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=-density_atomic&page=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=21",
"results": [
{
"id": "mp-1216517",
"created_at": "2022-09-04T14:42:44.173097Z",
"structure_string": "V3 B100\n1.0\n0.000000 0.000000 4.988341\n8.861654 0.000000 0.000000\n0.000000 17.731953 0.000000\nV B\n3 100\ndirect\n0.500000 0.500000 0.250405 V\n0.500000 0.500000 0.749595 V\n0.000000 0.000000 0.000000 V\n0.412784 0.414878 0.132093 B\n0.415427 0.415227 0.633333 B\n0.415427 0.584773 0.366667 B\n0.412784 0.585122 0.867907 B\n0.089067 0.919739 0.385057 B\n0.086555 0.914589 0.882363 B\n0.086555 0.085411 0.117637 B\n0.089067 0.080261 0.614943 B\n0.587216 0.585122 0.132093 B\n0.584573 0.584773 0.633333 B\n0.584573 0.415227 0.366667 B\n0.587216 0.414878 0.867907 B\n0.910933 0.080261 0.385057 B\n0.913445 0.085411 0.882363 B\n0.913445 0.914589 0.117637 B\n0.910933 0.919739 0.614943 B\n0.588432 0.735189 0.207089 B\n0.583174 0.733993 0.707973 B\n0.583174 0.266007 0.292027 B\n0.588432 0.264811 0.792911 B\n0.910469 0.229821 0.459801 B\n0.913381 0.235176 0.957337 B\n0.913381 0.764824 0.042663 B\n0.910469 0.770179 0.540199 B\n0.411568 0.264811 0.207089 B\n0.416826 0.266007 0.707973 B\n0.416826 0.733993 0.292027 B\n0.411568 0.735189 0.792911 B\n0.089531 0.770179 0.459801 B\n0.086619 0.764824 0.957337 B\n0.086619 0.235176 0.042663 B\n0.089531 0.229821 0.540199 B\n0.124373 0.373739 0.186574 B\n0.127927 0.373072 0.686744 B\n0.127927 0.626928 0.313256 B\n0.124373 0.626261 0.813426 B\n0.390902 0.870522 0.434957 B\n0.374658 0.873549 0.936808 B\n0.374658 0.126451 0.063192 B\n0.390902 0.129478 0.565043 B\n0.875627 0.626261 0.186574 B\n0.872073 0.626928 0.686744 B\n0.872073 0.373072 0.313256 B\n0.875627 0.373739 0.813426 B\n0.609098 0.129478 0.434957 B\n0.625342 0.126451 0.936808 B\n0.625342 0.873549 0.063192 B\n0.609098 0.870522 0.565043 B\n0.000000 0.500000 0.250262 B\n0.000000 0.500000 0.749738 B\n0.500000 0.000000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.094426 0.415877 0.086632 B\n0.097296 0.413938 0.586665 B\n0.097296 0.586062 0.413335 B\n0.094426 0.584123 0.913368 B\n0.406083 0.914845 0.335817 B\n0.405033 0.915897 0.836885 B\n0.405033 0.084103 0.163115 B\n0.406083 0.085155 0.664183 B\n0.905574 0.584123 0.086632 B\n0.902704 0.586062 0.586665 B\n0.902704 0.413938 0.413335 B\n0.905574 0.415877 0.913368 B\n0.593917 0.085155 0.335817 B\n0.594967 0.084103 0.836885 B\n0.594967 0.915897 0.163115 B\n0.593917 0.914845 0.664183 B\n0.908082 0.825730 0.208210 B\n0.900724 0.827477 0.706903 B\n0.900724 0.172523 0.293097 B\n0.908082 0.174270 0.791790 B\n0.594501 0.328388 0.457245 B\n0.594618 0.326208 0.958039 B\n0.594618 0.673792 0.041961 B\n0.594501 0.671612 0.542755 B\n0.091918 0.174270 0.208210 B\n0.099276 0.172523 0.706903 B\n0.099276 0.827477 0.293097 B\n0.091918 0.825730 0.791790 B\n0.405499 0.671612 0.457245 B\n0.405382 0.673792 0.958039 B\n0.405382 0.326208 0.041961 B\n0.405499 0.328388 0.542755 B\n0.917387 0.257189 0.128440 B\n0.926393 0.254367 0.627242 B\n0.926393 0.745633 0.372758 B\n0.917387 0.742811 0.871560 B\n0.584997 0.757416 0.378696 B\n0.581866 0.757030 0.878568 B\n0.581866 0.242970 0.121432 B\n0.584997 0.242584 0.621304 B\n0.082613 0.742811 0.128440 B\n0.073607 0.745633 0.627242 B\n0.073607 0.254367 0.372758 B\n0.082613 0.257189 0.871560 B\n0.415003 0.242584 0.378696 B\n0.418134 0.242970 0.878568 B\n0.418134 0.757030 0.121432 B\n0.415003 0.757416 0.621304 B\n",
"nsites": 103,
"nelements": 2,
"elements": [
"V",
"B"
],
"chemical_system": "B-V",
"density": 2.6140277295806844,
"density_atomic": 0.13140434630987358,
"volume": 783.8401308059374,
"volume_molar": 4.582908350534144,
"formula_full": "V3 B100",
"formula_reduced": "V3B100",
"formula_anonymous": "A3B100",
"energy": -698.46283293,
"energy_per_atom": -6.781192552718447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -698.46283293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.780000Z",
"spacegroup": 16
},
{
"id": "mp-1184023",
"created_at": "2022-09-04T14:42:48.916147Z",
"structure_string": "Ga1 B1 O3\n1.0\n3.364261 0.000000 0.000000\n0.000000 3.364261 0.000000\n0.000000 0.000000 3.364261\nGa B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O",
"density": 5.605211383792214,
"density_atomic": 0.1313109553653335,
"volume": 38.07755404786291,
"volume_molar": 4.586167805454764,
"formula_full": "Ga1 B1 O3",
"formula_reduced": "GaBO3",
"formula_anonymous": "ABC3",
"energy": -30.18611407,
"energy_per_atom": -6.037222814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.125114069999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.869000Z",
"spacegroup": 221
},
{
"id": "mp-625112",
"created_at": "2022-09-04T14:43:24.857925Z",
"structure_string": "H16 Pt2 O12\n1.0\n5.561041 0.000000 0.000000\n0.851187 5.614628 0.000000\n0.621888 0.006825 7.318307\nH Pt O\n16 2 12\ndirect\n0.611063 0.886800 0.845028 H\n0.474292 0.166515 0.841029 H\n0.135745 0.380651 0.643214 H\n0.891985 0.258825 0.743644 H\n0.246543 0.910869 0.250770 H\n0.530104 0.828979 0.150669 H\n0.150040 0.477531 0.333849 H\n0.867823 0.622101 0.350661 H\n0.537868 0.560357 0.001507 H\n0.436658 0.455189 0.512634 H\n0.378209 0.230756 0.085617 H\n0.754103 0.605750 0.592273 H\n0.028934 0.945545 0.983523 H\n0.164266 0.848042 0.712960 H\n0.853679 0.175483 0.211863 H\n0.946716 0.026956 0.484872 H\n0.498530 0.997703 0.505345 Pt\n0.999975 0.500674 0.004929 Pt\n0.593923 0.035202 0.764286 O\n0.961609 0.409865 0.741426 O\n0.408929 0.964588 0.242141 O\n0.037652 0.595902 0.265189 O\n0.649059 0.682616 0.016421 O\n0.314892 0.340543 0.512413 O\n0.353370 0.341436 0.981354 O\n0.664710 0.655186 0.483904 O\n0.134169 0.801898 0.923908 O\n0.180597 0.875976 0.575440 O\n0.877265 0.191238 0.074020 O\n0.810101 0.129591 0.426108 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"H",
"Pt",
"O"
],
"chemical_system": "H-O-Pt",
"density": 4.3478200936599904,
"density_atomic": 0.13129057384264334,
"volume": 228.50079119888775,
"volume_molar": 4.586879761236903,
"formula_full": "H16 Pt2 O12",
"formula_reduced": "H8PtO6",
"formula_anonymous": "AB6C8",
"energy": -160.03605582,
"energy_per_atom": -5.334535194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.79205582,
"band_gap": 1.5662000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.889000Z",
"spacegroup": 1
},
{
"id": "mp-560572",
"created_at": "2022-09-04T14:39:45.187379Z",
"structure_string": "Al8 H24 O24\n1.0\n8.762806 0.000000 0.000000\n0.000000 5.123458 0.000000\n0.000000 5.077259 9.508046\nAl H O\n8 24 24\ndirect\n0.832181 0.035096 0.496481 Al\n0.334479 0.471164 0.503554 Al\n0.667819 0.035096 0.996481 Al\n0.165521 0.471164 0.003554 Al\n0.332181 0.964904 0.003519 Al\n0.665521 0.528836 0.496446 Al\n0.834479 0.528836 0.996446 Al\n0.167819 0.964904 0.503519 Al\n0.916618 0.828655 0.114223 H\n0.729309 0.466844 0.288652 H\n0.462294 0.434082 0.873949 H\n0.096104 0.210066 0.645636 H\n0.229309 0.533156 0.211348 H\n0.494214 0.753366 0.293046 H\n0.537706 0.565918 0.126051 H\n0.793491 0.112420 0.705214 H\n0.270691 0.533156 0.711348 H\n0.037706 0.434082 0.373949 H\n0.083382 0.171345 0.885777 H\n0.903896 0.789934 0.354364 H\n0.962294 0.565918 0.626051 H\n0.403896 0.210066 0.145636 H\n0.206509 0.887580 0.294786 H\n0.596104 0.789934 0.854364 H\n0.505786 0.246634 0.706954 H\n0.994214 0.246634 0.206954 H\n0.005786 0.753366 0.793046 H\n0.770691 0.466844 0.788652 H\n0.583382 0.828655 0.614223 H\n0.293491 0.887580 0.794786 H\n0.416618 0.171345 0.385777 H\n0.706509 0.112420 0.205214 H\n0.820985 0.743964 0.102605 O\n0.988709 0.765045 0.610077 O\n0.009154 0.734945 0.888249 O\n0.990846 0.265055 0.111751 O\n0.692287 0.837820 0.884041 O\n0.509154 0.265055 0.611751 O\n0.804611 0.335660 0.885331 O\n0.192287 0.162180 0.615959 O\n0.195389 0.664340 0.114669 O\n0.488709 0.234955 0.889923 O\n0.179015 0.256036 0.897395 O\n0.511291 0.765045 0.110077 O\n0.320985 0.256036 0.397395 O\n0.679015 0.743964 0.602605 O\n0.307713 0.162180 0.115959 O\n0.304611 0.664340 0.614669 O\n0.807713 0.837820 0.384041 O\n0.695389 0.335660 0.385331 O\n0.674410 0.243536 0.107362 O\n0.174410 0.756464 0.392638 O\n0.011291 0.234955 0.389923 O\n0.825590 0.243536 0.607362 O\n0.490846 0.734945 0.388249 O\n0.325590 0.756464 0.892638 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.427481054112114,
"density_atomic": 0.13118687156413594,
"volume": 426.87198293788236,
"volume_molar": 4.590505656700439,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -344.09657229,
"energy_per_atom": -6.144581648035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.60857229,
"band_gap": 4.9472000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.732000Z",
"spacegroup": 14
},
{
"id": "mp-625807",
"created_at": "2022-09-04T14:45:00.697667Z",
"structure_string": "Al8 H24 O24\n1.0\n5.121339 0.000000 0.000000\n-0.477983 8.811255 0.000000\n-0.317460 -0.384838 9.463318\nAl H O\n8 24 24\ndirect\n0.040843 0.350654 0.496520 Al\n0.967481 0.678857 0.492446 Al\n0.504445 0.833628 0.489472 Al\n0.523571 0.178976 0.495013 Al\n0.991961 0.807853 0.000064 Al\n0.935033 0.169015 0.990133 Al\n0.459712 0.320517 0.991366 Al\n0.480919 0.653068 0.991815 Al\n0.524909 0.014122 0.689520 H\n0.741477 0.006597 0.311172 H\n0.330903 0.557679 0.388356 H\n0.698502 0.474392 0.612884 H\n0.930341 0.106623 0.618300 H\n0.093271 0.931735 0.429447 H\n0.363178 0.361832 0.704148 H\n0.807141 0.814687 0.706052 H\n0.201206 0.214941 0.289897 H\n0.641989 0.421262 0.377956 H\n0.363461 0.616406 0.641150 H\n0.646348 0.952641 0.919293 H\n0.192488 0.927211 0.229832 H\n0.353657 0.015208 0.113817 H\n0.640467 0.513576 0.192634 H\n0.145892 0.473234 0.863192 H\n0.825074 0.604885 0.804001 H\n0.082124 0.399094 0.134172 H\n0.677382 0.226352 0.203965 H\n0.281139 0.785249 0.788756 H\n0.697376 0.758069 0.210995 H\n0.265110 0.106599 0.808242 H\n0.771326 0.272186 0.775461 H\n0.158849 0.644916 0.195940 H\n0.397969 0.020993 0.611338 O\n0.627691 0.007333 0.390469 O\n0.142315 0.523285 0.387685 O\n0.884722 0.507441 0.610755 O\n0.849354 0.203781 0.608272 O\n0.164531 0.838595 0.391023 O\n0.653158 0.677364 0.386541 O\n0.367254 0.345450 0.600831 O\n0.815183 0.833162 0.604983 O\n0.202559 0.198049 0.391959 O\n0.716185 0.321293 0.382360 O\n0.293864 0.711787 0.613242 O\n0.834941 0.978405 0.915157 O\n0.175917 0.972902 0.134052 O\n0.609475 0.490384 0.092120 O\n0.336232 0.477367 0.874144 O\n0.773576 0.680294 0.874516 O\n0.153138 0.302307 0.106328 O\n0.644645 0.180797 0.107320 O\n0.296486 0.804476 0.893194 O\n0.693978 0.793552 0.111907 O\n0.248124 0.163262 0.897237 O\n0.755194 0.294853 0.878373 O\n0.173371 0.662090 0.095580 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.426547360219346,
"density_atomic": 0.13113641251705777,
"volume": 427.0362359708118,
"volume_molar": 4.592272004708579,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -342.38314234,
"energy_per_atom": -6.113984684642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.89514234,
"band_gap": 4.3037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.991000Z",
"spacegroup": 1
},
{
"id": "mp-1182541",
"created_at": "2022-09-04T14:40:25.016173Z",
"structure_string": "B96 N16 O4\n1.0\n5.838470 0.000000 0.000000\n0.000000 9.169374 0.000000\n0.000000 0.000000 16.524762\nB N O\n96 16 4\ndirect\n0.181655 0.670471 0.801824 B\n0.681655 0.329529 0.198176 B\n0.681655 0.170471 0.698176 B\n0.181655 0.829529 0.301824 B\n0.846053 0.703895 0.790271 B\n0.346053 0.296105 0.209729 B\n0.346053 0.203895 0.709729 B\n0.846053 0.796105 0.290271 B\n0.029939 0.628800 0.712128 B\n0.529939 0.371200 0.287872 B\n0.529939 0.128800 0.787872 B\n0.029939 0.871200 0.212128 B\n0.299399 0.661045 0.679084 B\n0.799399 0.338955 0.320916 B\n0.799399 0.161045 0.820916 B\n0.299399 0.838955 0.179084 B\n0.299379 0.852486 0.806587 B\n0.799379 0.147514 0.193413 B\n0.799379 0.352486 0.693413 B\n0.299379 0.647514 0.306587 B\n0.027968 0.812950 0.843386 B\n0.527968 0.187050 0.156614 B\n0.527968 0.312950 0.656614 B\n0.027968 0.687050 0.343386 B\n0.782847 0.738441 0.693835 B\n0.282847 0.261559 0.306165 B\n0.282847 0.238441 0.806165 B\n0.782847 0.761559 0.193835 B\n0.015780 0.777923 0.627667 B\n0.515780 0.222077 0.372333 B\n0.515780 0.277923 0.872333 B\n0.015780 0.722077 0.127667 B\n0.252458 0.897073 0.648274 B\n0.752458 0.102927 0.351726 B\n0.752458 0.397073 0.851726 B\n0.252458 0.602927 0.148274 B\n0.091102 0.988018 0.815858 B\n0.591102 0.011982 0.184142 B\n0.591102 0.488018 0.684142 B\n0.091102 0.511982 0.315858 B\n0.838919 0.899330 0.773973 B\n0.338919 0.100670 0.226027 B\n0.338919 0.399330 0.726027 B\n0.838919 0.600670 0.273973 B\n0.910326 0.935314 0.676937 B\n0.410326 0.064686 0.323063 B\n0.410326 0.435314 0.823063 B\n0.910326 0.564686 0.176937 B\n0.179485 0.417825 0.594769 B\n0.679485 0.582175 0.405231 B\n0.679485 0.917825 0.905231 B\n0.179485 0.082175 0.094769 B\n0.402067 0.292121 0.562907 B\n0.902067 0.707879 0.437093 B\n0.902067 0.792121 0.937093 B\n0.402067 0.207879 0.062907 B\n0.190329 0.220380 0.625513 B\n0.690329 0.779620 0.374487 B\n0.690329 0.720380 0.874487 B\n0.190329 0.279620 0.125513 B\n0.943841 0.322949 0.608167 B\n0.443841 0.677051 0.391833 B\n0.443841 0.822949 0.891833 B\n0.943841 0.177051 0.108167 B\n0.973260 0.440885 0.521507 B\n0.473260 0.559115 0.478493 B\n0.473260 0.940885 0.978493 B\n0.973260 0.059115 0.021507 B\n0.289146 0.420665 0.496887 B\n0.789146 0.579335 0.503113 B\n0.789146 0.920665 0.003113 B\n0.289146 0.079335 0.996887 B\n0.261191 0.102662 0.546582 B\n0.761191 0.897338 0.453418 B\n0.761191 0.602662 0.953418 B\n0.261191 0.397338 0.046582 B\n0.957248 0.138417 0.579600 B\n0.457248 0.861583 0.420400 B\n0.457248 0.638417 0.920400 B\n0.957248 0.361583 0.079600 B\n0.870858 0.271293 0.513523 B\n0.370858 0.728707 0.486477 B\n0.370858 0.771293 0.986477 B\n0.870858 0.228707 0.013523 B\n0.080170 0.322939 0.440224 B\n0.580170 0.677061 0.559776 B\n0.580170 0.822939 0.059776 B\n0.080170 0.177061 0.940224 B\n0.355322 0.234336 0.464596 B\n0.855322 0.765664 0.535404 B\n0.855322 0.734336 0.035404 B\n0.355322 0.265664 0.964596 B\n0.019501 0.128536 0.472538 B\n0.519501 0.871464 0.527462 B\n0.519501 0.628536 0.027462 B\n0.019501 0.371464 0.972538 B\n0.313437 0.563565 0.856300 N\n0.813437 0.436435 0.143700 N\n0.813437 0.063565 0.643700 N\n0.313437 0.936435 0.356300 N\n0.560580 0.648867 0.657172 N\n0.060580 0.351133 0.342828 N\n0.060580 0.148867 0.842828 N\n0.560580 0.851133 0.157172 N\n0.191569 0.508231 0.672668 N\n0.691569 0.491769 0.327332 N\n0.691569 0.008231 0.827332 N\n0.191569 0.991769 0.172668 N\n0.368018 0.964629 0.578016 N\n0.868018 0.035371 0.421984 N\n0.868018 0.464629 0.921984 N\n0.368018 0.535371 0.078016 N\n0.858954 0.404950 0.775456 O\n0.358954 0.595050 0.224544 O\n0.358954 0.904950 0.724544 O\n0.858954 0.095050 0.275456 O\n",
"nsites": 116,
"nelements": 3,
"elements": [
"B",
"N",
"O"
],
"chemical_system": "B-N-O",
"density": 2.488890724387206,
"density_atomic": 0.1311245575969475,
"volume": 884.6550343114402,
"volume_molar": 4.592687190229416,
"formula_full": "B96 N16 O4",
"formula_reduced": "B24N4O",
"formula_anonymous": "AB4C24",
"energy": -807.90910935,
"energy_per_atom": -6.964733701293103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -799.38510935,
"band_gap": 0.5870999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.107000Z",
"spacegroup": 33
},
{
"id": "mp-625739",
"created_at": "2022-09-04T14:48:09.858654Z",
"structure_string": "Al8 H24 O24\n1.0\n8.796218 0.000000 0.000000\n0.000000 5.203629 0.000000\n0.000000 0.148123 9.337294\nAl H O\n8 24 24\ndirect\n0.668734 0.983655 0.506352 Al\n0.331266 0.016345 0.493648 Al\n0.168734 0.516345 0.493648 Al\n0.831266 0.483655 0.506352 Al\n0.168826 0.976385 0.993237 Al\n0.831174 0.023615 0.006763 Al\n0.668826 0.523615 0.006763 Al\n0.331174 0.476385 0.993237 Al\n0.988370 0.805065 0.378419 H\n0.011630 0.194935 0.621581 H\n0.488370 0.694935 0.621581 H\n0.511630 0.305065 0.378419 H\n0.862429 0.149462 0.310021 H\n0.137571 0.850538 0.689979 H\n0.362429 0.350538 0.689979 H\n0.637571 0.649462 0.310021 H\n0.133618 0.171211 0.302481 H\n0.866382 0.828789 0.697519 H\n0.633618 0.328789 0.697519 H\n0.366382 0.671211 0.302481 H\n0.017414 0.304004 0.112302 H\n0.982586 0.695996 0.887698 H\n0.517414 0.195996 0.887698 H\n0.482586 0.804004 0.112302 H\n0.342763 0.142069 0.196675 H\n0.657237 0.857931 0.803325 H\n0.842763 0.357931 0.803325 H\n0.157237 0.642069 0.196675 H\n0.139339 0.329008 0.798864 H\n0.860661 0.670992 0.201136 H\n0.639339 0.170992 0.201136 H\n0.360661 0.829008 0.798864 H\n0.990555 0.617104 0.381570 O\n0.009445 0.382896 0.618430 O\n0.490555 0.882896 0.618430 O\n0.509445 0.117104 0.381570 O\n0.824568 0.169639 0.407712 O\n0.175432 0.830361 0.592288 O\n0.324568 0.330361 0.592288 O\n0.675432 0.669639 0.407712 O\n0.197537 0.223860 0.381402 O\n0.802463 0.776140 0.618598 O\n0.697537 0.276140 0.618598 O\n0.302463 0.723860 0.381402 O\n0.009313 0.116395 0.118780 O\n0.990687 0.883605 0.881220 O\n0.509313 0.383605 0.881220 O\n0.490687 0.616395 0.118780 O\n0.326040 0.153661 0.093997 O\n0.673960 0.846339 0.906003 O\n0.826040 0.346339 0.906003 O\n0.173960 0.653661 0.093997 O\n0.195669 0.277495 0.884052 O\n0.804331 0.722505 0.115948 O\n0.695669 0.222505 0.115948 O\n0.304331 0.777495 0.884052 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.4245444890173578,
"density_atomic": 0.1310281725756215,
"volume": 427.38900267940625,
"volume_molar": 4.596065595377502,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -343.31080851,
"energy_per_atom": -6.130550151964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.82280851,
"band_gap": 4.8633,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.610000Z",
"spacegroup": 14
},
{
"id": "mp-972087",
"created_at": "2022-09-04T14:41:07.770423Z",
"structure_string": "Zr1 H3\n1.0\n3.126038 0.000000 0.000000\n0.000000 3.126038 0.000000\n0.000000 0.000000 3.126038\nZr H\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"H"
],
"chemical_system": "H-Zr",
"density": 5.123156846076667,
"density_atomic": 0.13094147609268103,
"volume": 30.547998383405883,
"volume_molar": 4.599108655028067,
"formula_full": "Zr1 H3",
"formula_reduced": "ZrH3",
"formula_anonymous": "AB3",
"energy": -20.27385808,
"energy_per_atom": -5.06846452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.73685808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.760000Z",
"spacegroup": 221
},
{
"id": "mp-1180894",
"created_at": "2022-09-04T14:43:07.391350Z",
"structure_string": "Li6 B2 H12\n1.0\n5.353607 -0.158567 -0.259598\n-0.264696 5.349410 -0.259598\n-0.155454 -0.158567 5.357642\nLi B H\n6 2 12\ndirect\n0.268274 0.506233 0.072593 Li\n0.072593 0.268274 0.506233 Li\n0.506233 0.072593 0.268274 Li\n0.731726 0.493767 0.927407 Li\n0.927407 0.731726 0.493767 Li\n0.493767 0.927407 0.731726 Li\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.785329 0.894150 0.047597 H\n0.047596 0.785328 0.894150 H\n0.894149 0.047596 0.785329 H\n0.214671 0.105850 0.952403 H\n0.952404 0.214672 0.105850 H\n0.105851 0.952404 0.214671 H\n0.458470 0.240320 0.939618 H\n0.939618 0.458470 0.240318 H\n0.240319 0.939619 0.458470 H\n0.541530 0.759680 0.060382 H\n0.060382 0.541530 0.759682 H\n0.759681 0.060381 0.541530 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.8192327894554403,
"density_atomic": 0.1309267636709291,
"volume": 152.7571555214481,
"volume_molar": 4.599625463236859,
"formula_full": "Li6 B2 H12",
"formula_reduced": "Li3BH6",
"formula_anonymous": "AB3C6",
"energy": -62.57427508000001,
"energy_per_atom": -3.1287137540000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.42627508000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.881000Z",
"spacegroup": 148
},
{
"id": "mp-1197106",
"created_at": "2022-09-04T14:46:53.783027Z",
"structure_string": "B24 H28 O24\n1.0\n8.284288 0.000000 0.000000\n0.000000 8.364368 0.000000\n-8.226490 0.000000 8.379456\nB H O\n24 28 24\ndirect\n0.558722 0.503977 0.888613 B\n0.558722 0.996023 0.388613 B\n0.441278 0.496023 0.111387 B\n0.441278 0.003977 0.611387 B\n0.354483 0.368853 0.843432 B\n0.354483 0.131147 0.343432 B\n0.645517 0.631147 0.156568 B\n0.645517 0.868853 0.656568 B\n0.224051 0.466009 0.898289 B\n0.224051 0.033991 0.398289 B\n0.775949 0.533991 0.101711 B\n0.775949 0.966009 0.601711 B\n0.352018 0.660074 0.980155 B\n0.352018 0.839926 0.480155 B\n0.647982 0.339926 0.019845 B\n0.647982 0.160074 0.519845 B\n0.560704 0.683449 0.973490 B\n0.560704 0.816551 0.473490 B\n0.439296 0.316551 0.026510 B\n0.439296 0.183449 0.526510 B\n0.298467 0.582327 0.812534 B\n0.298467 0.917673 0.312534 B\n0.701533 0.417673 0.187466 B\n0.701533 0.082327 0.687466 B\n0.675482 0.616245 0.786292 H\n0.675482 0.883755 0.286292 H\n0.324518 0.383755 0.213708 H\n0.324518 0.116245 0.713708 H\n0.520143 0.434222 0.692512 H\n0.520143 0.065778 0.192512 H\n0.479857 0.565778 0.307488 H\n0.479857 0.934222 0.807488 H\n0.073586 0.242183 0.654471 H\n0.073586 0.257817 0.154471 H\n0.926414 0.757817 0.345529 H\n0.926414 0.742183 0.845529 H\n0.957259 0.352767 0.842102 H\n0.957259 0.147233 0.342102 H\n0.042741 0.647233 0.157898 H\n0.042741 0.852767 0.657898 H\n0.170718 0.866769 0.882805 H\n0.170718 0.633231 0.382805 H\n0.829282 0.133231 0.117195 H\n0.829282 0.366769 0.617195 H\n0.774795 0.853920 0.015292 H\n0.774795 0.646080 0.515292 H\n0.225205 0.146080 0.984708 H\n0.225205 0.353920 0.484708 H\n0.165256 0.661060 0.595499 H\n0.165256 0.838940 0.095499 H\n0.834744 0.338940 0.404501 H\n0.834744 0.161060 0.904501 H\n0.614253 0.507053 0.794778 O\n0.614253 0.992947 0.294778 O\n0.385747 0.492947 0.205222 O\n0.385747 0.007053 0.705222 O\n0.235503 0.256023 0.713173 O\n0.235503 0.243977 0.213173 O\n0.764497 0.743977 0.286827 O\n0.764497 0.756023 0.786827 O\n0.988696 0.446257 0.808492 O\n0.988696 0.053743 0.308492 O\n0.011304 0.553743 0.191508 O\n0.011304 0.946257 0.691508 O\n0.220364 0.787333 0.965750 O\n0.220364 0.712667 0.465750 O\n0.779636 0.212667 0.034250 O\n0.779636 0.287333 0.534250 O\n0.612976 0.839135 0.951847 O\n0.612976 0.660865 0.451847 O\n0.387024 0.160865 0.048153 O\n0.387024 0.339135 0.548153 O\n0.122987 0.652648 0.655623 O\n0.122987 0.847352 0.155623 O\n0.877013 0.347352 0.344377 O\n0.877013 0.152648 0.844377 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 1.920888447803473,
"density_atomic": 0.13089089792387484,
"volume": 580.6362490094691,
"volume_molar": 4.600885818280833,
"formula_full": "B24 H28 O24",
"formula_reduced": "B6H7O6",
"formula_anonymous": "A6B6C7",
"energy": -472.33778019,
"energy_per_atom": -6.214970791973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.84978018999993,
"band_gap": 2.1929,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0341512,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.891000Z",
"spacegroup": 14
},
{
"id": "mp-866659",
"created_at": "2022-09-04T14:46:01.678341Z",
"structure_string": "H68 C38\n1.0\n7.334599 0.000000 0.000000\n0.000000 10.587570 0.000000\n0.000000 2.950408 10.429644\nH C\n68 38\ndirect\n0.191222 0.672264 0.973595 H\n0.691222 0.327736 0.026405 H\n0.367398 0.791500 0.942649 H\n0.867398 0.208500 0.057351 H\n0.943031 0.996777 0.044045 H\n0.443031 0.003223 0.955955 H\n0.919949 0.883502 0.951852 H\n0.419949 0.116498 0.048148 H\n0.685302 0.884120 0.193818 H\n0.185302 0.115880 0.806182 H\n0.662745 0.794116 0.079684 H\n0.162745 0.205884 0.920316 H\n0.059631 0.593144 0.378162 H\n0.559631 0.406856 0.621838 H\n0.853218 0.664728 0.410906 H\n0.353218 0.335272 0.589094 H\n0.135485 0.906104 0.017175 H\n0.635485 0.093896 0.982825 H\n0.472467 0.303679 0.862590 H\n0.972467 0.696321 0.137410 H\n0.318246 0.898548 0.758409 H\n0.818246 0.101452 0.241591 H\n0.393308 0.644854 0.067325 H\n0.893308 0.355146 0.932675 H\n0.291446 0.969043 0.592350 H\n0.791446 0.030957 0.407650 H\n0.117377 0.868163 0.681916 H\n0.617377 0.131837 0.318084 H\n0.675153 0.709799 0.245093 H\n0.175153 0.290201 0.754907 H\n0.786191 0.103200 0.812846 H\n0.286191 0.896800 0.187154 H\n0.483722 0.110971 0.699004 H\n0.983722 0.889029 0.300996 H\n0.548909 0.340548 0.202248 H\n0.048909 0.659452 0.797752 H\n0.600477 0.508669 0.388544 H\n0.100477 0.491331 0.611456 H\n0.397031 0.437175 0.351441 H\n0.897031 0.562825 0.648559 H\n0.505106 0.216634 0.458317 H\n0.005106 0.783366 0.541683 H\n0.358305 0.645101 0.507636 H\n0.858305 0.354899 0.492364 H\n0.779240 0.062145 0.602448 H\n0.279240 0.937855 0.397552 H\n0.477777 0.849427 0.378634 H\n0.977777 0.150573 0.621366 H\n0.306459 0.724789 0.255884 H\n0.806459 0.275211 0.744116 H\n0.400601 0.554703 0.711187 H\n0.900601 0.445297 0.288813 H\n0.115757 0.492895 0.833395 H\n0.615757 0.507105 0.166605 H\n0.093326 0.113452 0.435433 H\n0.593326 0.886548 0.564567 H\n0.306698 0.196338 0.255891 H\n0.806698 0.803662 0.744109 H\n0.636492 0.715433 0.593679 H\n0.136492 0.284567 0.406321 H\n0.196291 0.349420 0.049709 H\n0.696291 0.650580 0.950291 H\n0.924080 0.489949 0.070925 H\n0.424080 0.510051 0.929075 H\n0.608085 0.864664 0.799100 H\n0.108085 0.135336 0.200900 H\n0.201003 0.423185 0.177798 H\n0.701003 0.576815 0.822202 H\n0.265520 0.879778 0.670462 C\n0.765520 0.120222 0.329538 C\n0.339586 0.685752 0.969838 C\n0.839586 0.314248 0.030162 C\n0.037823 0.799799 0.279869 C\n0.537823 0.200201 0.720131 C\n0.246144 0.815248 0.269891 C\n0.746144 0.184752 0.730109 C\n0.328566 0.841779 0.390868 C\n0.828566 0.158221 0.609132 C\n0.360474 0.760752 0.642136 C\n0.860474 0.239248 0.357864 C\n0.988777 0.900312 0.036537 C\n0.488777 0.099688 0.963463 C\n0.728984 0.793889 0.170966 C\n0.228984 0.206111 0.829034 C\n0.937073 0.790603 0.156264 C\n0.437073 0.209397 0.843736 C\n0.001138 0.682420 0.396896 C\n0.501138 0.317580 0.603104 C\n0.285822 0.734680 0.514553 C\n0.785822 0.265320 0.485447 C\n0.080342 0.700264 0.522942 C\n0.580342 0.299736 0.477058 C\n0.631501 0.652192 0.857819 C\n0.131501 0.347808 0.142181 C\n0.659481 0.785157 0.760550 C\n0.159481 0.214843 0.239450 C\n0.568159 0.789466 0.632187 C\n0.068159 0.210534 0.367813 C\n0.045571 0.578758 0.635517 C\n0.545571 0.421242 0.364483 C\n0.129431 0.589253 0.761883 C\n0.629431 0.410747 0.238117 C\n0.331371 0.629251 0.748804 C\n0.831371 0.370749 0.251196 C\n0.428708 0.615946 0.879047 C\n0.928708 0.384054 0.120953 C\n",
"nsites": 106,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.0762719064209587,
"density_atomic": 0.1308771143747146,
"volume": 809.9200575015058,
"volume_molar": 4.601370368510719,
"formula_full": "H68 C38",
"formula_reduced": "H34C19",
"formula_anonymous": "A19B34",
"energy": -596.6180021,
"energy_per_atom": -5.628471717924528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.6180021,
"band_gap": 5.6797,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.430000Z",
"spacegroup": 4
},
{
"id": "mp-1245924",
"created_at": "2022-09-04T14:46:28.779925Z",
"structure_string": "Ti1 B12\n1.0\n4.502248 0.000000 2.599373\n1.500749 4.244760 2.599373\n0.000000 0.000000 5.198747\nTi B\n1 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.839375 0.500000 0.500000 B\n0.500000 0.500000 0.839375 B\n0.839375 0.160625 0.500000 B\n0.500000 0.839375 0.160625 B\n0.500000 0.160625 0.839375 B\n0.500000 0.839375 0.500000 B\n0.839375 0.500000 0.160625 B\n0.160625 0.839375 0.500000 B\n0.500000 0.160625 0.500000 B\n0.160625 0.500000 0.839375 B\n0.500000 0.500000 0.160625 B\n0.160625 0.500000 0.500000 B\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ti",
"B"
],
"chemical_system": "B-Ti",
"density": 2.9683039966529012,
"density_atomic": 0.130846501614532,
"volume": 99.35305751083375,
"volume_molar": 4.602446902050893,
"formula_full": "Ti1 B12",
"formula_reduced": "TiB12",
"formula_anonymous": "AB12",
"energy": -89.2647268,
"energy_per_atom": -6.866517446153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.2647268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.209000Z",
"spacegroup": 225
}
]
}