807149 0.318256 O\n0.278797 0.811113 0.456858 O\n0.749115 0.611056 0.694384 O\n0.994260 0.117471 0.117548 O\n0.782370 0.551047 0.123931 O\n0.752686 0.891700 0.726921 O\n0.786185 0.623851 0.478980 O\n0.501662 0.307149 0.818256 O\n0.754749 0.730042 0.826435 O\n0.498278 0.764228 0.537520 O\n0.508559 0.290467 0.024546 O\n0.713815 0.123851 0.978980 O\n0.750885 0.111056 0.194384 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.005302915055274,
"density_atomic": 0.07094823807301757,
"volume": 2565.250455024572,
"volume_molar": 8.488076552094519,
"formula_full": "Pr10 Mo64 O108",
"formula_reduced": "Pr5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1606.93717948,
"energy_per_atom": -8.829325161978021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.81317948,
"band_gap": 0.7964000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9906209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.395000Z",
"spacegroup": 14
}
]
}