HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=27",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=25",
"results": [
{
"id": "oqmd-687898",
"created_at": "2022-09-04T15:52:21.416580Z",
"updated_at": "2022-09-04T15:52:21.416611Z",
"structure_string": "Ba2 P12 H32 N8 O36\n1.0\n10.766518 0.000000 0.000000\n-5.383259 9.324078 0.000000\n0.000000 0.000000 8.903625\nBa H N O P\n2 32 8 36 12\ndirect\n0.333333 0.666667 0.242010 Ba\n0.666667 0.333333 0.742010 Ba\n0.224091 0.311628 0.051540 H\n0.087536 0.775909 0.051540 H\n0.688372 0.912464 0.051540 H\n0.849244 0.057033 0.064140 H\n0.207789 0.150756 0.064140 H\n0.942967 0.792211 0.064140 H\n0.582199 0.237796 0.219731 H\n0.762204 0.344403 0.219731 H\n0.655597 0.417801 0.219731 H\n0.666667 0.333333 0.374191 H\n0.830989 0.037356 0.394317 H\n0.206367 0.169011 0.394317 H\n0.962644 0.793633 0.394317 H\n0.279495 0.340714 0.456668 H\n0.061219 0.720505 0.456668 H\n0.659286 0.938781 0.456668 H\n0.775909 0.087536 0.551540 H\n0.311628 0.224091 0.551540 H\n0.912464 0.688372 0.551540 H\n0.150756 0.207789 0.564140 H\n0.057033 0.849244 0.564140 H\n0.792211 0.942967 0.564140 H\n0.237796 0.582199 0.719731 H\n0.417801 0.655597 0.719731 H\n0.344403 0.762204 0.719731 H\n0.333333 0.666667 0.874191 H\n0.169011 0.206367 0.894317 H\n0.037356 0.830989 0.894317 H\n0.793633 0.962644 0.894317 H\n0.720505 0.061219 0.956668 H\n0.340714 0.279495 0.956668 H\n0.938781 0.659286 0.956668 H\n0.666667 0.333333 0.258224 N\n0.765757 0.001051 0.489489 N\n0.235294 0.234243 0.489489 N\n0.998949 0.764706 0.489489 N\n0.333333 0.666667 0.758224 N\n0.234243 0.235294 0.989489 N\n0.001051 0.765757 0.989489 N\n0.764706 0.998949 0.989489 N\n0.418254 0.555238 0.016955 O\n0.136984 0.581746 0.016955 O\n0.444762 0.863016 0.016955 O\n0.429072 0.053401 0.181386 O\n0.946599 0.375671 0.181386 O\n0.624329 0.570928 0.181386 O\n0.177558 0.370995 0.227002 O\n0.629005 0.806563 0.227002 O\n0.193437 0.822442 0.227002 O\n0.200843 0.066927 0.234339 O\n0.933073 0.133916 0.234339 O\n0.866084 0.799157 0.234339 O\n0.321347 0.006050 0.434662 O\n0.993950 0.315297 0.434662 O\n0.684703 0.678653 0.434662 O\n0.407229 0.540423 0.461132 O\n0.133194 0.592771 0.461132 O\n0.459577 0.866806 0.461132 O\n0.581746 0.136984 0.516955 O\n0.555238 0.418254 0.516955 O\n0.863016 0.444762 0.516955 O\n0.053401 0.429072 0.681386 O\n0.570928 0.624329 0.681386 O\n0.375671 0.946599 0.681386 O\n0.370995 0.177558 0.727002 O\n0.822442 0.193437 0.727002 O\n0.806563 0.629005 0.727002 O\n0.066927 0.200843 0.734339 O\n0.799157 0.866084 0.734339 O\n0.133916 0.933073 0.734339 O\n0.006050 0.321347 0.934662 O\n0.678653 0.684703 0.934662 O\n0.315297 0.993950 0.934662 O\n0.592771 0.133194 0.961132 O\n0.540423 0.407229 0.961132 O\n0.866806 0.459577 0.961132 O\n0.457055 0.006920 0.015453 P\n0.993080 0.450135 0.015453 P\n0.549865 0.542945 0.015453 P\n0.020906 0.291486 0.261873 P\n0.708514 0.729420 0.261873 P\n0.270580 0.979094 0.261873 P\n0.006920 0.457055 0.515453 P\n0.542945 0.549865 0.515453 P\n0.450135 0.993080 0.515453 P\n0.291486 0.020906 0.761873 P\n0.979094 0.270580 0.761873 P\n0.729420 0.708514 0.761873 P\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ba",
"H",
"N",
"O",
"P"
],
"chemical_system": "Ba-H-N-O-P",
"density": 2.5389286760777017,
"density_atomic": 0.10069188716365862,
"volume": 893.8158031909695,
"volume_molar": 5.9807606448094175,
"formula_full": "Ba2 P12 H32 N8 O36",
"formula_reduced": "BaP6H16(N2O9)2",
"formula_anonymous": "AB4C6D16E18",
"formation_energy": -1.7037594494644004,
"spacegroup": 159
},
{
"id": "oqmd-32742",
"created_at": "2022-09-04T15:52:21.170263Z",
"updated_at": "2022-09-04T15:52:21.170295Z",
"structure_string": "Ca6 H48 Cl12 O24\n1.0\n8.630121 0.000000 0.000000\n0.000000 10.007071 0.000000\n-5.288457 0.000000 11.232760\nCa Cl H O\n6 12 48 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.255319 0.456689 0.136800 Ca\n0.744681 0.956689 0.363200 Ca\n0.000000 0.500000 0.500000 Ca\n0.255319 0.043311 0.636800 Ca\n0.744681 0.543311 0.863200 Ca\n0.832691 0.778340 0.007714 Cl\n0.747404 0.142629 0.024731 Cl\n0.175778 0.996911 0.238699 Cl\n0.824222 0.496911 0.261301 Cl\n0.252596 0.642629 0.475269 Cl\n0.167309 0.278340 0.492286 Cl\n0.832691 0.721660 0.507714 Cl\n0.747404 0.357371 0.524731 Cl\n0.175778 0.503089 0.738699 Cl\n0.824222 0.003089 0.761301 Cl\n0.252596 0.857371 0.975269 Cl\n0.167309 0.221660 0.992286 Cl\n0.886024 0.333140 0.048263 H\n0.427724 0.680088 0.062043 H\n0.596317 0.056946 0.109011 H\n0.443778 0.978854 0.116761 H\n0.568972 0.569154 0.123122 H\n0.897775 0.457929 0.124616 H\n0.046365 0.695950 0.141953 H\n0.802659 0.812180 0.161703 H\n0.503817 0.215883 0.182314 H\n0.621805 0.344553 0.220380 H\n0.845832 0.157418 0.222720 H\n0.194241 0.206431 0.245022 H\n0.805759 0.706431 0.254978 H\n0.154168 0.657418 0.277280 H\n0.378195 0.844553 0.279620 H\n0.496183 0.715883 0.317686 H\n0.197341 0.312180 0.338297 H\n0.953635 0.195950 0.358047 H\n0.102225 0.957929 0.375384 H\n0.431028 0.069154 0.376878 H\n0.556222 0.478854 0.383239 H\n0.403683 0.556946 0.390989 H\n0.572276 0.180088 0.437957 H\n0.113976 0.833140 0.451737 H\n0.886024 0.166860 0.548263 H\n0.427724 0.819912 0.562043 H\n0.596317 0.443054 0.609011 H\n0.443778 0.521146 0.616761 H\n0.568972 0.930846 0.623122 H\n0.897775 0.042071 0.624616 H\n0.046365 0.804050 0.641953 H\n0.802659 0.687820 0.661703 H\n0.503817 0.284117 0.682314 H\n0.621805 0.155447 0.720380 H\n0.845832 0.342582 0.722720 H\n0.194241 0.293569 0.745022 H\n0.805759 0.793569 0.754978 H\n0.154168 0.842582 0.777280 H\n0.378195 0.655447 0.779620 H\n0.496183 0.784117 0.817686 H\n0.197341 0.187820 0.838297 H\n0.953635 0.304050 0.858047 H\n0.102225 0.542071 0.875384 H\n0.431028 0.430846 0.876878 H\n0.556222 0.021146 0.883239 H\n0.403683 0.943054 0.890989 H\n0.572276 0.319912 0.937957 H\n0.113976 0.666860 0.951737 H\n0.920259 0.427979 0.056310 O\n0.445150 0.584953 0.082504 O\n0.540634 0.038450 0.162310 O\n0.502584 0.314090 0.190715 O\n0.150763 0.648937 0.197480 O\n0.798423 0.803576 0.239526 O\n0.201577 0.303576 0.260474 O\n0.849237 0.148937 0.302520 O\n0.497416 0.814090 0.309285 O\n0.459366 0.538450 0.337690 O\n0.554850 0.084953 0.417496 O\n0.079741 0.927979 0.443690 O\n0.920259 0.072021 0.556310 O\n0.445150 0.915047 0.582504 O\n0.540634 0.461550 0.662310 O\n0.502584 0.185910 0.690715 O\n0.150763 0.851063 0.697480 O\n0.798423 0.696424 0.739526 O\n0.201577 0.196424 0.760474 O\n0.849237 0.351063 0.802520 O\n0.497416 0.685910 0.809285 O\n0.459366 0.961550 0.837690 O\n0.554850 0.415047 0.917496 O\n0.079741 0.572021 0.943690 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Ca",
"Cl",
"H",
"O"
],
"chemical_system": "Ca-Cl-H-O",
"density": 1.879958044506406,
"density_atomic": 0.0927752564845024,
"volume": 970.0862429308834,
"volume_molar": 6.491106560299261,
"formula_full": "Ca6 H48 Cl12 O24",
"formula_reduced": "CaH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"formation_energy": -1.4625318810373331,
"spacegroup": 14
},
{
"id": "oqmd-676420",
"created_at": "2022-09-04T15:52:21.686068Z",
"updated_at": "2022-09-04T15:52:21.686102Z",
"structure_string": "Na12 Ge24 O54\n1.0\n11.172997 0.000000 0.000000\n-5.586498 9.676099 0.000000\n0.000000 0.000000 9.715340\nGe Na O\n24 12 54\ndirect\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.057148 Ge\n0.150785 0.496523 0.197900 Ge\n0.503477 0.654263 0.197900 Ge\n0.345737 0.849215 0.197900 Ge\n0.175524 0.000000 0.250000 Ge\n0.000000 0.175524 0.250000 Ge\n0.824476 0.824476 0.250000 Ge\n0.496523 0.150785 0.302100 Ge\n0.849215 0.345737 0.302100 Ge\n0.654263 0.503477 0.302100 Ge\n0.333333 0.666667 0.442852 Ge\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 0.557148 Ge\n0.345737 0.496523 0.697900 Ge\n0.150785 0.654263 0.697900 Ge\n0.503477 0.849215 0.697900 Ge\n0.824476 0.000000 0.750000 Ge\n0.175524 0.175524 0.750000 Ge\n0.000000 0.824476 0.750000 Ge\n0.654263 0.150785 0.802100 Ge\n0.496523 0.345737 0.802100 Ge\n0.849215 0.503477 0.802100 Ge\n0.333333 0.666667 0.942852 Ge\n0.667263 0.005938 0.078339 Na\n0.338674 0.332737 0.078339 Na\n0.994062 0.661326 0.078339 Na\n0.332737 0.338674 0.421661 Na\n0.005938 0.667263 0.421661 Na\n0.661326 0.994062 0.421661 Na\n0.338674 0.005938 0.578339 Na\n0.994062 0.332737 0.578339 Na\n0.667263 0.661326 0.578339 Na\n0.005938 0.338674 0.921661 Na\n0.661326 0.667263 0.921661 Na\n0.332737 0.994062 0.921661 Na\n0.402530 0.575891 0.050823 O\n0.173361 0.597470 0.050823 O\n0.424109 0.826639 0.050823 O\n0.897169 0.053072 0.121111 O\n0.155903 0.102831 0.121111 O\n0.946928 0.844097 0.121111 O\n0.097584 0.324067 0.139780 O\n0.675933 0.773517 0.139780 O\n0.226483 0.902416 0.139780 O\n0.733445 0.242329 0.173443 O\n0.508885 0.266555 0.173443 O\n0.757671 0.491115 0.173443 O\n0.499153 0.000000 0.250000 O\n0.000000 0.499153 0.250000 O\n0.500847 0.500847 0.250000 O\n0.266555 0.508885 0.326557 O\n0.242329 0.733445 0.326557 O\n0.491115 0.757671 0.326557 O\n0.324067 0.097584 0.360220 O\n0.902416 0.226483 0.360220 O\n0.773517 0.675933 0.360220 O\n0.102831 0.155903 0.378889 O\n0.053072 0.897169 0.378889 O\n0.844097 0.946928 0.378889 O\n0.597470 0.173361 0.449177 O\n0.575891 0.402530 0.449177 O\n0.826639 0.424109 0.449177 O\n0.173361 0.575891 0.550823 O\n0.424109 0.597470 0.550823 O\n0.402530 0.826639 0.550823 O\n0.155903 0.053072 0.621111 O\n0.946928 0.102831 0.621111 O\n0.897169 0.844097 0.621111 O\n0.226483 0.324067 0.639780 O\n0.097584 0.773517 0.639780 O\n0.675933 0.902416 0.639780 O\n0.508885 0.242329 0.673443 O\n0.757671 0.266555 0.673443 O\n0.733445 0.491115 0.673443 O\n0.500847 0.000000 0.750000 O\n0.499153 0.499153 0.750000 O\n0.000000 0.500847 0.750000 O\n0.242329 0.508885 0.826557 O\n0.491115 0.733445 0.826557 O\n0.266555 0.757671 0.826557 O\n0.773517 0.097584 0.860220 O\n0.324067 0.226483 0.860220 O\n0.902416 0.675933 0.860220 O\n0.053072 0.155903 0.878889 O\n0.844097 0.897169 0.878889 O\n0.102831 0.946928 0.878889 O\n0.575891 0.173361 0.949177 O\n0.826639 0.402530 0.949177 O\n0.597470 0.424109 0.949177 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ge",
"Na",
"O"
],
"chemical_system": "Ge-Na-O",
"density": 4.558233885869437,
"density_atomic": 0.0856869175917029,
"volume": 1050.3353665824332,
"volume_molar": 7.028074914184014,
"formula_full": "Na12 Ge24 O54",
"formula_reduced": "Na2Ge4O9",
"formula_anonymous": "A2B4C9",
"formation_energy": -1.978912473863028,
"spacegroup": 165
},
{
"id": "oqmd-689521",
"created_at": "2022-09-04T15:52:20.174007Z",
"updated_at": "2022-09-04T15:52:20.174038Z",
"structure_string": "Li4 P14 H54 N18\n1.0\n9.033457 0.000000 0.000000\n-4.393668 8.140998 0.000000\n-0.367414 -2.610106 12.858474\nH Li N P\n54 4 18 14\ndirect\n0.233940 0.879075 0.007798 H\n0.870474 0.734563 0.013785 H\n0.330638 0.690005 0.024592 H\n0.573674 0.400631 0.039474 H\n0.413983 0.026806 0.076648 H\n0.375637 0.564008 0.077248 H\n0.961539 0.490089 0.079429 H\n0.242159 0.036937 0.093916 H\n0.800846 0.680063 0.124381 H\n0.954046 0.873702 0.125653 H\n0.988741 0.350849 0.127268 H\n0.814943 0.364634 0.141543 H\n0.140030 0.728990 0.172106 H\n0.298131 0.730972 0.238655 H\n0.637626 0.050314 0.242869 H\n0.284236 0.904095 0.245171 H\n0.816758 0.042537 0.254036 H\n0.636711 0.883223 0.272743 H\n0.014668 0.396194 0.312665 H\n0.805967 0.721587 0.338390 H\n0.963976 0.916322 0.361360 H\n0.860591 0.408638 0.370608 H\n0.767829 0.106005 0.434354 H\n0.035160 0.440465 0.437436 H\n0.884508 0.819981 0.457794 H\n0.657799 0.197765 0.474380 H\n0.357869 0.964432 0.477651 H\n0.642131 0.035569 0.522349 H\n0.342201 0.802234 0.525620 H\n0.115492 0.180019 0.542206 H\n0.964840 0.559535 0.562564 H\n0.232171 0.893994 0.565646 H\n0.139409 0.591361 0.629391 H\n0.036024 0.083679 0.638640 H\n0.194032 0.278413 0.661609 H\n0.985331 0.603804 0.687335 H\n0.363289 0.116776 0.727258 H\n0.183242 0.957463 0.745965 H\n0.715764 0.095906 0.754828 H\n0.362374 0.949687 0.757131 H\n0.701868 0.269027 0.761345 H\n0.859970 0.271010 0.827895 H\n0.185058 0.635365 0.858457 H\n0.011259 0.649151 0.872731 H\n0.045955 0.126299 0.874346 H\n0.199154 0.319938 0.875619 H\n0.757842 0.963062 0.906084 H\n0.038462 0.509911 0.920571 H\n0.624362 0.435991 0.922752 H\n0.586018 0.973193 0.923352 H\n0.426326 0.599369 0.960525 H\n0.669362 0.309994 0.975408 H\n0.129526 0.265437 0.986215 H\n0.766061 0.120925 0.992201 H\n0.662406 0.853723 0.076287 Li\n0.093247 0.718315 0.373994 Li\n0.906752 0.281685 0.626005 Li\n0.337594 0.146278 0.923713 Li\n0.422514 0.656367 0.033940 N\n0.304318 0.006138 0.036681 N\n0.843470 0.776134 0.084166 N\n0.898960 0.368437 0.089342 N\n0.689348 0.971861 0.227384 N\n0.214588 0.777057 0.242225 N\n0.990934 0.464969 0.373105 N\n0.918306 0.803278 0.384632 N\n0.725213 0.143811 0.499355 N\n0.274787 0.856188 0.500644 N\n0.081694 0.196721 0.615368 N\n0.009066 0.535031 0.626894 N\n0.785412 0.222943 0.757776 N\n0.310654 0.028140 0.772617 N\n0.101040 0.631563 0.910658 N\n0.156529 0.223865 0.915834 N\n0.695681 0.993860 0.963320 N\n0.577485 0.343632 0.966059 N\n0.273515 0.376722 0.200968 P\n0.549063 0.443329 0.226150 P\n0.135284 0.154811 0.262481 P\n0.552302 0.257900 0.301122 P\n0.447552 0.584435 0.332480 P\n0.330987 0.197516 0.381874 P\n0.369490 0.446351 0.459553 P\n0.630508 0.553648 0.540446 P\n0.669013 0.802483 0.618125 P\n0.552449 0.415565 0.667520 P\n0.447698 0.742100 0.698878 P\n0.864716 0.845189 0.737519 P\n0.450937 0.556672 0.773850 P\n0.726486 0.623278 0.799033 P\n",
"nsites": 90,
"nelements": 4,
"elements": [
"H",
"Li",
"N",
"P"
],
"chemical_system": "H-Li-N-P",
"density": 1.3485241711016822,
"density_atomic": 0.09517468513423691,
"volume": 945.6296059510111,
"volume_molar": 6.327460659844803,
"formula_full": "Li4 P14 H54 N18",
"formula_reduced": "Li2P7(H3N)9",
"formula_anonymous": "A2B7C9D27",
"formation_energy": -0.4304788104396405,
"spacegroup": 2
},
{
"id": "oqmd-11232",
"created_at": "2022-09-04T14:49:00.556019Z",
"updated_at": "2022-09-04T14:49:00.556046Z",
"structure_string": "Li2 V10 H36 N4 O38\n1.0\n7.843457 -0.076049 0.118167\n3.484352 8.644061 -0.203216\n0.629390 3.535983 9.309338\nH Li N O V\n36 2 4 38 10\ndirect\n0.761683 0.855190 0.019202 H\n0.410974 0.187917 0.034777 H\n0.767577 0.510517 0.036937 H\n0.705151 0.118085 0.049148 H\n0.245270 0.577038 0.065736 H\n0.190932 0.269832 0.079256 H\n0.378161 0.808395 0.107110 H\n0.308145 0.069657 0.152497 H\n0.920657 0.255274 0.164548 H\n0.606264 0.524059 0.230482 H\n0.402187 0.558143 0.255623 H\n0.874548 0.111013 0.271501 H\n0.375868 0.273237 0.283654 H\n0.473756 0.083142 0.319589 H\n0.617337 0.170028 0.393220 H\n0.776744 0.243423 0.410259 H\n0.258273 0.902871 0.446125 H\n0.583456 0.288784 0.493100 H\n0.416545 0.711223 0.506902 H\n0.741727 0.097133 0.553893 H\n0.223254 0.756563 0.589740 H\n0.382659 0.829955 0.606805 H\n0.526213 0.916865 0.680405 H\n0.624137 0.726773 0.716337 H\n0.125442 0.888982 0.728512 H\n0.597812 0.441862 0.744358 H\n0.393742 0.475932 0.769520 H\n0.079365 0.744696 0.835459 H\n0.691862 0.930342 0.847501 H\n0.621857 0.191606 0.892897 H\n0.809056 0.730171 0.920737 H\n0.754713 0.422957 0.934257 H\n0.294808 0.881875 0.950881 H\n0.232462 0.489452 0.963058 H\n0.589015 0.812097 0.965216 H\n0.238323 0.144807 0.980790 H\n0.568008 0.350334 0.111058 Li\n0.432006 0.649660 0.888947 Li\n0.287148 0.168493 0.060948 N\n0.682040 0.196152 0.465002 N\n0.317960 0.803844 0.535011 N\n0.712865 0.831519 0.939038 N\n0.385796 0.784747 0.017361 O\n0.321468 0.494484 0.023029 O\n0.080829 0.975345 0.119507 O\n0.010225 0.409995 0.125925 O\n0.048779 0.685900 0.133390 O\n0.760965 0.917849 0.178085 O\n0.730570 0.638896 0.193135 O\n0.818953 0.218031 0.198172 O\n0.431284 0.874202 0.235922 O\n0.514766 0.470927 0.248133 O\n0.481307 0.187820 0.261244 O\n0.233672 0.682843 0.338459 O\n0.198817 0.400045 0.349831 O\n0.173462 0.111653 0.351028 O\n0.955491 0.915346 0.385377 O\n0.920435 0.636138 0.395305 O\n0.900623 0.366903 0.397518 O\n0.634796 0.873802 0.438760 O\n0.603629 0.598576 0.442041 O\n0.396365 0.401431 0.557954 O\n0.365200 0.126201 0.561239 O\n0.099380 0.633098 0.602477 O\n0.079566 0.363864 0.604692 O\n0.044512 0.084659 0.614618 O\n0.826550 0.888344 0.648963 O\n0.801183 0.599959 0.650163 O\n0.766331 0.317169 0.661531 O\n0.518695 0.812178 0.738761 O\n0.485238 0.529065 0.751875 O\n0.568719 0.125806 0.764077 O\n0.181052 0.781973 0.801851 O\n0.269428 0.361110 0.806860 O\n0.239032 0.082153 0.821916 O\n0.951221 0.314107 0.866602 O\n0.989774 0.590021 0.874072 O\n0.919155 0.024661 0.880491 O\n0.678544 0.505507 0.976976 O\n0.614204 0.215244 0.982654 O\n0.010008 0.840011 0.226561 V\n0.971523 0.521333 0.230051 V\n0.645327 0.788278 0.294696 V\n0.193005 0.524681 0.468156 V\n0.140034 0.201901 0.470570 V\n0.859967 0.798101 0.529419 V\n0.806997 0.475338 0.531837 V\n0.354674 0.211726 0.705300 V\n0.028470 0.478679 0.769950 V\n0.989982 0.159992 0.773436 V\n",
"nsites": 90,
"nelements": 5,
"elements": [
"H",
"Li",
"N",
"O",
"V"
],
"chemical_system": "H-Li-N-O-V",
"density": 3.174250772672146,
"density_atomic": 0.14060470338548905,
"volume": 640.0923854819521,
"volume_molar": 4.283029383084996,
"formula_full": "Li2 V10 H36 N4 O38",
"formula_reduced": "LiV5H18N2O19",
"formula_anonymous": "AB2C5D18E19",
"formation_energy": -1.45454166418048,
"spacegroup": 2
},
{
"id": "oqmd-688208",
"created_at": "2022-09-04T15:52:02.066085Z",
"updated_at": "2022-09-04T15:52:02.066110Z",
"structure_string": "Ni2 P4 H48 C8 O28\n1.0\n11.810969 0.000000 0.000000\n0.000000 7.012328 0.000000\n-3.602572 0.000000 8.545718\nC H Ni O P\n8 48 2 28 4\ndirect\n0.639829 0.194756 0.016981 C\n0.422940 0.258960 0.183998 C\n0.577060 0.758960 0.316002 C\n0.360171 0.694756 0.483019 C\n0.639829 0.305244 0.516981 C\n0.422940 0.241040 0.683998 C\n0.577060 0.741040 0.816002 C\n0.360171 0.805244 0.983019 C\n0.451190 0.868823 0.012426 H\n0.369437 0.654495 0.015878 H\n0.915623 0.660683 0.032140 H\n0.309560 0.881100 0.042591 H\n0.891306 0.297671 0.043896 H\n0.365017 0.220083 0.063303 H\n0.872372 0.819457 0.121099 H\n0.519241 0.265133 0.199966 H\n0.970916 0.216786 0.218298 H\n0.587939 0.654730 0.234057 H\n0.207333 0.890290 0.239088 H\n0.199430 0.121189 0.248408 H\n0.800570 0.621189 0.251592 H\n0.792667 0.390290 0.260912 H\n0.412061 0.154730 0.265943 H\n0.029084 0.716786 0.281702 H\n0.480759 0.765133 0.300034 H\n0.127628 0.319457 0.378901 H\n0.634983 0.720083 0.436697 H\n0.108694 0.797671 0.456104 H\n0.690440 0.381100 0.457409 H\n0.084377 0.160683 0.467860 H\n0.630563 0.154495 0.484122 H\n0.548810 0.368823 0.487574 H\n0.451190 0.631177 0.512426 H\n0.369437 0.845505 0.515878 H\n0.915623 0.839317 0.532140 H\n0.309560 0.618900 0.542591 H\n0.891306 0.202329 0.543896 H\n0.365017 0.279917 0.563303 H\n0.872372 0.680543 0.621099 H\n0.519241 0.234867 0.699966 H\n0.970916 0.283214 0.718298 H\n0.587939 0.845270 0.734057 H\n0.207333 0.609710 0.739088 H\n0.199430 0.378811 0.748408 H\n0.800570 0.878811 0.751592 H\n0.792667 0.109710 0.760912 H\n0.412061 0.345270 0.765943 H\n0.029084 0.783214 0.781702 H\n0.480759 0.734867 0.800034 H\n0.127628 0.180543 0.878901 H\n0.634983 0.779917 0.936697 H\n0.108694 0.702329 0.956104 H\n0.690440 0.118900 0.957409 H\n0.084377 0.339317 0.967860 H\n0.630563 0.345505 0.984122 H\n0.548810 0.131177 0.987574 H\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.161952 0.517740 0.071113 O\n0.946572 0.776218 0.100855 O\n0.924317 0.179633 0.106353 O\n0.757622 0.832617 0.167897 O\n0.168606 0.006416 0.181441 O\n0.708928 0.188549 0.184379 O\n0.392564 0.447958 0.219038 O\n0.607436 0.947958 0.280962 O\n0.291072 0.688549 0.315621 O\n0.831394 0.506416 0.318559 O\n0.242378 0.332617 0.332103 O\n0.075683 0.679633 0.393647 O\n0.053428 0.276218 0.399145 O\n0.838048 0.017740 0.428887 O\n0.161952 0.982260 0.571113 O\n0.946572 0.723782 0.600855 O\n0.924317 0.320367 0.606353 O\n0.757622 0.667383 0.667897 O\n0.168606 0.493584 0.681441 O\n0.708928 0.311451 0.684379 O\n0.392564 0.052042 0.719038 O\n0.607436 0.552042 0.780962 O\n0.291072 0.811451 0.815621 O\n0.831394 0.993584 0.818559 O\n0.242378 0.167383 0.832103 O\n0.075683 0.820367 0.893647 O\n0.053428 0.223782 0.899145 O\n0.838048 0.482260 0.928887 O\n0.262508 0.485357 0.229442 P\n0.737492 0.985357 0.270558 P\n0.262508 0.014643 0.729442 P\n0.737492 0.514643 0.770558 P\n",
"nsites": 90,
"nelements": 5,
"elements": [
"C",
"H",
"Ni",
"O",
"P"
],
"chemical_system": "C-H-Ni-O-P",
"density": 1.9560463358864637,
"density_atomic": 0.12715873547804127,
"volume": 707.7767772827679,
"volume_molar": 4.735923754951109,
"formula_full": "Ni2 P4 H48 C8 O28",
"formula_reduced": "NiP2H24(C2O7)2",
"formula_anonymous": "AB2C4D14E24",
"formation_energy": -1.0621774066462302,
"spacegroup": 14
},
{
"id": "oqmd-21573",
"created_at": "2022-09-04T14:49:16.100318Z",
"updated_at": "2022-09-04T14:49:16.100336Z",
"structure_string": "K4 Sc4 B16 H64\n1.0\n11.767903 0.000000 0.000000\n0.000000 7.866755 0.000000\n0.000000 0.000000 9.020924\nB H K Sc\n16 64 4 4\ndirect\n0.818382 0.750000 0.022368 B\n0.877381 0.250000 0.078456 B\n0.580212 0.013382 0.178732 B\n0.580212 0.486619 0.178732 B\n0.080212 0.013382 0.321268 B\n0.080212 0.486619 0.321268 B\n0.377380 0.250000 0.421543 B\n0.318382 0.750000 0.477632 B\n0.681618 0.250000 0.522368 B\n0.622620 0.750000 0.578457 B\n0.919787 0.513381 0.678732 B\n0.919787 0.986619 0.678732 B\n0.419788 0.513381 0.821267 B\n0.419788 0.986619 0.821267 B\n0.122619 0.750000 0.921543 B\n0.181619 0.250000 0.977632 B\n0.881195 0.623533 0.019533 H\n0.881195 0.876467 0.019533 H\n0.785107 0.250000 0.023091 H\n0.933851 0.124154 0.041931 H\n0.933851 0.375845 0.041931 H\n0.592517 0.604051 0.095221 H\n0.592517 0.895949 0.095221 H\n0.235296 0.250000 0.095751 H\n0.756764 0.750000 0.128229 H\n0.504312 0.110929 0.134842 H\n0.504312 0.389071 0.134842 H\n0.668777 0.096683 0.190668 H\n0.668777 0.403318 0.190668 H\n0.052556 0.531011 0.194688 H\n0.052556 0.968989 0.194688 H\n0.874227 0.250000 0.215937 H\n0.374227 0.250000 0.284063 H\n0.552555 0.531011 0.305311 H\n0.552555 0.968989 0.305311 H\n0.168778 0.096683 0.309333 H\n0.168778 0.403318 0.309333 H\n0.004313 0.110929 0.365158 H\n0.004313 0.389071 0.365158 H\n0.256764 0.750000 0.371771 H\n0.735296 0.250000 0.404249 H\n0.092516 0.604051 0.404779 H\n0.092516 0.895949 0.404779 H\n0.433850 0.124154 0.458068 H\n0.433850 0.375845 0.458068 H\n0.285108 0.250000 0.476909 H\n0.381196 0.623533 0.480466 H\n0.381196 0.876467 0.480466 H\n0.618804 0.123533 0.519534 H\n0.618804 0.376467 0.519534 H\n0.714892 0.750000 0.523091 H\n0.566149 0.624154 0.541931 H\n0.566149 0.875845 0.541931 H\n0.907484 0.104051 0.595222 H\n0.907484 0.395950 0.595222 H\n0.264705 0.750000 0.595751 H\n0.743237 0.250000 0.628228 H\n0.995688 0.610928 0.634842 H\n0.995688 0.889072 0.634842 H\n0.831223 0.596682 0.690668 H\n0.831223 0.903318 0.690668 H\n0.447445 0.031012 0.694688 H\n0.447445 0.468989 0.694688 H\n0.625773 0.750000 0.715937 H\n0.125773 0.750000 0.784063 H\n0.947445 0.031012 0.805311 H\n0.947445 0.468989 0.805311 H\n0.331223 0.596682 0.809333 H\n0.331223 0.903318 0.809333 H\n0.495687 0.610928 0.865157 H\n0.495687 0.889072 0.865157 H\n0.243236 0.250000 0.871771 H\n0.764704 0.750000 0.904249 H\n0.407483 0.104051 0.904779 H\n0.407483 0.395950 0.904779 H\n0.066149 0.624154 0.958068 H\n0.066149 0.875845 0.958068 H\n0.214893 0.750000 0.976909 H\n0.118805 0.123533 0.980466 H\n0.118805 0.376467 0.980466 H\n0.387481 0.750000 0.137593 K\n0.887480 0.750000 0.362407 K\n0.112520 0.250000 0.637593 K\n0.612519 0.250000 0.862407 K\n0.056422 0.250000 0.172214 Sc\n0.556421 0.250000 0.327786 Sc\n0.443579 0.750000 0.672214 Sc\n0.943578 0.750000 0.827785 Sc\n",
"nsites": 88,
"nelements": 4,
"elements": [
"B",
"H",
"K",
"Sc"
],
"chemical_system": "B-H-K-Sc",
"density": 1.1407460710642712,
"density_atomic": 0.10537484368671761,
"volume": 835.113931572003,
"volume_molar": 5.714970052913194,
"formula_full": "K4 Sc4 B16 H64",
"formula_reduced": "KSc(BH4)4",
"formula_anonymous": "ABC4D16",
"formation_energy": -0.275637504770309,
"spacegroup": 62
},
{
"id": "oqmd-1103101",
"created_at": "2022-09-04T15:34:59.891036Z",
"updated_at": "2022-09-04T15:34:59.891067Z",
"structure_string": "Dy16 Si16 O56\n1.0\n6.585028 0.000000 0.000000\n0.000000 6.585028 0.000000\n0.000000 0.000000 24.007230\nDy O Si\n16 56 16\ndirect\n0.787618 0.270798 0.001579 Dy\n0.349628 0.913105 0.003322 Dy\n0.140490 0.739480 0.138292 Dy\n0.516248 0.156128 0.147322 Dy\n0.729203 0.787618 0.251579 Dy\n0.086894 0.349628 0.253322 Dy\n0.260520 0.140490 0.388292 Dy\n0.843872 0.516248 0.397322 Dy\n0.212382 0.729203 0.501578 Dy\n0.650372 0.086894 0.503322 Dy\n0.859510 0.260520 0.638292 Dy\n0.483750 0.843872 0.647322 Dy\n0.270798 0.212382 0.751579 Dy\n0.913105 0.650372 0.753322 Dy\n0.739480 0.859510 0.888292 Dy\n0.156128 0.483750 0.897322 Dy\n0.461788 0.228635 0.036171 O\n0.056683 0.830982 0.046939 O\n0.725713 0.596575 0.056401 O\n0.115059 0.411181 0.069960 O\n0.450250 0.857290 0.093847 O\n0.804431 0.185170 0.095636 O\n0.460285 0.498920 0.136684 O\n0.168807 0.091902 0.143169 O\n0.776325 0.776429 0.155584 O\n0.001020 0.440343 0.168472 O\n0.420569 0.893790 0.212423 O\n0.777262 0.133787 0.225476 O\n0.422703 0.327002 0.235728 O\n0.074577 0.725292 0.238099 O\n0.771365 0.461788 0.286171 O\n0.169018 0.056683 0.296939 O\n0.403426 0.725713 0.306401 O\n0.588819 0.115059 0.319960 O\n0.142710 0.450250 0.343847 O\n0.814830 0.804431 0.345636 O\n0.501081 0.460285 0.386684 O\n0.908098 0.168807 0.393169 O\n0.223571 0.776325 0.405584 O\n0.559657 0.001020 0.418472 O\n0.106211 0.420569 0.462423 O\n0.866213 0.777262 0.475476 O\n0.672998 0.422703 0.485728 O\n0.274708 0.074577 0.488099 O\n0.538212 0.771365 0.536171 O\n0.943317 0.169018 0.546939 O\n0.274287 0.403426 0.556401 O\n0.884941 0.588819 0.569960 O\n0.549750 0.142710 0.593847 O\n0.195568 0.814830 0.595636 O\n0.539714 0.501081 0.636684 O\n0.831193 0.908098 0.643169 O\n0.223676 0.223571 0.655584 O\n0.998980 0.559657 0.668472 O\n0.579431 0.106211 0.712423 O\n0.222739 0.866213 0.725476 O\n0.577297 0.672998 0.735728 O\n0.925422 0.274708 0.738099 O\n0.228635 0.538212 0.786171 O\n0.830982 0.943317 0.796939 O\n0.596575 0.274287 0.806400 O\n0.411181 0.884941 0.819960 O\n0.857290 0.549750 0.843847 O\n0.185170 0.195568 0.845636 O\n0.498920 0.539714 0.886684 O\n0.091902 0.831193 0.893169 O\n0.776429 0.223676 0.905584 O\n0.440343 0.998980 0.918472 O\n0.893790 0.579431 0.962423 O\n0.133787 0.222739 0.975477 O\n0.327002 0.577297 0.985728 O\n0.725292 0.925422 0.988099 O\n0.862631 0.740926 0.013591 Si\n0.270413 0.369260 0.017069 Si\n0.607839 0.676017 0.114191 Si\n0.015680 0.266640 0.121226 Si\n0.259074 0.862631 0.263591 Si\n0.630740 0.270413 0.267070 Si\n0.323983 0.607839 0.364191 Si\n0.733361 0.015680 0.371226 Si\n0.137369 0.259074 0.513592 Si\n0.729587 0.630740 0.517070 Si\n0.392161 0.323983 0.614191 Si\n0.984321 0.733361 0.621226 Si\n0.740926 0.137369 0.763592 Si\n0.369260 0.729587 0.767069 Si\n0.676017 0.392161 0.864191 Si\n0.266640 0.984321 0.871226 Si\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Dy",
"O",
"Si"
],
"chemical_system": "Dy-O-Si",
"density": 6.293259086297918,
"density_atomic": 0.08453282191121808,
"volume": 1041.0157618117064,
"volume_molar": 7.1240266488735555,
"formula_full": "Dy16 Si16 O56",
"formula_reduced": "Dy2Si2O7",
"formula_anonymous": "A2B2C7",
"formation_energy": -3.47297171483951,
"spacegroup": 76
},
{
"id": "oqmd-12452",
"created_at": "2022-09-04T14:49:04.372869Z",
"updated_at": "2022-09-04T14:49:04.372894Z",
"structure_string": "Li20 La12 Ta8 O48\n1.0\n-6.408906 6.408906 6.408906\n6.408906 -6.408906 6.408906\n6.408906 6.408906 -6.408906\nLa Li O Ta\n12 20 48 8\ndirect\n0.250000 0.374999 0.124999 La\n0.375001 0.750000 0.125000 La\n0.374999 0.124999 0.250000 La\n0.875000 0.625000 0.250000 La\n0.124999 0.250000 0.374999 La\n0.750000 0.125000 0.375001 La\n0.875000 0.750000 0.625000 La\n0.250000 0.875000 0.625000 La\n0.125000 0.375001 0.750000 La\n0.625000 0.875000 0.750000 La\n0.625000 0.250000 0.875000 La\n0.750000 0.625000 0.875000 La\n0.250001 0.500000 0.000000 Li\n0.749999 0.500000 0.000000 Li\n0.749999 0.874999 0.124999 Li\n0.875000 0.250001 0.125000 Li\n0.249999 0.249999 0.249999 Li\n0.625000 0.375000 0.250000 Li\n0.500000 0.000000 0.250001 Li\n0.125000 0.875000 0.250001 Li\n0.625000 0.750000 0.374999 Li\n0.250000 0.625000 0.375000 Li\n0.000000 0.250001 0.500000 Li\n0.000000 0.749999 0.500000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.374999 0.625000 Li\n0.500000 0.000000 0.749999 Li\n0.874999 0.124999 0.749999 Li\n0.374999 0.625000 0.750000 Li\n0.750000 0.750000 0.750000 Li\n0.124999 0.749999 0.874999 Li\n0.250001 0.125000 0.875000 Li\n0.200915 0.121602 0.032177 O\n0.331263 0.910576 0.032177 O\n0.878399 0.410576 0.079312 O\n0.700915 0.668738 0.079313 O\n0.621601 0.420686 0.089425 O\n0.967824 0.668737 0.089425 O\n0.589424 0.920687 0.121601 O\n0.032177 0.200915 0.121602 O\n0.200914 0.579313 0.168737 O\n0.467822 0.589424 0.168738 O\n0.579313 0.168737 0.200914 O\n0.121602 0.032177 0.200915 O\n0.331262 0.920686 0.299085 O\n0.467823 0.378398 0.299086 O\n0.920686 0.299085 0.331262 O\n0.910576 0.032177 0.331263 O\n0.299086 0.467823 0.378398 O\n0.579313 0.910576 0.378398 O\n0.831262 0.532177 0.410576 O\n0.079312 0.878399 0.410576 O\n0.089425 0.621601 0.420686 O\n0.831263 0.799086 0.420687 O\n0.589424 0.168738 0.467822 O\n0.378398 0.299086 0.467823 O\n0.621601 0.700914 0.532177 O\n0.410576 0.831262 0.532177 O\n0.168737 0.200914 0.579313 O\n0.910576 0.378398 0.579313 O\n0.920687 0.121601 0.589424 O\n0.168738 0.467822 0.589424 O\n0.420686 0.089425 0.621601 O\n0.700914 0.532177 0.621601 O\n0.089425 0.967824 0.668737 O\n0.079313 0.700915 0.668738 O\n0.532177 0.621601 0.700914 O\n0.668738 0.079313 0.700915 O\n0.878399 0.967823 0.799085 O\n0.420687 0.831263 0.799086 O\n0.532177 0.410576 0.831262 O\n0.799086 0.420687 0.831263 O\n0.410576 0.079312 0.878399 O\n0.967823 0.799085 0.878399 O\n0.032177 0.331263 0.910576 O\n0.378398 0.579313 0.910576 O\n0.299085 0.331262 0.920686 O\n0.121601 0.589424 0.920687 O\n0.799085 0.878399 0.967823 O\n0.668737 0.089425 0.967824 O\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n",
"nsites": 88,
"nelements": 4,
"elements": [
"La",
"Li",
"O",
"Ta"
],
"chemical_system": "La-Li-O-Ta",
"density": 6.34157863015891,
"density_atomic": 0.0835739589473778,
"volume": 1052.9595714785876,
"volume_molar": 7.205762220492426,
"formula_full": "Li20 La12 Ta8 O48",
"formula_reduced": "Li5La3Ta2O12",
"formula_anonymous": "A2B3C5D12",
"formation_energy": -2.79080621366114,
"spacegroup": 230
},
{
"id": "oqmd-12451",
"created_at": "2022-09-04T14:49:04.296538Z",
"updated_at": "2022-09-04T14:49:04.296559Z",
"structure_string": "Li20 La12 Nb8 O48\n1.0\n-6.420976 6.420976 6.420976\n6.420976 -6.420976 6.420976\n6.420976 6.420976 -6.420976\nLa Li Nb O\n12 20 8 48\ndirect\n0.375000 0.750000 0.124999 La\n0.249999 0.375000 0.125000 La\n0.375000 0.125000 0.249999 La\n0.874999 0.625000 0.249999 La\n0.750000 0.124999 0.375000 La\n0.125000 0.249999 0.375000 La\n0.875000 0.750000 0.624999 La\n0.249999 0.874999 0.625000 La\n0.124999 0.375000 0.750000 La\n0.624999 0.875000 0.750000 La\n0.625000 0.249999 0.874999 La\n0.750000 0.624999 0.875000 La\n0.750000 0.500000 0.000000 Li\n0.249999 0.500000 0.000000 Li\n0.875000 0.250001 0.125000 Li\n0.750000 0.875000 0.125000 Li\n0.500000 0.000000 0.249999 Li\n0.624999 0.375000 0.249999 Li\n0.125000 0.875000 0.250001 Li\n0.250001 0.250001 0.250001 Li\n0.249999 0.624999 0.375000 Li\n0.625001 0.750000 0.375000 Li\n0.000000 0.750000 0.500000 Li\n0.000000 0.249999 0.500000 Li\n0.375000 0.249999 0.624999 Li\n0.750000 0.375000 0.625001 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625001 0.750000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.250001 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.000000 0.000000 0.000000 Nb\n0.499999 0.000000 0.000000 Nb\n0.000000 0.499999 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.499999 Nb\n0.499999 0.499999 0.499999 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.330710 0.910575 0.033049 O\n0.202340 0.122476 0.033050 O\n0.702340 0.669290 0.079864 O\n0.877525 0.410575 0.079865 O\n0.622475 0.420136 0.089426 O\n0.966950 0.669289 0.089426 O\n0.589426 0.920136 0.122475 O\n0.033050 0.202340 0.122476 O\n0.466949 0.589425 0.169290 O\n0.202340 0.579865 0.169290 O\n0.122476 0.033050 0.202340 O\n0.579865 0.169290 0.202340 O\n0.330710 0.920135 0.297660 O\n0.466951 0.377525 0.297660 O\n0.910575 0.033049 0.330710 O\n0.920135 0.297660 0.330710 O\n0.579864 0.910574 0.377524 O\n0.297660 0.466951 0.377525 O\n0.830709 0.533050 0.410574 O\n0.079865 0.877525 0.410575 O\n0.089426 0.622475 0.420136 O\n0.830710 0.797661 0.420136 O\n0.589425 0.169290 0.466949 O\n0.377525 0.297660 0.466951 O\n0.622475 0.702340 0.533050 O\n0.410574 0.830709 0.533050 O\n0.910574 0.377524 0.579864 O\n0.169290 0.202340 0.579865 O\n0.169290 0.466949 0.589425 O\n0.920136 0.122475 0.589426 O\n0.420136 0.089426 0.622475 O\n0.702340 0.533050 0.622475 O\n0.089426 0.966950 0.669289 O\n0.079864 0.702340 0.669290 O\n0.669290 0.079864 0.702340 O\n0.533050 0.622475 0.702340 O\n0.877524 0.966950 0.797659 O\n0.420136 0.830710 0.797661 O\n0.533050 0.410574 0.830709 O\n0.797661 0.420136 0.830710 O\n0.966950 0.797659 0.877524 O\n0.410575 0.079865 0.877525 O\n0.377524 0.579864 0.910574 O\n0.033049 0.330710 0.910575 O\n0.297660 0.330710 0.920135 O\n0.122475 0.589426 0.920136 O\n0.669289 0.089426 0.966950 O\n0.797659 0.877524 0.966950 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"La",
"Li",
"Nb",
"O"
],
"chemical_system": "La-Li-Nb-O",
"density": 5.201389496290561,
"density_atomic": 0.08310354323275133,
"volume": 1058.9199518669736,
"volume_molar": 7.246551140585614,
"formula_full": "Li20 La12 Nb8 O48",
"formula_reduced": "Li5La3Nb2O12",
"formula_anonymous": "A2B3C5D12",
"formation_energy": -2.68862503457023,
"spacegroup": 230
},
{
"id": "oqmd-21077",
"created_at": "2022-09-04T14:49:15.555436Z",
"updated_at": "2022-09-04T14:49:15.555464Z",
"structure_string": "Ca8 B16 H64\n1.0\n7.296577 0.000000 0.000000\n0.000000 12.681449 0.000000\n0.000000 0.000000 8.138290\nB Ca H\n16 8 64\ndirect\n0.522885 0.275991 0.087925 B\n0.977115 0.775991 0.087925 B\n0.322815 0.006103 0.162587 B\n0.177185 0.506103 0.162587 B\n0.822815 0.006103 0.337413 B\n0.677185 0.506103 0.337413 B\n0.022885 0.275991 0.412075 B\n0.477115 0.775991 0.412075 B\n0.522885 0.224009 0.587925 B\n0.977115 0.724009 0.587925 B\n0.322815 0.493897 0.662587 B\n0.177185 0.993897 0.662587 B\n0.822815 0.493897 0.837413 B\n0.677185 0.993897 0.837413 B\n0.022885 0.224009 0.912075 B\n0.477115 0.724009 0.912075 B\n0.859430 0.372657 0.125461 Ca\n0.640570 0.872657 0.125461 Ca\n0.359430 0.372657 0.374539 Ca\n0.140570 0.872657 0.374539 Ca\n0.859430 0.127343 0.625461 Ca\n0.640570 0.627343 0.625461 Ca\n0.359430 0.127343 0.874539 Ca\n0.140570 0.627343 0.874539 Ca\n0.034754 0.228622 0.061706 H\n0.465246 0.728622 0.061706 H\n0.201375 0.046811 0.081720 H\n0.298625 0.546811 0.081720 H\n0.520830 0.371095 0.116236 H\n0.979170 0.871095 0.116236 H\n0.475235 0.041394 0.130987 H\n0.024765 0.541394 0.130987 H\n0.182472 0.410824 0.131159 H\n0.317528 0.910824 0.131159 H\n0.381680 0.235760 0.140270 H\n0.118320 0.735760 0.140270 H\n0.653502 0.231357 0.152420 H\n0.846498 0.731357 0.152420 H\n0.796236 0.025479 0.192502 H\n0.703764 0.525479 0.192502 H\n0.296236 0.025479 0.307498 H\n0.203764 0.525479 0.307498 H\n0.153502 0.231357 0.347580 H\n0.346498 0.731357 0.347580 H\n0.881680 0.235760 0.359730 H\n0.618320 0.735760 0.359730 H\n0.682472 0.410824 0.368841 H\n0.817528 0.910824 0.368841 H\n0.975235 0.041394 0.369013 H\n0.524765 0.541394 0.369013 H\n0.020830 0.371095 0.383764 H\n0.479170 0.871095 0.383764 H\n0.701375 0.046811 0.418280 H\n0.798625 0.546811 0.418280 H\n0.534754 0.228622 0.438294 H\n0.965246 0.728622 0.438294 H\n0.034754 0.271378 0.561706 H\n0.465246 0.771378 0.561706 H\n0.201375 0.453189 0.581720 H\n0.298625 0.953189 0.581720 H\n0.520830 0.128905 0.616236 H\n0.979170 0.628905 0.616236 H\n0.475235 0.458606 0.630987 H\n0.024765 0.958606 0.630987 H\n0.182472 0.089176 0.631159 H\n0.317528 0.589176 0.631159 H\n0.381680 0.264240 0.640270 H\n0.118320 0.764240 0.640270 H\n0.653502 0.268643 0.652420 H\n0.846498 0.768643 0.652420 H\n0.796236 0.474521 0.692502 H\n0.703764 0.974521 0.692502 H\n0.296236 0.474521 0.807498 H\n0.203764 0.974521 0.807498 H\n0.153502 0.268643 0.847580 H\n0.346498 0.768643 0.847580 H\n0.881680 0.264240 0.859730 H\n0.618320 0.764240 0.859730 H\n0.682472 0.089176 0.868841 H\n0.817528 0.589176 0.868841 H\n0.975235 0.458606 0.869013 H\n0.524765 0.958606 0.869013 H\n0.020830 0.128905 0.883764 H\n0.479170 0.628905 0.883764 H\n0.701375 0.453189 0.918280 H\n0.798625 0.953189 0.918280 H\n0.534754 0.271378 0.938294 H\n0.965246 0.771378 0.938294 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"B",
"Ca",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.2306831627312542,
"density_atomic": 0.11685881049923919,
"volume": 753.0454881754331,
"volume_molar": 5.153347645994744,
"formula_full": "Ca8 B16 H64",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.3524363615884912,
"spacegroup": 61
},
{
"id": "oqmd-21063",
"created_at": "2022-09-04T14:49:15.533891Z",
"updated_at": "2022-09-04T14:49:15.533918Z",
"structure_string": "Ca8 Al16 H64\n1.0\n8.598668 0.000000 0.000000\n0.000000 12.731251 0.000000\n0.000000 0.000000 9.237871\nAl Ca H\n16 8 64\ndirect\n0.306256 0.345961 0.109742 Al\n0.193744 0.845961 0.109742 Al\n0.500970 0.070328 0.228949 Al\n0.999030 0.570328 0.228949 Al\n0.000970 0.070328 0.271051 Al\n0.499030 0.570328 0.271051 Al\n0.806256 0.345961 0.390258 Al\n0.693744 0.845961 0.390258 Al\n0.306256 0.154039 0.609742 Al\n0.193744 0.654039 0.609742 Al\n0.500970 0.429672 0.728949 Al\n0.999030 0.929672 0.728949 Al\n0.000970 0.429672 0.771051 Al\n0.499030 0.929672 0.771051 Al\n0.806256 0.154039 0.890258 Al\n0.693744 0.654039 0.890258 Al\n0.720832 0.394677 0.035485 Ca\n0.779168 0.894677 0.035485 Ca\n0.220832 0.394677 0.464515 Ca\n0.279168 0.894677 0.464515 Ca\n0.720832 0.105323 0.535485 Ca\n0.779168 0.605323 0.535485 Ca\n0.220832 0.105323 0.964515 Ca\n0.279168 0.605323 0.964515 Ca\n0.717115 0.219261 0.015453 H\n0.782885 0.719261 0.015453 H\n0.491187 0.341841 0.088380 H\n0.008813 0.841841 0.088380 H\n0.241024 0.466923 0.104631 H\n0.258976 0.966923 0.104631 H\n0.412900 0.145774 0.113439 H\n0.087100 0.645774 0.113439 H\n0.884039 0.033382 0.141603 H\n0.615961 0.533382 0.141603 H\n0.925537 0.468068 0.148846 H\n0.574463 0.968068 0.148846 H\n0.129995 0.140906 0.188551 H\n0.370005 0.640906 0.188551 H\n0.763764 0.303378 0.230973 H\n0.736236 0.803378 0.230973 H\n0.263764 0.303378 0.269027 H\n0.236236 0.803378 0.269027 H\n0.629995 0.140906 0.311449 H\n0.870005 0.640906 0.311449 H\n0.425537 0.468068 0.351154 H\n0.074463 0.968068 0.351154 H\n0.384039 0.033382 0.358397 H\n0.115961 0.533382 0.358397 H\n0.912900 0.145774 0.386561 H\n0.587100 0.645774 0.386561 H\n0.741024 0.466923 0.395369 H\n0.758976 0.966923 0.395369 H\n0.991187 0.341841 0.411620 H\n0.508813 0.841841 0.411620 H\n0.217115 0.219261 0.484547 H\n0.282885 0.719261 0.484547 H\n0.717115 0.280739 0.515453 H\n0.782885 0.780739 0.515453 H\n0.491187 0.158159 0.588380 H\n0.008813 0.658159 0.588380 H\n0.241024 0.033077 0.604631 H\n0.258976 0.533077 0.604631 H\n0.412900 0.354226 0.613439 H\n0.087100 0.854226 0.613439 H\n0.884039 0.466618 0.641603 H\n0.615961 0.966618 0.641603 H\n0.925537 0.031932 0.648846 H\n0.574463 0.531932 0.648846 H\n0.129995 0.359094 0.688551 H\n0.370005 0.859094 0.688551 H\n0.763764 0.196622 0.730973 H\n0.736236 0.696622 0.730973 H\n0.263764 0.196622 0.769027 H\n0.236236 0.696622 0.769027 H\n0.629995 0.359094 0.811449 H\n0.870005 0.859094 0.811449 H\n0.425537 0.031932 0.851154 H\n0.074463 0.531932 0.851154 H\n0.384039 0.466618 0.858397 H\n0.115961 0.966618 0.858397 H\n0.912900 0.354226 0.886561 H\n0.587100 0.854226 0.886561 H\n0.741024 0.033077 0.895369 H\n0.758976 0.533077 0.895369 H\n0.991187 0.158159 0.911620 H\n0.508813 0.658159 0.911620 H\n0.217115 0.280739 0.984547 H\n0.282885 0.780739 0.984547 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Al",
"Ca",
"H"
],
"chemical_system": "Al-Ca-H",
"density": 1.3412515168934918,
"density_atomic": 0.08701788380686329,
"volume": 1011.2863718372711,
"volume_molar": 6.9205782725838025,
"formula_full": "Ca8 Al16 H64",
"formula_reduced": "Ca(AlH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.1569322126112182,
"spacegroup": 61
}
]
}