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=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12171",
"results": [
{
"id": "mp-1201694",
"created_at": "2022-09-04T14:43:23.553063Z",
"structure_string": "K8 Tc36 O108 F44\n1.0\n8.554892 0.000000 -0.405353\n0.000000 14.664293 0.000000\n0.006460 0.000000 25.700964\nK Tc O F\n8 36 108 44\ndirect\n0.746189 0.449271 0.776383 K\n0.253811 0.949271 0.723617 K\n0.253811 0.550729 0.223617 K\n0.746189 0.050729 0.276383 K\n0.685531 0.711539 0.501252 K\n0.314469 0.211539 0.998748 K\n0.314469 0.288461 0.498748 K\n0.685531 0.788461 0.001252 K\n0.036227 0.664578 0.690120 Tc\n0.963773 0.164578 0.809880 Tc\n0.963773 0.335422 0.309880 Tc\n0.036227 0.835422 0.190120 Tc\n0.449206 0.676589 0.668345 Tc\n0.550794 0.176589 0.831655 Tc\n0.550794 0.323411 0.331655 Tc\n0.449206 0.823411 0.168345 Tc\n0.183605 0.594276 0.565196 Tc\n0.816395 0.094276 0.934804 Tc\n0.816395 0.405724 0.434804 Tc\n0.183605 0.905724 0.065196 Tc\n0.421252 0.642734 0.861521 Tc\n0.578748 0.142734 0.638479 Tc\n0.578748 0.357266 0.138479 Tc\n0.421252 0.857266 0.361521 Tc\n0.008509 0.657546 0.885475 Tc\n0.991491 0.157546 0.614525 Tc\n0.991491 0.342454 0.114525 Tc\n0.008509 0.842454 0.385475 Tc\n0.194642 0.435842 0.877405 Tc\n0.805358 0.935842 0.622595 Tc\n0.805358 0.564158 0.122595 Tc\n0.194642 0.064158 0.377405 Tc\n0.705958 0.412736 0.951781 Tc\n0.294042 0.912736 0.548219 Tc\n0.294042 0.587264 0.048219 Tc\n0.705958 0.087264 0.451781 Tc\n0.718955 0.438503 0.595686 Tc\n0.281045 0.938503 0.904314 Tc\n0.281045 0.561497 0.404314 Tc\n0.718955 0.061497 0.095686 Tc\n0.259654 0.365561 0.701217 Tc\n0.740346 0.865561 0.798783 Tc\n0.740346 0.634439 0.298783 Tc\n0.259654 0.134439 0.201217 Tc\n0.088765 0.761889 0.723271 O\n0.911235 0.261889 0.776729 O\n0.911235 0.238111 0.276729 O\n0.088765 0.738111 0.223271 O\n0.949937 0.596512 0.734530 O\n0.050063 0.096512 0.765470 O\n0.050063 0.403488 0.265470 O\n0.949937 0.903488 0.234531 O\n0.886676 0.699530 0.648488 O\n0.113324 0.199530 0.851512 O\n0.113324 0.300470 0.351512 O\n0.886676 0.800470 0.148488 O\n0.593692 0.614203 0.699505 O\n0.406308 0.114203 0.800495 O\n0.406308 0.385797 0.300495 O\n0.593692 0.885797 0.199505 O\n0.425271 0.770641 0.706704 O\n0.574729 0.270641 0.793296 O\n0.574729 0.229359 0.293296 O\n0.425271 0.729359 0.206704 O\n0.531819 0.720057 0.614237 O\n0.468181 0.220057 0.885763 O\n0.468181 0.279943 0.385763 O\n0.531819 0.779943 0.114237 O\n0.319285 0.651213 0.530410 O\n0.680715 0.151213 0.969590 O\n0.680715 0.348787 0.469590 O\n0.319285 0.848787 0.030410 O\n0.010219 0.641834 0.543363 O\n0.989781 0.141834 0.956637 O\n0.989781 0.358166 0.456637 O\n0.010219 0.858166 0.043363 O\n0.181542 0.486208 0.540032 O\n0.818458 0.986208 0.959968 O\n0.818458 0.513792 0.459968 O\n0.181542 0.013792 0.040032 O\n0.373403 0.737869 0.825631 O\n0.626597 0.237869 0.674369 O\n0.626597 0.262131 0.174369 O\n0.373403 0.762131 0.325631 O\n0.509027 0.573375 0.817973 O\n0.490973 0.073375 0.682027 O\n0.490973 0.426625 0.182027 O\n0.509027 0.926625 0.317973 O\n0.568938 0.677685 0.904008 O\n0.431062 0.177685 0.595992 O\n0.431062 0.322315 0.095992 O\n0.568938 0.822315 0.404008 O\n0.927245 0.705370 0.938485 O\n0.072755 0.205370 0.561515 O\n0.072755 0.294630 0.061515 O\n0.927245 0.794630 0.438485 O\n0.030777 0.746298 0.843192 O\n0.969223 0.246299 0.656808 O\n0.969223 0.253702 0.156808 O\n0.030777 0.753702 0.343192 O\n0.861350 0.594910 0.855496 O\n0.138650 0.094910 0.644504 O\n0.138650 0.405090 0.144504 O\n0.861350 0.905090 0.355496 O\n0.012195 0.414686 0.849771 O\n0.987805 0.914686 0.650229 O\n0.987805 0.585314 0.150229 O\n0.012195 0.085314 0.349771 O\n0.218738 0.358964 0.927095 O\n0.781262 0.858964 0.572905 O\n0.781262 0.641036 0.072905 O\n0.218738 0.141036 0.427095 O\n0.315692 0.399224 0.830579 O\n0.684308 0.899224 0.669421 O\n0.684308 0.600776 0.169421 O\n0.315692 0.100776 0.330579 O\n0.672357 0.411173 0.885688 O\n0.327643 0.911173 0.614312 O\n0.327643 0.588827 0.114312 O\n0.672357 0.088827 0.385688 O\n0.874765 0.354781 0.966450 O\n0.125235 0.854781 0.533550 O\n0.125235 0.645219 0.033550 O\n0.874765 0.145219 0.466450 O\n0.728704 0.522654 0.971916 O\n0.271296 0.022654 0.528084 O\n0.271296 0.477346 0.028084 O\n0.728704 0.977346 0.471916 O\n0.555526 0.377451 0.577769 O\n0.444474 0.877451 0.922231 O\n0.444474 0.622549 0.422231 O\n0.555526 0.122549 0.077769 O\n0.876024 0.388356 0.569356 O\n0.123976 0.888356 0.930644 O\n0.123976 0.611644 0.430644 O\n0.876024 0.111644 0.069356 O\n0.699181 0.545703 0.570145 O\n0.300819 0.045703 0.929855 O\n0.300819 0.454297 0.429855 O\n0.699181 0.954297 0.070145 O\n0.239776 0.361223 0.634903 O\n0.760224 0.861223 0.865097 O\n0.760224 0.638777 0.365097 O\n0.239776 0.138777 0.134903 O\n0.274132 0.256716 0.724366 O\n0.725868 0.756716 0.775634 O\n0.725868 0.743284 0.275634 O\n0.274132 0.243284 0.224366 O\n0.099763 0.416223 0.725884 O\n0.900237 0.916223 0.774116 O\n0.900237 0.583777 0.274116 O\n0.099763 0.083777 0.225884 O\n0.069570 0.555619 0.634381 F\n0.930430 0.055619 0.865619 F\n0.930430 0.444381 0.365619 F\n0.069570 0.944381 0.134381 F\n0.265391 0.613426 0.708569 F\n0.734609 0.113426 0.791431 F\n0.734609 0.386574 0.291431 F\n0.265391 0.886574 0.208569 F\n0.372544 0.562818 0.620656 F\n0.627456 0.062818 0.879344 F\n0.627456 0.437182 0.379344 F\n0.372544 0.937182 0.120656 F\n0.209835 0.704493 0.627445 F\n0.790165 0.204493 0.872555 F\n0.790165 0.295507 0.372555 F\n0.209835 0.795507 0.127445 F\n0.379529 0.521410 0.907403 F\n0.620471 0.021410 0.592597 F\n0.620471 0.478590 0.092597 F\n0.379529 0.978590 0.407403 F\n0.244397 0.682906 0.913284 F\n0.755603 0.182906 0.586716 F\n0.755603 0.317094 0.086716 F\n0.244397 0.817094 0.413284 F\n0.082327 0.535621 0.924376 F\n0.917673 0.035621 0.575624 F\n0.917673 0.464379 0.075624 F\n0.082327 0.964379 0.424376 F\n0.188009 0.577158 0.838273 F\n0.811991 0.077158 0.661727 F\n0.811991 0.422842 0.161727 F\n0.188009 0.922842 0.338273 F\n0.541237 0.356905 0.984742 F\n0.458763 0.856905 0.515258 F\n0.458763 0.643095 0.015258 F\n0.541237 0.143095 0.484742 F\n0.752167 0.442389 0.667811 F\n0.247833 0.942389 0.832189 F\n0.247833 0.557611 0.332189 F\n0.752167 0.057611 0.167811 F\n0.443588 0.428684 0.719334 F\n0.556412 0.928684 0.780666 F\n0.556412 0.571316 0.280666 F\n0.443588 0.071316 0.219334 F\n",
"nsites": 196,
"nelements": 4,
"elements": [
"K",
"Tc",
"O",
"F"
],
"chemical_system": "F-K-O-Tc",
"density": 3.2984837099582274,
"density_atomic": 0.060789115606447494,
"volume": 3224.2614166147137,
"volume_molar": 9.906610254025923,
"formula_full": "K8 Tc36 O108 F44",
"formula_reduced": "K2Tc9O27F11",
"formula_anonymous": "A2B9C11D27",
"energy": -1403.41438521,
"energy_per_atom": -7.160277475561225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1308.89038521,
"band_gap": 2.6543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.049044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.584000Z",
"spacegroup": 14
},
{
"id": "mp-1203987",
"created_at": "2022-09-04T14:48:11.230615Z",
"structure_string": "Co4 P12 H132 C44 I4\n1.0\n-9.421626 0.000000 -0.062228\n-0.095809 0.000000 -14.555415\n0.000000 -16.830831 0.000000\nCo P H C I\n4 12 132 44 4\ndirect\n0.735513 0.794061 0.550883 Co\n0.264487 0.705939 0.050883 Co\n0.264487 0.205939 0.449117 Co\n0.735513 0.294061 0.949117 Co\n0.706393 0.903767 0.647991 P\n0.293607 0.596233 0.147991 P\n0.293607 0.096233 0.352009 P\n0.706393 0.403767 0.852009 P\n0.968875 0.753631 0.586359 P\n0.031125 0.746369 0.086359 P\n0.031125 0.246369 0.413641 P\n0.968875 0.253631 0.913641 P\n0.702908 0.680325 0.460428 P\n0.297092 0.819675 0.960428 P\n0.297092 0.319675 0.539572 P\n0.702908 0.180325 0.039572 P\n0.858989 0.942374 0.501875 H\n0.141011 0.557626 0.001875 H\n0.141011 0.057626 0.498125 H\n0.858989 0.442374 0.998125 H\n0.907629 0.848849 0.438677 H\n0.092371 0.651151 0.938677 H\n0.092371 0.151151 0.561323 H\n0.907629 0.348849 0.061323 H\n0.739453 0.903489 0.428261 H\n0.260547 0.596511 0.928261 H\n0.260547 0.096511 0.571739 H\n0.739453 0.403489 0.071739 H\n0.546692 0.838046 0.441162 H\n0.453308 0.661954 0.941162 H\n0.453308 0.161954 0.558838 H\n0.546692 0.338046 0.058838 H\n0.459136 0.808976 0.531967 H\n0.540864 0.691024 0.031967 H\n0.540864 0.191024 0.468033 H\n0.459136 0.308976 0.968033 H\n0.539858 0.918501 0.518317 H\n0.460142 0.581499 0.018317 H\n0.460142 0.081499 0.481683 H\n0.539858 0.418501 0.981683 H\n0.742207 0.065350 0.679564 H\n0.257793 0.434650 0.179564 H\n0.257793 0.934650 0.320436 H\n0.742207 0.565350 0.820436 H\n0.888027 0.020670 0.623039 H\n0.111973 0.479330 0.123039 H\n0.111973 0.979330 0.376961 H\n0.888027 0.520670 0.876961 H\n0.724297 0.048918 0.575037 H\n0.275703 0.451082 0.075037 H\n0.275703 0.951082 0.424963 H\n0.724297 0.548918 0.924963 H\n0.712768 0.835175 0.779832 H\n0.287232 0.664825 0.279832 H\n0.287232 0.164825 0.220168 H\n0.712768 0.335175 0.720168 H\n0.887966 0.859618 0.747632 H\n0.112034 0.640382 0.247632 H\n0.112034 0.140382 0.252368 H\n0.887966 0.359618 0.752368 H\n0.774593 0.950882 0.781406 H\n0.225407 0.549118 0.281406 H\n0.225407 0.049118 0.218594 H\n0.774593 0.450882 0.718594 H\n0.466794 0.970308 0.630808 H\n0.533206 0.529692 0.130808 H\n0.533206 0.029692 0.369192 H\n0.466794 0.470308 0.869192 H\n0.466723 0.871434 0.693905 H\n0.533277 0.628566 0.193905 H\n0.533277 0.128566 0.306095 H\n0.466723 0.371434 0.806095 H\n0.529071 0.979649 0.730326 H\n0.470929 0.520351 0.230326 H\n0.470929 0.020351 0.269674 H\n0.529071 0.479649 0.769674 H\n0.940572 0.678556 0.715372 H\n0.059428 0.821444 0.215371 H\n0.059428 0.321444 0.284629 H\n0.940572 0.178556 0.784628 H\n0.976934 0.596979 0.639991 H\n0.023066 0.903021 0.139991 H\n0.023066 0.403021 0.360009 H\n0.976934 0.096979 0.860009 H\n0.118484 0.664294 0.678813 H\n0.881516 0.835706 0.178813 H\n0.881516 0.335706 0.321187 H\n0.118484 0.164294 0.821187 H\n0.199542 0.816288 0.625074 H\n0.800458 0.683712 0.125074 H\n0.800458 0.183712 0.374926 H\n0.199542 0.316288 0.874926 H\n0.087275 0.903602 0.584237 H\n0.912725 0.596398 0.084237 H\n0.912725 0.096398 0.415763 H\n0.087275 0.403602 0.915763 H\n0.061790 0.865307 0.683657 H\n0.938210 0.634693 0.183657 H\n0.938210 0.134693 0.316343 H\n0.061790 0.365307 0.816343 H\n0.049236 0.652315 0.475975 H\n0.950764 0.847685 0.975975 H\n0.950764 0.347685 0.524025 H\n0.049236 0.152315 0.024025 H\n0.106335 0.767397 0.463582 H\n0.893665 0.732603 0.963582 H\n0.893665 0.232603 0.536418 H\n0.106335 0.267397 0.036418 H\n0.194195 0.694057 0.532723 H\n0.805805 0.805943 0.032723 H\n0.805805 0.305943 0.467277 H\n0.194195 0.194057 0.967277 H\n0.524258 0.588695 0.392815 H\n0.475742 0.911305 0.892815 H\n0.475742 0.411305 0.607185 H\n0.524258 0.088695 0.107185 H\n0.467873 0.620489 0.490483 H\n0.532127 0.879511 0.990483 H\n0.532127 0.379511 0.509517 H\n0.467873 0.120489 0.009517 H\n0.459008 0.702189 0.411381 H\n0.540992 0.797811 0.911381 H\n0.540992 0.297811 0.588619 H\n0.459008 0.202189 0.088619 H\n0.710635 0.755459 0.330048 H\n0.289365 0.744541 0.830048 H\n0.289365 0.244541 0.669952 H\n0.710635 0.255459 0.169952 H\n0.881303 0.711862 0.357555 H\n0.118697 0.788138 0.857555 H\n0.118697 0.288138 0.642445 H\n0.881303 0.211862 0.142445 H\n0.747845 0.635569 0.322732 H\n0.252155 0.864431 0.822732 H\n0.252155 0.364431 0.677268 H\n0.747845 0.135569 0.177268 H\n0.892037 0.567978 0.490851 H\n0.107963 0.932022 0.990851 H\n0.107963 0.432022 0.509149 H\n0.892037 0.067978 0.009149 H\n0.725718 0.535735 0.531868 H\n0.274282 0.964265 0.031868 H\n0.274282 0.464265 0.468132 H\n0.725718 0.035735 0.968132 H\n0.759309 0.520563 0.427871 H\n0.240691 0.979437 0.927871 H\n0.240691 0.479437 0.572129 H\n0.759309 0.020563 0.072129 H\n0.819863 0.880759 0.471836 C\n0.180137 0.619241 0.971836 C\n0.180137 0.119241 0.528164 C\n0.819863 0.380759 0.028164 C\n0.550305 0.844607 0.506272 C\n0.449695 0.655393 0.006272 C\n0.449695 0.155393 0.493728 C\n0.550305 0.344607 0.993728 C\n0.772015 0.020710 0.629319 C\n0.227985 0.479290 0.129319 C\n0.227985 0.979290 0.370681 C\n0.772015 0.520710 0.870681 C\n0.778310 0.885326 0.748866 C\n0.221690 0.614674 0.248866 C\n0.221690 0.114674 0.251134 C\n0.778310 0.385326 0.751134 C\n0.523721 0.934098 0.678302 C\n0.476279 0.565902 0.178302 C\n0.476279 0.065902 0.321698 C\n0.523721 0.434098 0.821698 C\n0.005420 0.664953 0.662413 C\n0.994580 0.835047 0.162413 C\n0.994580 0.335047 0.337587 C\n0.005420 0.164953 0.837587 C\n0.089884 0.843528 0.623370 C\n0.910116 0.656472 0.123370 C\n0.910116 0.156472 0.376630 C\n0.089884 0.343528 0.876630 C\n0.090237 0.712405 0.507020 C\n0.909763 0.787595 0.007020 C\n0.909763 0.287595 0.492980 C\n0.090237 0.212405 0.992980 C\n0.520493 0.644832 0.436470 C\n0.479507 0.855168 0.936470 C\n0.479507 0.355168 0.563530 C\n0.520493 0.144832 0.063530 C\n0.767169 0.697620 0.358026 C\n0.232831 0.802380 0.858026 C\n0.232831 0.302380 0.641974 C\n0.767169 0.197620 0.141974 C\n0.777700 0.564893 0.479614 C\n0.222300 0.935107 0.979614 C\n0.222300 0.435107 0.520386 C\n0.777700 0.064893 0.020386 C\n0.600916 0.679361 0.654895 I\n0.399084 0.820639 0.154895 I\n0.399084 0.320639 0.345105 I\n0.600916 0.179361 0.845105 I\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Co-H-I-P",
"density": 1.2781756706741272,
"density_atomic": 0.0849217510640691,
"volume": 2308.0070481840166,
"volume_molar": 7.091399652671557,
"formula_full": "Co4 P12 H132 C44 I4",
"formula_reduced": "CoP3H33C11I",
"formula_anonymous": "ABC3D11E33",
"energy": -989.2334835299998,
"energy_per_atom": -5.047109609846938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.71748353,
"band_gap": 1.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.083000Z",
"spacegroup": 14
},
{
"id": "mp-1202148",
"created_at": "2022-09-04T14:48:11.419682Z",
"structure_string": "B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 0.483139 0.165915 H\n0.984349 0.398399 0.632871 H\n0.015651 0.601601 0.367129 H\n0.826029 0.343405 0.574342 H\n0.173971 0.656595 0.425658 H\n0.888049 0.489539 0.636022 H\n0.111951 0.510461 0.363978 H\n0.570437 0.129415 0.587885 H\n0.429563 0.870585 0.412115 H\n0.660110 0.212986 0.549528 H\n0.339890 0.787014 0.450472 H\n0.603633 0.066176 0.489145 H\n0.396367 0.933824 0.510855 H\n0.802184 0.956441 0.910549 H\n0.197816 0.043559 0.089451 H\n0.801466 0.923937 0.795407 H\n0.198534 0.076063 0.204593 H\n0.940183 0.981254 0.894428 H\n0.059817 0.018746 0.105572 H\n0.985909 0.209243 0.027107 H\n0.014091 0.790757 0.972893 H\n0.870650 0.281022 0.004699 H\n0.129350 0.718978 0.995301 H\n0.843439 0.150654 0.025472 H\n0.156561 0.849346 0.974528 H\n0.891239 0.180146 0.558452 H\n0.108761 0.819854 0.441548 H\n0.953073 0.082347 0.609044 H\n0.046927 0.917653 0.390956 H\n0.823262 0.033271 0.501978 H\n0.176738 0.966729 0.498022 H\n0.270218 0.400490 0.022620 H\n0.729782 0.599510 0.977380 H\n0.164371 0.476147 0.980509 H\n0.835629 0.523853 0.019491 H\n0.137375 0.388057 0.045605 H\n0.862625 0.611943 0.954395 H\n0.246245 0.189598 0.957690 H\n0.753755 0.810402 0.042310 H\n0.112012 0.148868 0.974024 H\n0.887988 0.851132 0.025976 H\n0.118942 0.088915 0.862940 H\n0.881058 0.911085 0.137060 H\n0.674585 0.345780 0.684229 H\n0.325415 0.654220 0.315771 H\n0.742041 0.416942 0.807293 H\n0.257959 0.583058 0.192707 H\n0.743045 0.492526 0.727776 H\n0.256955 0.507474 0.272224 H\n0.674659 0.911204 0.542173 H\n0.325341 0.088796 0.457827 H\n0.795071 0.923582 0.648118 H\n0.204929 0.076418 0.351882 H\n0.655099 0.945105 0.650354 H\n0.344901 0.054895 0.349646 H\n0.898271 0.224542 0.785378 Rh\n0.101729 0.775458 0.214622 Rh\n0.412574 0.657133 0.917399 C\n0.587426 0.342867 0.082601 C\n0.506841 0.679862 0.706910 C\n0.493159 0.320138 0.293090 C\n0.528233 0.808362 0.062616 C\n0.471767 0.191638 0.937384 C\n0.514734 0.824083 0.913444 C\n0.485266 0.175917 0.086556 C\n0.716685 0.693254 0.723277 C\n0.283315 0.306746 0.276723 C\n0.338554 0.850449 0.688957 C\n0.661446 0.149551 0.311043 C\n0.309472 0.758748 0.717161 C\n0.690528 0.241252 0.282839 C\n0.685213 0.672420 0.627610 C\n0.314787 0.327580 0.372390 C\n0.205234 0.753546 0.735686 C\n0.794766 0.246454 0.264314 C\n0.230879 0.297982 0.600179 C\n0.769121 0.702018 0.399821 C\n0.480678 0.658226 0.610987 C\n0.519322 0.341774 0.389013 C\n0.454196 0.700396 0.015252 C\n0.545804 0.299604 0.984748 C\n0.165124 0.371855 0.572269 C\n0.834876 0.628145 0.427731 C\n0.271496 0.929256 0.679102 C\n0.728504 0.070744 0.320898 C\n0.212597 0.487281 0.617585 C\n0.787403 0.512719 0.382415 C\n0.134802 0.829535 0.726316 C\n0.865198 0.170465 0.273684 C\n0.564927 0.654671 0.570650 C\n0.435073 0.345329 0.429350 C\n0.557418 0.871617 0.010529 C\n0.442582 0.128383 0.989471 C\n0.386681 0.456441 0.716915 C\n0.613319 0.543559 0.283085 C\n0.168303 0.918553 0.697384 C\n0.831697 0.081447 0.302616 C\n0.343772 0.341210 0.673126 C\n0.656228 0.658790 0.326874 C\n0.442640 0.714975 0.861630 C\n0.557360 0.285025 0.138370 C\n0.324691 0.535550 0.692805 C\n0.675309 0.464450 0.307195 C\n0.628675 0.695953 0.760248 C\n0.371325 0.304047 0.239752 C\n0.184665 0.299751 0.816252 C\n0.815335 0.700249 0.183748 C\n0.673267 0.110651 0.833845 C\n0.326733 0.889349 0.166155 C\n0.998194 0.515890 0.830027 C\n0.001806 0.484110 0.169973 C\n0.898023 0.405653 0.636518 C\n0.101977 0.594347 0.363482 C\n0.639128 0.131102 0.558268 C\n0.360872 0.868898 0.441732 C\n0.845699 0.982976 0.867037 C\n0.154301 0.017024 0.132963 C\n0.889040 0.198239 0.993144 C\n0.110960 0.801761 0.006856 C\n0.869365 0.100091 0.569907 C\n0.130635 0.899909 0.430093 C\n0.174341 0.397344 0.993684 C\n0.825659 0.602656 0.006316 C\n0.148076 0.165286 0.923417 C\n0.851924 0.834714 0.076583 C\n0.749414 0.412607 0.740293 C\n0.250586 0.587393 0.259707 C\n0.719267 0.957309 0.617748 C\n0.280733 0.042691 0.382252 C\n0.338267 0.551887 0.878799 F\n0.661733 0.448113 0.121201 F\n0.142873 0.551709 0.582269 F\n0.857127 0.448291 0.417731 F\n0.629157 0.977458 0.055128 F\n0.370843 0.022542 0.944872 F\n0.498032 0.492447 0.787620 F\n0.501968 0.507553 0.212380 F\n0.833259 0.710048 0.780143 F\n0.166741 0.289952 0.219857 F\n0.670893 0.714897 0.854405 F\n0.329107 0.285103 0.145595 F\n0.549996 0.890751 0.868221 F\n0.450004 0.109249 0.131779 F\n0.168865 0.670808 0.767133 F\n0.831135 0.329192 0.232867 F\n0.439300 0.871195 0.670897 F\n0.560700 0.128805 0.329103 F\n0.056647 0.330526 0.499238 F\n0.943353 0.669474 0.500762 F\n0.307726 0.017229 0.653507 F\n0.692274 0.982771 0.346493 F\n0.422449 0.638250 0.064507 F\n0.577551 0.361750 0.935493 F\n0.365027 0.639043 0.550248 F\n0.634973 0.360957 0.449752 F\n0.571956 0.850740 0.157000 F\n0.428044 0.149260 0.843000 F\n0.531690 0.634349 0.477065 F\n0.468310 0.365651 0.522935 F\n0.410509 0.270541 0.699689 F\n0.589491 0.729459 0.300310 F\n0.769415 0.669139 0.591271 F\n0.230585 0.330861 0.408729 F\n0.102374 0.994509 0.688928 F\n0.897626 0.005491 0.311072 F\n0.035768 0.819306 0.746521 F\n0.964232 0.180694 0.253479 F\n0.186396 0.186241 0.555978 F\n0.813604 0.813759 0.444022 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Rh",
"C",
"F"
],
"chemical_system": "B-C-F-H-P-Rh",
"density": 1.6279896458212915,
"density_atomic": 0.08845014852262185,
"volume": 2215.9374887863687,
"volume_molar": 6.808514016751243,
"formula_full": "B2 P8 H72 Rh2 C72 F40",
"formula_reduced": "BP4H36Rh(C9F5)4",
"formula_anonymous": "ABC4D20E36F36",
"energy": -1162.74356757,
"energy_per_atom": -5.932365140663266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1144.26356757,
"band_gap": 2.5166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.872000Z",
"spacegroup": 2
},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
"energy_per_atom": -4.90702074213198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.5140862,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 Sr\n0.500000 0.667132 -0.000000 Sr\n0.500000 0.332868 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.344852 0.926695 0.288763 Ti\n0.344852 0.073305 0.288763 Ti\n0.655148 0.073305 0.711237 Ti\n0.655148 0.926695 0.711237 Ti\n0.846466 0.869059 0.295115 Ti\n0.846466 0.130941 0.295115 Ti\n0.153534 0.130941 0.704885 Ti\n0.153534 0.869059 0.704885 Ti\n0.974402 0.727838 0.272070 Ti\n0.974402 0.272162 0.272070 Ti\n0.025598 0.272162 0.727930 Ti\n0.025598 0.727838 0.727930 Ti\n0.978951 0.576689 0.271730 Ti\n0.978951 0.423311 0.271730 Ti\n0.021049 0.423311 0.728270 Ti\n0.021049 0.576689 0.728270 Ti\n0.003941 0.915289 0.187329 Ti\n0.003941 0.084711 0.187329 Ti\n0.996059 0.084711 0.812671 Ti\n0.996059 0.915289 0.812671 Ti\n0.015688 0.250913 0.179325 Ti\n0.015688 0.749087 0.179325 Ti\n0.984312 0.749087 0.820675 Ti\n0.984312 0.250913 0.820675 Ti\n0.010246 0.582912 0.177655 Ti\n0.010246 0.417088 0.177655 Ti\n0.989754 0.417088 0.822345 Ti\n0.989754 0.582912 0.822345 Ti\n0.498711 0.916909 0.094364 Ti\n0.498711 0.083091 0.094364 Ti\n0.501289 0.083091 0.905636 Ti\n0.501289 0.916909 0.905636 Ti\n0.502889 0.748816 0.092315 Ti\n0.502889 0.251184 0.092315 Ti\n0.497111 0.251184 0.907685 Ti\n0.497111 0.748816 0.907685 Ti\n0.502642 0.582759 0.092048 Ti\n0.502642 0.417241 0.092048 Ti\n0.497358 0.417241 0.907952 Ti\n0.497358 0.582759 0.907952 Ti\n-0.000000 0.917364 -0.000000 Ti\n-0.000000 0.082636 -0.000000 Ti\n-0.000000 0.751692 -0.000000 Ti\n-0.000000 0.248308 -0.000000 Ti\n-0.000000 0.583660 -0.000000 Ti\n-0.000000 0.416340 -0.000000 Ti\n0.460909 -0.000000 0.283347 O\n0.539091 -0.000000 0.716653 O\n0.065192 0.919968 0.317254 O\n0.065192 0.080032 0.317254 O\n0.934808 0.080032 0.682746 O\n0.934808 0.919968 0.682746 O\n0.554063 0.879753 0.318268 O\n0.554063 0.120247 0.318268 O\n0.445937 0.120247 0.681732 O\n0.445937 0.879753 0.681732 O\n0.943760 0.794685 0.304610 O\n0.943760 0.205315 0.304610 O\n0.056240 0.205315 0.695390 O\n0.056240 0.794685 0.695390 O\n0.960860 0.652344 0.294420 O\n0.960860 0.347656 0.294420 O\n0.039140 0.347656 0.705580 O\n0.039140 0.652344 0.705580 O\n0.966139 0.500000 0.293530 O\n0.033861 0.500000 0.706470 O\n0.794770 0.892836 0.237647 O\n0.794770 0.107164 0.237647 O\n0.205230 0.107164 0.762353 O\n0.205230 0.892836 0.762353 O\n0.288100 0.908658 0.230691 O\n0.288100 0.091342 0.230691 O\n0.711900 0.091342 0.769309 O\n0.711900 0.908658 0.769309 O\n0.222938 0.738679 0.235750 O\n0.222938 0.261321 0.235750 O\n0.777062 0.261321 0.764250 O\n0.777062 0.738679 0.764250 O\n0.760535 0.741233 0.226649 O\n0.760535 0.258768 0.226649 O\n0.239465 0.258767 0.773351 O\n0.239465 0.741233 0.773351 O\n0.226158 0.579869 0.234455 O\n0.226158 0.420131 0.234455 O\n0.773842 0.420131 0.765545 O\n0.773842 0.579869 0.765545 O\n0.760578 0.579776 0.226352 O\n0.760578 0.420224 0.226352 O\n0.239422 0.420224 0.773648 O\n0.239422 0.579776 0.773648 O\n0.990457 -0.000000 0.193260 O\n0.009543 -0.000000 0.806740 O\n0.030913 0.830352 0.178509 O\n0.030913 0.169648 0.178509 O\n0.969087 0.169648 0.821491 O\n0.969087 0.830352 0.821491 O\n0.012862 0.663851 0.175987 O\n0.012862 0.336149 0.175987 O\n0.987138 0.336149 0.824013 O\n0.987138 0.663851 0.824013 O\n0.017065 0.500000 0.175214 O\n0.982935 0.500000 0.824786 O\n0.243001 0.922443 0.139567 O\n0.243001 0.077557 0.139567 O\n0.756999 0.077557 0.860433 O\n0.756999 0.922443 0.860433 O\n0.742578 0.917487 0.145621 O\n0.742578 0.082513 0.145621 O\n0.257422 0.082513 0.854379 O\n0.257422 0.917487 0.854379 O\n0.305637 0.745882 0.144930 O\n0.305637 0.254118 0.144930 O\n0.694363 0.254118 0.855070 O\n0.694363 0.745882 0.855070 O\n0.789762 0.750873 0.131884 O\n0.789762 0.249127 0.131884 O\n0.210238 0.249127 0.868116 O\n0.210238 0.750873 0.868116 O\n0.306632 0.582765 0.143875 O\n0.306632 0.417235 0.143875 O\n0.693368 0.417235 0.856125 O\n0.693368 0.582765 0.856125 O\n0.786455 0.582727 0.130344 O\n0.786455 0.417273 0.130344 O\n0.213545 0.417273 0.869656 O\n0.213545 0.582727 0.869656 O\n0.516025 -0.000000 0.093275 O\n0.483975 0.000000 0.906725 O\n0.497756 0.835062 0.095589 O\n0.497756 0.164938 0.095589 O\n0.502244 0.164938 0.904411 O\n0.502244 0.835062 0.904411 O\n0.507829 0.667404 0.089009 O\n0.507829 0.332596 0.089009 O\n0.492171 0.332596 0.910991 O\n0.492171 0.667404 0.910991 O\n0.503959 0.500000 0.088614 O\n0.496041 0.500000 0.911386 O\n0.261307 0.917863 0.045538 O\n0.261307 0.082138 0.045538 O\n0.738693 0.082138 0.954462 O\n0.738693 0.917863 0.954462 O\n0.762005 0.916517 0.049174 O\n0.762005 0.083483 0.049174 O\n0.237995 0.083483 0.950826 O\n0.237995 0.916517 0.950826 O\n0.226872 0.752795 0.051490 O\n0.226872 0.247205 0.051490 O\n0.773128 0.247205 0.948510 O\n0.773128 0.752795 0.948510 O\n0.726975 0.753294 0.041171 O\n0.726975 0.246706 0.041171 O\n0.273025 0.246706 0.958829 O\n0.273025 0.753294 0.958829 O\n0.226728 0.584241 0.050761 O\n0.226728 0.415759 0.050761 O\n0.773272 0.415759 0.949239 O\n0.773272 0.584241 0.949239 O\n0.730560 0.583986 0.040644 O\n0.730560 0.416014 0.040644 O\n0.269440 0.416014 0.959356 O\n0.269440 0.583986 0.959356 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.835156 0.000000 O\n-0.000000 0.164844 -0.000000 O\n-0.000000 0.668818 -0.000000 O\n-0.000000 0.331182 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.8328911403235133,
"density_atomic": 0.049803746770834274,
"volume": 3975.6045044376338,
"volume_molar": 12.091742389804786,
"formula_full": "Sr30 Ti46 O122",
"formula_reduced": "Sr15Ti23O61",
"formula_anonymous": "A15B23C61",
"energy": -1709.50005461,
"energy_per_atom": -8.633838659646464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1625.68605461,
"band_gap": 1.8439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.167000Z",
"spacegroup": 10
},
{
"id": "mp-686230",
"created_at": "2022-09-04T14:43:12.934105Z",
"structure_string": "Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 0.890708 0.578140 Li\n0.280496 0.640745 0.728224 Li\n0.279600 0.141234 0.828226 Li\n0.781505 0.389903 0.778295 Li\n0.781259 0.890443 0.678208 Li\n0.273791 0.134247 0.930153 Li\n0.279484 0.640801 0.828291 Li\n0.783802 0.389736 0.878055 Li\n0.781812 0.889931 0.778239 Li\n0.282098 0.642196 0.927657 Li\n0.769450 0.391697 0.978925 Li\n0.782959 0.889397 0.878221 Li\n0.799978 0.903750 0.978127 Li\n0.001343 0.503770 0.998650 Nb\n0.000671 0.995226 0.100593 Nb\n0.502239 0.254476 0.049803 Nb\n0.996390 0.497460 0.100825 Nb\n0.500727 0.249953 0.150208 Nb\n0.487216 0.748384 0.052126 Nb\n0.002071 0.504382 0.198527 Nb\n0.998426 0.998615 0.300355 Nb\n0.505707 0.252709 0.249910 Nb\n0.498097 0.754350 0.149828 Nb\n0.998514 0.000493 0.400037 Nb\n0.000511 0.499824 0.300040 Nb\n0.499011 0.251031 0.350019 Nb\n0.495535 0.750115 0.251569 Nb\n0.998984 0.500455 0.400161 Nb\n0.999226 0.000472 0.500097 Nb\n0.500264 0.250295 0.450027 Nb\n0.501133 0.749121 0.350004 Nb\n0.999209 0.000237 0.600129 Nb\n0.998957 0.500449 0.500106 Nb\n0.499679 0.250459 0.550037 Nb\n0.499641 0.750531 0.450009 Nb\n0.999362 -0.000016 0.700129 Nb\n0.999207 0.500248 0.600129 Nb\n0.499196 0.250509 0.650063 Nb\n0.499729 0.750479 0.550037 Nb\n-0.000647 0.999804 0.800088 Nb\n0.999370 0.500022 0.700121 Nb\n0.498900 0.250553 0.750015 Nb\n0.499221 0.750506 0.650063 Nb\n0.001165 0.998513 0.900045 Nb\n-0.000186 0.499595 0.800067 Nb\n0.498062 0.250257 0.850163 Nb\n0.498744 0.750591 0.750032 Nb\n0.996685 0.499461 0.900372 Nb\n0.498042 0.750355 0.849976 Nb\n0.502000 0.250737 0.949636 Nb\n0.499340 0.755117 0.949557 Nb\n0.125618 0.174880 0.071246 O\n0.352582 0.364473 0.011180 O\n0.667140 0.058352 0.041369 O\n0.209999 0.433694 0.060979 O\n0.609688 0.114705 0.086256 O\n0.107957 0.679624 0.071983 O\n0.112987 0.204298 0.168209 O\n0.865175 0.303180 0.021653 O\n0.418063 0.840367 0.010911 O\n0.361066 0.358459 0.110992 O\n0.709207 0.558504 0.035490 O\n0.729766 0.056988 0.135034 O\n0.222370 0.436199 0.160645 O\n0.215723 0.934569 0.060315 O\n0.551574 0.107443 0.187200 O\n0.606572 0.603565 0.087495 O\n0.119679 0.176389 0.271849 O\n0.113032 0.680721 0.171720 O\n0.872913 0.303698 0.121326 O\n0.860343 0.785741 0.022942 O\n0.349859 0.365872 0.211528 O\n0.366790 0.856549 0.110426 O\n0.661677 0.059269 0.241552 O\n0.720202 0.552056 0.136127 O\n0.225729 0.932617 0.157282 O\n0.207367 0.431572 0.261827 O\n0.606813 0.114742 0.286728 O\n0.608814 0.609130 0.186335 O\n0.105252 0.679737 0.272592 O\n0.109328 0.178916 0.372142 O\n0.865423 0.302191 0.222043 O\n0.869991 0.804870 0.121183 O\n0.359916 0.358162 0.311340 O\n0.418522 0.832632 0.211657 O\n0.706784 0.559174 0.235540 O\n0.722585 0.054305 0.335868 O\n0.220022 0.429033 0.361200 O\n0.212794 0.934222 0.260811 O\n0.609915 0.108997 0.385932 O\n0.606970 0.602727 0.287787 O\n0.109907 0.179239 0.472082 O\n0.109363 0.679484 0.372145 O\n0.862149 0.786395 0.223218 O\n0.860203 0.301849 0.322548 O\n0.358264 0.360098 0.411108 O\n0.359520 0.858685 0.311201 O\n0.720125 0.055060 0.435829 O\n0.719980 0.554594 0.336123 O\n0.221534 0.927916 0.361133 O\n0.220670 0.428833 0.461088 O\n0.610257 0.609852 0.385909 O\n0.610218 0.109788 0.485852 O\n0.110119 0.179189 0.572034 O\n0.109604 0.679204 0.472095 O\n0.858989 0.304836 0.422140 O\n0.861010 0.804766 0.321929 O\n0.357955 0.859725 0.411153 O\n0.358504 0.359905 0.511075 O\n0.720425 0.554794 0.435876 O\n0.720647 0.054970 0.535816 O\n0.220644 0.429029 0.561028 O\n0.220438 0.928927 0.461097 O\n0.610280 0.109888 0.585822 O\n0.610189 0.609729 0.485861 O\n0.110605 0.179123 0.671958 O\n0.110141 0.679186 0.572034 O\n0.858672 0.804486 0.422136 O\n0.858745 0.304866 0.522079 O\n0.358839 0.359970 0.611001 O\n0.358533 0.859944 0.511069 O\n0.720888 0.054986 0.635779 O\n0.720582 0.554966 0.535817 O\n0.220614 0.429256 0.660944 O\n0.220637 0.929024 0.561032 O\n0.610245 0.110052 0.685786 O\n0.610271 0.609897 0.585821 O\n0.110606 0.679147 0.671957 O\n0.111308 0.179050 0.771803 O\n0.858843 0.804853 0.522087 O\n0.858697 0.305069 0.622025 O\n0.359353 0.359908 0.710888 O\n0.358821 0.859971 0.611004 O\n0.721138 0.055007 0.735754 O\n0.720860 0.554999 0.635783 O\n0.220293 0.429560 0.760802 O\n0.220656 0.929251 0.660937 O\n0.610460 0.110283 0.785743 O\n0.610287 0.610034 0.685788 O\n0.114649 0.178642 0.871479 O\n0.111292 0.678907 0.771816 O\n0.858533 0.305365 0.721912 O\n0.858705 0.805082 0.622023 O\n0.359364 0.859914 0.710878 O\n0.360532 0.359575 0.810711 O\n0.722698 0.054727 0.835693 O\n0.721184 0.554981 0.735751 O\n0.220337 0.929514 0.760802 O\n0.221480 0.430446 0.860437 O\n0.612590 0.110424 0.885651 O\n0.610294 0.610335 0.785756 O\n0.116020 0.200425 0.969232 O\n0.113642 0.678875 0.871604 O\n0.858145 0.305836 0.821730 O\n0.858452 0.805378 0.721909 O\n0.360412 0.859701 0.810736 O\n0.361641 0.359898 0.910795 O\n0.728655 0.057226 0.935050 O\n0.722404 0.554688 0.835725 O\n0.224322 0.436133 0.960262 O\n0.221970 0.930172 0.860483 O\n0.550111 0.107146 0.987237 O\n0.611198 0.610205 0.885642 O\n0.113818 0.679996 0.971667 O\n0.873295 0.305354 0.921115 O\n0.858300 0.805690 0.821742 O\n0.366265 0.857400 0.910230 O\n0.721651 0.552388 0.935849 O\n0.224605 0.932813 0.957222 O\n0.609552 0.609574 0.986219 O\n0.868607 0.805140 0.921206 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.234354521605624,
"density_atomic": 0.08814537068478914,
"volume": 2246.2892658090323,
"volume_molar": 6.832055629484367,
"formula_full": "Li40 Nb38 O120",
"formula_reduced": "Li20Nb19O60",
"formula_anonymous": "A19B20C60",
"energy": -1600.9879687200005,
"energy_per_atom": -8.085797821818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1518.54796872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5698864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.770000Z",
"spacegroup": 1
},
{
"id": "mp-1199394",
"created_at": "2022-09-04T14:45:25.226501Z",
"structure_string": "Si22 H132 C44\n1.0\n9.838894 0.000000 -0.414360\n4.919447 -9.110155 -0.207180\n-0.011554 0.000000 -26.283517\nSi H C\n22 132 44\ndirect\n0.608515 0.393859 0.260323 Si\n0.002374 0.606141 0.760323 Si\n0.748887 0.156032 0.297990 Si\n0.904920 0.843968 0.797990 Si\n0.647270 0.165070 0.383547 Si\n0.812340 0.834930 0.883547 Si\n0.421823 0.397743 0.387371 Si\n0.819566 0.602257 0.887371 Si\n0.364521 0.463021 0.301300 Si\n0.827541 0.536979 0.801300 Si\n0.622869 0.431997 0.169363 Si\n0.054866 0.568003 0.669363 Si\n0.457251 0.382915 0.119349 Si\n0.840166 0.617085 0.619349 Si\n0.563457 0.682741 0.153839 Si\n0.246198 0.317259 0.653839 Si\n0.876681 0.289535 0.132245 Si\n0.166216 0.710465 0.632245 Si\n0.817035 0.153439 0.448011 Si\n0.970474 0.846561 0.948011 Si\n0.590337 0.967201 0.399846 Si\n0.557538 0.032799 0.899846 Si\n0.624089 0.621290 0.286668 H\n0.245379 0.378710 0.786668 H\n0.711308 0.477187 0.331631 H\n0.188494 0.522814 0.831631 H\n0.811326 0.471486 0.273344 H\n0.282812 0.528514 0.773344 H\n0.013753 0.078065 0.261015 H\n0.091818 0.921935 0.761015 H\n0.973437 0.202034 0.312272 H\n0.175472 0.797966 0.812272 H\n0.025657 0.014837 0.324708 H\n0.040494 0.985163 0.824708 H\n0.770748 0.907622 0.281177 H\n0.678370 0.092378 0.781177 H\n0.613235 0.048189 0.248357 H\n0.661423 0.951811 0.748357 H\n0.806119 0.987863 0.225203 H\n0.793982 0.012137 0.725203 H\n0.498236 0.512359 0.457252 H\n0.010595 0.487641 0.957252 H\n0.532161 0.573548 0.396560 H\n0.105708 0.426452 0.896560 H\n0.340399 0.643621 0.422575 H\n0.984020 0.356379 0.922575 H\n0.174175 0.508967 0.438242 H\n0.683142 0.491033 0.938242 H\n0.181882 0.363853 0.401310 H\n0.545735 0.636146 0.901310 H\n0.289063 0.324367 0.457426 H\n0.613429 0.675633 0.957426 H\n0.268227 0.354711 0.236203 H\n0.622939 0.645289 0.736203 H\n0.339672 0.233160 0.289000 H\n0.572832 0.766840 0.789000 H\n0.157189 0.393627 0.294251 H\n0.550816 0.606373 0.794251 H\n0.106499 0.679720 0.316311 H\n0.786219 0.320280 0.816311 H\n0.248427 0.740020 0.309556 H\n0.988447 0.259980 0.809556 H\n0.183948 0.689242 0.254941 H\n0.873191 0.310758 0.754941 H\n0.405392 0.175287 0.107039 H\n0.580679 0.824713 0.607039 H\n0.594345 0.108166 0.130343 H\n0.702511 0.891834 0.630343 H\n0.430443 0.190826 0.172958 H\n0.621269 0.809174 0.672958 H\n0.220092 0.588759 0.163437 H\n0.808852 0.411241 0.663437 H\n0.214015 0.606595 0.096153 H\n0.820610 0.393405 0.596153 H\n0.172276 0.474961 0.126741 H\n0.647237 0.525039 0.626741 H\n0.445996 0.325392 0.029965 H\n0.771389 0.674608 0.529965 H\n0.462482 0.488532 0.032381 H\n0.951014 0.511468 0.532381 H\n0.628876 0.314451 0.038446 H\n0.943327 0.685549 0.538446 H\n0.289383 0.822190 0.186045 H\n0.111573 0.177810 0.686045 H\n0.415957 0.790324 0.236728 H\n0.206281 0.209676 0.736728 H\n0.387181 0.928115 0.190533 H\n0.315296 0.071885 0.690533 H\n0.497422 0.850065 0.079825 H\n0.347487 0.149935 0.579825 H\n0.582201 0.666168 0.057689 H\n0.248368 0.333832 0.557689 H\n0.385427 0.756993 0.079969 H\n0.142420 0.243007 0.579969 H\n0.711832 0.821945 0.154699 H\n0.533777 0.178055 0.654699 H\n0.786684 0.677637 0.200154 H\n0.464320 0.322363 0.700154 H\n0.832746 0.639087 0.134198 H\n0.471833 0.360913 0.634198 H\n0.021930 0.305217 0.055915 H\n0.327147 0.694783 0.555915 H\n0.837089 0.337266 0.037955 H\n0.174355 0.662734 0.537955 H\n0.859000 0.480162 0.066489 H\n0.339162 0.519838 0.566489 H\n0.957498 0.026584 0.157051 H\n0.984082 0.973416 0.657051 H\n0.845952 0.074370 0.101553 H\n0.920321 0.925630 0.601553 H\n0.040410 0.040945 0.097355 H\n0.081354 0.959055 0.597355 H\n0.139782 0.249194 0.149978 H\n0.388976 0.750806 0.649978 H\n0.999499 0.404939 0.184296 H\n0.404438 0.595061 0.684296 H\n0.049809 0.224858 0.206453 H\n0.274667 0.775142 0.706453 H\n0.003591 0.249811 0.456125 H\n0.253403 0.750189 0.956125 H\n0.914988 0.304004 0.396472 H\n0.218992 0.695996 0.896472 H\n0.812525 0.397151 0.452948 H\n0.209676 0.602849 0.952948 H\n0.069705 0.975229 0.481007 H\n0.044934 0.024771 0.981007 H\n0.959622 0.883930 0.470261 H\n0.843553 0.116070 0.970261 H\n0.056476 0.922774 0.418252 H\n0.979250 0.077226 0.918252 H\n0.641846 0.144673 0.520149 H\n0.786519 0.855327 0.020149 H\n0.800052 0.162748 0.542290 H\n0.962801 0.837252 0.042290 H\n0.638637 0.317724 0.517366 H\n0.956361 0.682276 0.017366 H\n0.757125 0.698866 0.413417 H\n0.455991 0.301134 0.913417 H\n0.783595 0.747955 0.350258 H\n0.531550 0.252045 0.850258 H\n0.876253 0.782463 0.401017 H\n0.658716 0.217537 0.901017 H\n0.473609 0.888535 0.470140 H\n0.362144 0.111465 0.970140 H\n0.600223 0.946141 0.496076 H\n0.546364 0.053859 0.996076 H\n0.413199 0.078698 0.476692 H\n0.491897 0.921302 0.976692 H\n0.324391 0.066878 0.364520 H\n0.391268 0.933122 0.864520 H\n0.468703 0.957302 0.318040 H\n0.426005 0.042698 0.818040 H\n0.420348 0.872696 0.370097 H\n0.293044 0.127304 0.870097 H\n0.696657 0.502241 0.290739 C\n0.198898 0.497759 0.790739 C\n0.960341 0.108353 0.299455 C\n0.068694 0.891647 0.799455 C\n0.732276 0.010813 0.259879 C\n0.743089 0.989187 0.759879 C\n0.453762 0.544520 0.418934 C\n0.998282 0.455480 0.918934 C\n0.250904 0.397231 0.424114 C\n0.648134 0.602769 0.924114 C\n0.275376 0.349123 0.277846 C\n0.624499 0.650877 0.777846 C\n0.212490 0.662573 0.295063 C\n0.875064 0.337427 0.795063 C\n0.474560 0.196272 0.134278 C\n0.670832 0.803728 0.634278 C\n0.246564 0.526964 0.127579 C\n0.773529 0.473036 0.627579 C\n0.505027 0.377907 0.048574 C\n0.882935 0.622093 0.548574 C\n0.398719 0.817773 0.196120 C\n0.216492 0.182227 0.696120 C\n0.501322 0.742956 0.086355 C\n0.244277 0.257044 0.586355 C\n0.740343 0.706972 0.161827 C\n0.447315 0.293028 0.661827 C\n0.898247 0.361452 0.067151 C\n0.259699 0.638548 0.567151 C\n0.933315 0.089408 0.121348 C\n0.022723 0.910592 0.621348 C\n0.029951 0.293071 0.172215 C\n0.323022 0.706929 0.672215 C\n0.893746 0.288978 0.436971 C\n0.182724 0.711022 0.936971 C\n0.991510 0.965350 0.454442 C\n0.956860 0.034650 0.954442 C\n0.713226 0.198732 0.512791 C\n0.911958 0.801268 0.012791 C\n0.769621 0.782557 0.390255 C\n0.552178 0.217443 0.890255 C\n0.512780 0.972026 0.467345 C\n0.484806 0.027974 0.967345 C\n0.436368 0.967788 0.358859 C\n0.404156 0.032212 0.858859 C\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9017618072010337,
"density_atomic": 0.08404301509649902,
"volume": 2355.9364186619728,
"volume_molar": 7.165545825652874,
"formula_full": "Si22 H132 C44",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -1009.78213804,
"energy_per_atom": -5.099909788080808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1009.78213804,
"band_gap": 3.6241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.114000Z",
"spacegroup": 9
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
"volume": 2180.9335785659673,
"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
"energy_per_atom": -6.013015498080809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-686514",
"created_at": "2022-09-04T14:46:03.182222Z",
"structure_string": "Co3 Bi75 O120\n1.0\n8.462862 0.000243 -2.991527\n-4.231548 7.328608 -2.992453\n-0.001034 -0.008593 53.844578\nCo Bi O\n3 75 120\ndirect\n0.999766 0.999773 0.333327 Co\n-0.000113 -0.000113 0.166667 Co\n-0.000194 -0.000201 0.000006 Co\n0.166229 0.865305 0.945506 Bi\n0.138304 0.304410 0.968181 Bi\n0.194871 0.503352 0.889680 Bi\n0.309751 0.807869 0.857326 Bi\n0.165972 0.858723 0.777687 Bi\n0.504196 0.698005 0.972982 Bi\n0.000493 0.000466 0.833437 Bi\n0.336430 0.196249 0.917578 Bi\n0.141728 0.307505 0.801321 Bi\n0.192561 0.500442 0.722382 Bi\n0.699201 0.837029 0.918093 Bi\n0.307854 0.807430 0.690308 Bi\n0.501744 0.335890 0.866025 Bi\n0.166154 0.858273 0.610952 Bi\n0.670326 0.165418 0.977574 Bi\n0.499663 0.691842 0.805606 Bi\n0.000062 0.000062 0.666667 Bi\n0.334380 0.192555 0.750087 Bi\n0.141740 0.307916 0.634535 Bi\n0.836441 0.505595 0.949893 Bi\n0.861427 0.668061 0.861648 Bi\n0.692203 0.833853 0.749931 Bi\n0.192600 0.499849 0.555646 Bi\n0.165272 0.856791 0.443653 Bi\n0.500704 0.334528 0.698798 Bi\n0.306534 0.805997 0.523327 Bi\n0.807099 0.141488 0.884998 Bi\n0.499550 0.692229 0.638997 Bi\n0.666037 0.166574 0.810007 Bi\n0.999840 0.999867 0.499896 Bi\n0.334266 0.192615 0.583402 Bi\n0.139741 0.305594 0.467309 Bi\n0.834280 0.499856 0.782235 Bi\n0.858247 0.665569 0.694337 Bi\n0.192271 0.493195 0.387827 Bi\n0.692032 0.833857 0.583247 Bi\n0.299969 0.804877 0.355759 Bi\n0.499578 0.333801 0.532012 Bi\n0.165957 0.863048 0.278106 Bi\n0.807526 0.141845 0.717990 Bi\n0.665579 0.166004 0.643025 Bi\n0.498170 0.691536 0.471685 Bi\n0.328469 0.190641 0.415240 Bi\n0.136658 0.303053 0.300885 Bi\n0.833901 0.499582 0.615343 Bi\n0.858202 0.666023 0.527727 Bi\n0.194872 0.497434 0.221921 Bi\n0.690779 0.830960 0.415755 Bi\n0.495325 0.329219 0.365153 Bi\n0.302743 0.805457 0.189464 Bi\n0.165910 0.863348 0.111413 Bi\n0.806451 0.140875 0.551099 Bi\n0.663910 0.165793 0.476007 Bi\n0.503051 0.698395 0.305859 Bi\n0.331231 0.194621 0.249507 Bi\n0.831497 0.497108 0.448335 Bi\n0.136941 0.302806 0.134287 Bi\n0.194410 0.497319 0.055227 Bi\n0.860112 0.666303 0.360351 Bi\n0.697692 0.834347 0.250546 Bi\n0.497079 0.331215 0.199046 Bi\n0.303598 0.806809 0.023093 Bi\n0.806234 0.137080 0.383440 Bi\n0.668255 0.165044 0.310241 Bi\n0.502936 0.697259 0.139059 Bi\n0.331069 0.194414 0.082787 Bi\n0.833679 0.502546 0.282673 Bi\n0.862906 0.668583 0.194275 Bi\n0.697580 0.834191 0.083827 Bi\n0.497744 0.331349 0.032448 Bi\n0.805566 0.136732 0.217129 Bi\n0.668671 0.165957 0.143869 Bi\n0.833954 0.502788 0.116204 Bi\n0.863239 0.667895 0.027474 Bi\n0.806509 0.137641 0.050661 Bi\n0.258124 0.646251 0.979464 O\n0.123779 0.762980 0.897498 O\n0.000687 0.626101 0.833901 O\n0.002831 0.003072 0.935574 O\n0.239766 0.362269 0.937271 O\n0.000180 0.240629 0.833490 O\n0.001514 0.000315 0.873530 O\n0.394050 0.748357 0.937339 O\n0.256032 0.640703 0.813216 O\n0.384355 0.126958 0.962000 O\n0.123284 0.763066 0.729732 O\n0.361034 0.615970 0.873284 O\n0.376854 0.376878 0.896648 O\n0.000117 0.000207 0.770778 O\n-0.000011 0.625081 0.666643 O\n0.241285 0.001992 0.833486 O\n0.623007 0.393923 0.958365 O\n0.237443 0.360604 0.769295 O\n0.798674 0.797299 0.966339 O\n0.999859 0.239387 0.666678 O\n0.999909 0.999980 0.706531 O\n0.385740 0.745434 0.770538 O\n0.641008 0.879020 0.877125 O\n0.254895 0.640037 0.646157 O\n0.616317 0.238128 0.893783 O\n0.377942 0.123177 0.793877 O\n0.748716 0.622880 0.899167 O\n0.122207 0.762513 0.562795 O\n0.360084 0.615004 0.706196 O\n0.374858 0.374851 0.729174 O\n-0.000193 0.999813 0.604159 O\n0.997228 0.622750 0.499482 O\n0.239324 0.999795 0.666656 O\n0.622443 0.385069 0.790946 O\n0.236977 0.359687 0.602413 O\n0.876314 0.258698 0.941031 O\n0.760208 0.760135 0.793405 O\n0.001074 0.240367 0.499847 O\n0.999704 0.999778 0.539928 O\n0.625857 0.000335 0.833851 O\n0.384676 0.744894 0.603601 O\n0.762642 0.378968 0.854139 O\n0.639950 0.877109 0.709180 O\n0.254138 0.637812 0.479195 O\n0.615682 0.237893 0.726823 O\n0.377829 0.122909 0.627138 O\n0.745206 0.622496 0.730920 O\n0.124325 0.770018 0.395995 O\n0.359915 0.614679 0.539456 O\n0.375541 0.375451 0.562556 O\n0.996993 0.996969 0.436685 O\n0.999085 0.606891 0.332769 O\n0.239685 0.999236 0.499843 O\n0.622030 0.384871 0.624154 O\n0.227879 0.353716 0.434167 O\n0.877553 0.255219 0.773478 O\n0.760796 0.760725 0.626803 O\n0.000201 0.202568 0.333277 O\n0.999266 0.000642 0.366994 O\n0.625227 0.000134 0.666691 O\n0.377997 0.738796 0.435836 O\n0.763092 0.377950 0.687176 O\n0.639391 0.876764 0.542387 O\n0.256247 0.643309 0.312116 O\n0.376264 0.121328 0.460049 O\n0.614352 0.236686 0.559855 O\n0.744833 0.621671 0.564038 O\n0.354956 0.612353 0.371333 O\n0.124840 0.768928 0.230352 O\n0.389629 0.389387 0.397759 O\n-0.000116 -0.000227 0.268152 O\n0.000223 0.609291 0.166702 O\n0.202013 0.998372 0.333353 O\n0.616266 0.378254 0.456208 O\n0.230596 0.355563 0.268791 O\n0.876957 0.254746 0.606510 O\n0.759136 0.760335 0.459803 O\n0.999908 0.201500 0.166619 O\n-0.000025 0.000091 0.200254 O\n0.622694 0.997280 0.499432 O\n0.385488 0.742125 0.269365 O\n0.761407 0.376736 0.520117 O\n0.643732 0.872816 0.374968 O\n0.257810 0.644115 0.145842 O\n0.382391 0.125005 0.294740 O\n0.612513 0.230129 0.392303 O\n0.738644 0.616141 0.396063 O\n0.125936 0.769299 0.063968 O\n0.355980 0.613782 0.205118 O\n0.390806 0.390884 0.231766 O\n0.002842 0.610230 0.000490 O\n0.000285 0.000207 0.101567 O\n0.201786 0.000194 0.166715 O\n0.616844 0.385898 0.290280 O\n0.231234 0.356539 0.102395 O\n0.875430 0.253619 0.439551 O\n0.796928 0.797028 0.299477 O\n0.998253 0.201894 0.999980 O\n0.000166 0.000066 0.033856 O\n0.607291 -0.000098 0.332843 O\n0.386814 0.742726 0.102981 O\n0.769471 0.381343 0.353870 O\n0.643940 0.875025 0.209540 O\n0.383074 0.125272 0.128216 O\n0.613352 0.230453 0.225900 O\n0.742165 0.616859 0.230938 O\n0.356560 0.613947 0.038593 O\n0.390861 0.390973 0.065182 O\n0.202906 0.000539 0.000056 O\n0.617787 0.386702 0.123794 O\n0.874260 0.256933 0.273756 O\n0.798569 0.798453 0.133080 O\n0.609078 0.000011 0.166632 O\n0.769061 0.382756 0.187491 O\n0.644215 0.875160 0.043053 O\n0.614399 0.231726 0.059577 O\n0.742814 0.617847 0.064542 O\n0.875056 0.257955 0.107433 O\n0.610275 0.002469 0.000564 O\n0.770614 0.383551 0.021217 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-O",
"density": 8.836907062070892,
"density_atomic": 0.059295625845513,
"volume": 3339.200778753278,
"volume_molar": 10.15612985634033,
"formula_full": "Co3 Bi75 O120",
"formula_reduced": "Co(Bi5O8)5",
"formula_anonymous": "AB25C40",
"energy": -1220.5742336,
"energy_per_atom": -6.1645163313131315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.2202336,
"band_gap": 0.4025000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9068606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.674000Z",
"spacegroup": 5
},
{
"id": "mp-685869",
"created_at": "2022-09-04T14:40:35.797713Z",
"structure_string": "Zn2 Bi76 O120\n1.0\n8.483003 -0.004043 -2.994251\n-4.246166 7.342460 -2.997541\n0.007317 -0.011316 53.917448\nZn Bi O\n2 76 120\ndirect\n0.000190 0.000843 0.000624 Zn\n0.997098 0.996446 0.166043 Zn\n0.182725 0.867252 0.951377 Bi\n0.143604 0.330024 0.973560 Bi\n0.176061 0.519179 0.887434 Bi\n0.197123 0.857662 0.783295 Bi\n0.350461 0.839450 0.859423 Bi\n0.506695 0.679738 0.969374 Bi\n0.144869 0.344100 0.807784 Bi\n0.320319 0.171392 0.919321 Bi\n0.691606 0.820895 0.921606 Bi\n0.162506 0.499321 0.717947 Bi\n0.191830 0.856339 0.615369 Bi\n0.507745 0.308801 0.861762 Bi\n0.335963 0.836758 0.690670 Bi\n0.498955 0.660841 0.801233 Bi\n0.701934 0.183684 0.978774 Bi\n0.143323 0.336334 0.639435 Bi\n0.818745 0.519546 0.949016 Bi\n0.307141 0.162352 0.750164 Bi\n0.661180 0.805190 0.750052 Bi\n0.164125 0.499616 0.551297 Bi\n0.855099 0.699330 0.866301 Bi\n0.002575 0.002014 0.834073 Bi\n0.191639 0.854824 0.448720 Bi\n0.498790 0.306460 0.693705 Bi\n0.335569 0.836274 0.523940 Bi\n0.696226 0.195535 0.809460 Bi\n0.842809 0.155888 0.891709 Bi\n0.500677 0.665322 0.634785 Bi\n0.144232 0.336562 0.472962 Bi\n0.307250 0.164204 0.583293 Bi\n0.805998 0.500180 0.776858 Bi\n0.664449 0.807494 0.583374 Bi\n0.157894 0.497356 0.383372 Bi\n0.856637 0.691891 0.698707 Bi\n0.194578 0.851459 0.279233 Bi\n0.499727 0.306716 0.527232 Bi\n0.338773 0.839464 0.357207 Bi\n0.692633 0.191929 0.642726 Bi\n0.838031 0.143997 0.723178 Bi\n0.499648 0.664395 0.467959 Bi\n0.138229 0.337173 0.304904 Bi\n0.304879 0.160869 0.416614 Bi\n0.807584 0.500278 0.610698 Bi\n0.856614 0.691970 0.531882 Bi\n0.661369 0.806158 0.416503 Bi\n0.158990 0.474462 0.215290 Bi\n0.000012 0.000216 0.666573 Bi\n0.000781 0.000577 0.500094 Bi\n0.184823 0.863026 0.115299 Bi\n0.497392 0.298161 0.358882 Bi\n0.311041 0.829291 0.187893 Bi\n0.836094 0.143400 0.555969 Bi\n0.692741 0.191946 0.475997 Bi\n0.501527 0.657296 0.300366 Bi\n0.135890 0.321691 0.137855 Bi\n0.291260 0.161971 0.245061 Bi\n0.804929 0.498963 0.443489 Bi\n0.853444 0.691557 0.365434 Bi\n0.655466 0.804393 0.247345 Bi\n0.171228 0.493024 0.051367 Bi\n0.488662 0.302243 0.193107 Bi\n0.326109 0.830733 0.023414 Bi\n0.508157 0.677276 0.135569 Bi\n0.839031 0.144849 0.389808 Bi\n0.682917 0.193928 0.307244 Bi\n0.303161 0.169190 0.081377 Bi\n0.805630 0.492551 0.274957 Bi\n0.680926 0.814896 0.085290 Bi\n0.863494 0.690450 0.197292 Bi\n0.997571 0.998133 0.332593 Bi\n0.494561 0.308760 0.028812 Bi\n0.825451 0.124650 0.217651 Bi\n0.690245 0.185621 0.143252 Bi\n0.813801 0.507948 0.112872 Bi\n0.863864 0.694744 0.031098 Bi\n0.830717 0.136570 0.053795 Bi\n0.240693 0.617681 0.980461 O\n0.114740 0.741032 0.892468 O\n0.373879 0.755315 0.939331 O\n0.264957 0.380218 0.937419 O\n0.371547 -0.000269 0.833044 O\n0.244419 0.625633 0.814422 O\n0.355117 0.118665 0.957250 O\n0.231150 0.230065 0.871046 O\n0.377959 0.628446 0.876652 O\n0.116690 0.737796 0.726000 O\n0.621988 0.621393 0.937223 O\n0.379559 0.754921 0.773276 O\n0.627245 0.886799 0.872822 O\n0.636872 0.375283 0.959899 O\n0.261218 0.377385 0.769739 O\n0.355297 0.115686 0.789405 O\n0.243979 0.623477 0.647288 O\n0.626809 0.259443 0.896518 O\n0.995278 0.990361 0.961367 O\n0.238302 0.239027 0.705917 O\n0.001948 0.763214 0.500508 O\n0.376198 0.620485 0.710054 O\n0.116421 0.739409 0.560157 O\n0.761438 0.642815 0.897085 O\n0.768192 0.996781 0.831671 O\n0.626931 0.626575 0.771113 O\n0.000516 0.000834 0.894630 O\n0.622233 0.883223 0.707173 O\n0.378464 0.755476 0.606510 O\n0.739302 0.356545 0.852484 O\n0.638214 0.379294 0.792250 O\n0.884001 0.235875 0.937468 O\n0.260803 0.377291 0.603613 O\n0.369820 -0.000475 0.666529 O\n0.370090 0.999704 0.500029 O\n0.360895 0.116667 0.623277 O\n0.620169 0.259813 0.729202 O\n0.244079 0.623606 0.480643 O\n0.994462 0.767504 0.832056 O\n0.997626 0.996747 0.795191 O\n0.239007 0.239506 0.539856 O\n0.755581 0.639702 0.729838 O\n0.377005 0.621233 0.543390 O\n0.115266 0.739903 0.393390 O\n0.997266 0.371806 0.833136 O\n0.629999 0.629978 0.605058 O\n0.739748 0.360221 0.686023 O\n0.623028 0.883336 0.540693 O\n0.381800 0.760694 0.440667 O\n0.884874 0.243077 0.770521 O\n0.639177 0.378869 0.625973 O\n0.260677 0.376556 0.436829 O\n0.360161 0.115874 0.456612 O\n0.241644 0.624401 0.314183 O\n0.621172 0.260337 0.562814 O\n0.225598 0.226478 0.371476 O\n0.000368 -0.000132 0.626810 O\n0.000090 0.761492 0.666559 O\n0.755616 0.639128 0.563054 O\n0.379257 0.618869 0.377262 O\n0.119330 0.737894 0.227336 O\n0.760167 0.998902 0.666159 O\n0.762138 0.000736 0.500108 O\n-0.000965 0.998666 0.728238 O\n0.629236 0.629606 0.438428 O\n-0.000471 0.369915 0.666638 O\n0.999630 0.999651 0.561609 O\n0.739751 0.360253 0.519379 O\n0.386222 0.759931 0.274198 O\n0.625793 0.884713 0.374417 O\n0.640183 0.379193 0.459494 O\n0.883451 0.244286 0.603852 O\n0.260305 0.378928 0.269581 O\n0.372987 0.998448 0.333530 O\n0.368537 0.118049 0.290015 O\n0.238165 0.616476 0.146553 O\n0.619949 0.261746 0.396146 O\n0.222162 0.227079 0.205300 O\n0.992356 0.767303 0.999058 O\n0.758948 0.642781 0.396927 O\n0.375160 0.611613 0.209416 O\n0.118023 0.735759 0.059886 O\n0.633056 0.632738 0.272037 O\n0.000352 0.370647 0.500138 O\n0.739101 0.357887 0.352245 O\n0.615889 0.877478 0.206768 O\n0.376445 0.758708 0.106781 O\n0.649866 0.390312 0.293845 O\n0.884600 0.244957 0.437465 O\n0.264190 0.382168 0.103871 O\n0.376651 0.999195 0.166436 O\n0.359985 0.118421 0.122799 O\n0.611068 0.259195 0.229199 O\n0.003523 0.002798 0.460750 O\n0.003793 0.004877 0.295621 O\n0.006752 0.778163 0.334995 O\n0.226177 0.227186 0.038083 O\n0.755704 0.640444 0.229248 O\n0.381629 0.623192 0.043868 O\n0.775165 0.002123 0.334610 O\n-0.000100 0.000256 0.395554 O\n0.001467 0.373283 0.333622 O\n0.998055 0.998650 0.229443 O\n0.623707 0.623724 0.104014 O\n0.734911 0.357923 0.186205 O\n0.616266 0.881704 0.039673 O\n0.880339 0.247705 0.270149 O\n0.643663 0.378224 0.126993 O\n0.377379 -0.000051 0.000235 O\n0.623289 0.264832 0.063912 O\n0.998684 0.997676 0.128583 O\n0.005733 0.774728 0.167527 O\n0.758947 0.640969 0.062796 O\n0.772957 0.998010 0.167609 O\n0.999641 0.999623 0.062653 O\n0.998541 0.375970 0.166432 O\n0.737156 0.358844 0.020114 O\n0.881357 0.239813 0.102754 O\n0.769569 0.000574 0.999140 O\n0.000582 0.378038 0.000231 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zn",
"density": 8.870384528855382,
"density_atomic": 0.058979268488112656,
"volume": 3357.1118305732657,
"volume_molar": 10.2106060559462,
"formula_full": "Zn2 Bi76 O120",
"formula_reduced": "Zn(Bi19O30)2",
"formula_anonymous": "AB38C60",
"energy": -1206.412536,
"energy_per_atom": -6.092992606060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1123.972536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.423633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.800000Z",
"spacegroup": 5
},
{
"id": "mp-707911",
"created_at": "2022-09-04T14:45:06.419256Z",
"structure_string": "Na8 Fe8 P24 H56 O104\n1.0\n8.918547 0.000000 0.000000\n0.000000 12.710626 0.000000\n0.000000 0.000000 19.102782\nNa Fe P H O\n8 8 24 56 104\ndirect\n0.191346 0.984925 0.268352 Na\n0.308654 0.515075 0.768352 Na\n0.691346 0.515075 0.731648 Na\n0.808654 0.984925 0.231648 Na\n0.808654 0.015075 0.731648 Na\n0.691346 0.484925 0.231648 Na\n0.308654 0.484925 0.268352 Na\n0.191346 0.015075 0.768352 Na\n0.251497 0.753761 0.875057 Fe\n0.248503 0.746239 0.375057 Fe\n0.751497 0.746239 0.124943 Fe\n0.748503 0.753761 0.624943 Fe\n0.748503 0.246239 0.124943 Fe\n0.751497 0.253761 0.624943 Fe\n0.248503 0.253761 0.875057 Fe\n0.251497 0.246239 0.375057 Fe\n0.051085 0.791520 0.021320 P\n0.448915 0.708480 0.521320 P\n0.551085 0.708480 0.978680 P\n0.948915 0.791520 0.478680 P\n0.948915 0.208480 0.978680 P\n0.551085 0.291520 0.478680 P\n0.448915 0.291520 0.021320 P\n0.051085 0.208480 0.521320 P\n0.500000 0.788447 0.750000 P\n0.000000 0.711553 0.250000 P\n0.500000 0.211553 0.250000 P\n0.000000 0.288447 0.750000 P\n0.000000 0.707464 0.750000 P\n0.500000 0.792536 0.250000 P\n0.000000 0.292536 0.250000 P\n0.500000 0.207464 0.750000 P\n0.152254 0.504700 0.910980 P\n0.347746 0.995300 0.410980 P\n0.652254 0.995300 0.089020 P\n0.847746 0.504700 0.589020 P\n0.847746 0.495300 0.089020 P\n0.652254 0.004700 0.589020 P\n0.347746 0.004700 0.910980 P\n0.152254 0.495300 0.410980 P\n0.173119 0.944579 0.018390 H\n0.326881 0.555421 0.518390 H\n0.673118 0.555421 0.981610 H\n0.826882 0.944579 0.481610 H\n0.826882 0.055421 0.981610 H\n0.673118 0.444579 0.481610 H\n0.326881 0.444579 0.018390 H\n0.173119 0.055421 0.518390 H\n0.254135 0.704973 0.041447 H\n0.245865 0.795027 0.541447 H\n0.754135 0.795027 0.958553 H\n0.745865 0.704973 0.458553 H\n0.745865 0.295027 0.958553 H\n0.754135 0.204973 0.458553 H\n0.245865 0.204973 0.041447 H\n0.254135 0.295027 0.541447 H\n0.624155 0.849087 0.839445 H\n0.875845 0.650913 0.339445 H\n0.124155 0.650913 0.160555 H\n0.375845 0.849087 0.660555 H\n0.375845 0.150913 0.160555 H\n0.124155 0.349087 0.660555 H\n0.875845 0.349087 0.839445 H\n0.624155 0.150913 0.339445 H\n0.077162 0.595895 0.666230 H\n0.422838 0.904105 0.166230 H\n0.577162 0.904105 0.333770 H\n0.922838 0.595895 0.833770 H\n0.922838 0.404105 0.333770 H\n0.577162 0.095895 0.833770 H\n0.422838 0.095895 0.666230 H\n0.077162 0.404105 0.166230 H\n0.910848 0.505756 0.948586 H\n0.589152 0.994244 0.448586 H\n0.410848 0.994244 0.051414 H\n0.089152 0.505756 0.551414 H\n0.089152 0.494244 0.051414 H\n0.410848 0.005756 0.551414 H\n0.589152 0.005756 0.948586 H\n0.910848 0.494244 0.448586 H\n0.059820 0.991827 0.125087 H\n0.440180 0.508173 0.625087 H\n0.559820 0.508173 0.874913 H\n0.940180 0.991827 0.374913 H\n0.940180 0.008173 0.874913 H\n0.559820 0.491827 0.374913 H\n0.440180 0.491827 0.125087 H\n0.059820 0.008173 0.625087 H\n0.026555 0.100474 0.163201 H\n0.473445 0.399526 0.663201 H\n0.526555 0.399526 0.836799 H\n0.973445 0.100474 0.336799 H\n0.973445 0.899526 0.836799 H\n0.526555 0.600474 0.336799 H\n0.473445 0.600474 0.163201 H\n0.026555 0.899526 0.663201 H\n0.082328 0.777293 0.943795 O\n0.417672 0.722707 0.443795 O\n0.582328 0.722707 0.056205 O\n0.917672 0.777293 0.556205 O\n0.917672 0.222707 0.056205 O\n0.582328 0.277293 0.556205 O\n0.417672 0.277293 0.943795 O\n0.082328 0.222707 0.443795 O\n0.890008 0.765351 0.040601 O\n0.609992 0.734649 0.540601 O\n0.390008 0.734649 0.959399 O\n0.109992 0.765351 0.459399 O\n0.109992 0.234649 0.959399 O\n0.390008 0.265351 0.459399 O\n0.609992 0.265351 0.040601 O\n0.890008 0.234649 0.540601 O\n0.085921 0.907891 0.045163 O\n0.414079 0.592109 0.545163 O\n0.585921 0.592109 0.954837 O\n0.914079 0.907891 0.454837 O\n0.914079 0.092109 0.954837 O\n0.585921 0.407891 0.454837 O\n0.414079 0.407891 0.045163 O\n0.085921 0.092109 0.545163 O\n0.158376 0.715539 0.066514 O\n0.341624 0.784461 0.566514 O\n0.658376 0.784461 0.933486 O\n0.841624 0.715539 0.433486 O\n0.841624 0.284461 0.933486 O\n0.658376 0.215539 0.433486 O\n0.341624 0.215539 0.066514 O\n0.158376 0.284461 0.566514 O\n0.415806 0.721927 0.803553 O\n0.084194 0.778073 0.303553 O\n0.915806 0.778073 0.196447 O\n0.584194 0.721927 0.696447 O\n0.584194 0.278073 0.196447 O\n0.915806 0.221927 0.696447 O\n0.084194 0.221927 0.803553 O\n0.415806 0.278073 0.303553 O\n0.610954 0.866639 0.789594 O\n0.889046 0.633361 0.289594 O\n0.110954 0.633361 0.210406 O\n0.389046 0.866639 0.710406 O\n0.389046 0.133361 0.210406 O\n0.110954 0.366639 0.710406 O\n0.889046 0.366639 0.789594 O\n0.610954 0.133361 0.289594 O\n0.092636 0.775177 0.799455 O\n0.407364 0.724823 0.299455 O\n0.592636 0.724823 0.200545 O\n0.907364 0.775177 0.700545 O\n0.907364 0.224823 0.200545 O\n0.592636 0.275177 0.700545 O\n0.407364 0.275177 0.799455 O\n0.092636 0.224823 0.299455 O\n0.114601 0.633610 0.708951 O\n0.385399 0.866390 0.208951 O\n0.614601 0.866390 0.291049 O\n0.885399 0.633610 0.791049 O\n0.885399 0.366390 0.291049 O\n0.614601 0.133610 0.791049 O\n0.385399 0.133610 0.708951 O\n0.114601 0.366390 0.208951 O\n0.974197 0.516828 0.904013 O\n0.525803 0.983172 0.404013 O\n0.474197 0.983172 0.095987 O\n0.025803 0.516828 0.595987 O\n0.025803 0.483172 0.095987 O\n0.474197 0.016828 0.595987 O\n0.525803 0.016828 0.904013 O\n0.974197 0.483172 0.404013 O\n0.193768 0.500778 0.988843 O\n0.306232 0.999222 0.488843 O\n0.693768 0.999222 0.011157 O\n0.806232 0.500778 0.511157 O\n0.806232 0.499222 0.011157 O\n0.693768 0.000778 0.511157 O\n0.306232 0.000778 0.988843 O\n0.193768 0.499222 0.488843 O\n0.216652 0.599079 0.870767 O\n0.283348 0.900921 0.370767 O\n0.716652 0.900921 0.129233 O\n0.783348 0.599079 0.629233 O\n0.783348 0.400921 0.129233 O\n0.716652 0.099079 0.629233 O\n0.283348 0.099079 0.870767 O\n0.216652 0.400921 0.370767 O\n0.202082 0.406749 0.869694 O\n0.297918 0.093251 0.369694 O\n0.702082 0.093251 0.130306 O\n0.797918 0.406749 0.630306 O\n0.797918 0.593251 0.130306 O\n0.702082 0.906749 0.630306 O\n0.297918 0.906749 0.869694 O\n0.202082 0.593251 0.369694 O\n0.056406 0.027276 0.170812 O\n0.443594 0.472724 0.670812 O\n0.556406 0.472724 0.829188 O\n0.943594 0.027276 0.329188 O\n0.943594 0.972724 0.829188 O\n0.556406 0.527276 0.329188 O\n0.443594 0.527276 0.170812 O\n0.056406 0.972724 0.670812 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Na-O-P",
"density": 2.3728604131966415,
"density_atomic": 0.09235753445086775,
"volume": 2165.4973921634487,
"volume_molar": 6.520465055510605,
"formula_full": "Na8 Fe8 P24 H56 O104",
"formula_reduced": "NaFeP3H7O13",
"formula_anonymous": "ABC3D7E13",
"energy": -1314.67780568,
"energy_per_atom": -6.573389028399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.18180568,
"band_gap": 2.6593,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0102698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.541000Z",
"spacegroup": 60
},
{
"id": "mp-1205269",
"created_at": "2022-09-04T14:41:23.249289Z",
"structure_string": "Na8 B48 S32 I48 O64\n1.0\n0.000000 0.000000 11.796575\n20.442079 0.000000 0.000000\n0.000000 20.743788 0.000000\nNa B S I O\n8 48 32 48 64\ndirect\n0.689556 0.021328 0.108935 Na\n0.810444 0.521328 0.391065 Na\n0.310444 0.978672 0.608935 Na\n0.189556 0.478672 0.891065 Na\n0.310444 0.978672 0.891065 Na\n0.189556 0.478672 0.608935 Na\n0.689556 0.021328 0.391065 Na\n0.810444 0.521328 0.108935 Na\n0.106882 0.713309 0.179627 B\n0.393118 0.213309 0.320373 B\n0.893118 0.286691 0.679627 B\n0.606882 0.786691 0.820373 B\n0.893118 0.286691 0.820373 B\n0.606882 0.786691 0.679627 B\n0.106882 0.713309 0.320373 B\n0.393118 0.213309 0.179627 B\n0.096961 0.662296 0.250000 B\n0.403039 0.162296 0.250000 B\n0.903039 0.337704 0.750000 B\n0.596961 0.837704 0.750000 B\n0.228201 0.668034 0.206652 B\n0.271799 0.168034 0.293348 B\n0.771799 0.331966 0.706652 B\n0.728201 0.831966 0.793348 B\n0.771799 0.331966 0.793348 B\n0.728201 0.831966 0.706652 B\n0.228201 0.668034 0.293348 B\n0.271799 0.168034 0.206652 B\n0.244208 0.751026 0.180039 B\n0.255792 0.251026 0.319961 B\n0.755792 0.248974 0.680039 B\n0.744208 0.748974 0.819961 B\n0.755792 0.248974 0.819961 B\n0.744208 0.748974 0.680039 B\n0.244208 0.751026 0.319961 B\n0.255792 0.251026 0.180039 B\n0.122327 0.796086 0.206680 B\n0.377673 0.296086 0.293320 B\n0.877673 0.203914 0.706680 B\n0.622327 0.703914 0.793320 B\n0.877673 0.203914 0.793320 B\n0.622327 0.703914 0.706680 B\n0.122327 0.796086 0.293320 B\n0.377673 0.296086 0.206680 B\n0.031521 0.741288 0.250000 B\n0.468479 0.241288 0.250000 B\n0.968479 0.258712 0.750000 B\n0.531521 0.758712 0.750000 B\n0.319234 0.722912 0.250000 B\n0.180766 0.222912 0.250000 B\n0.680766 0.277088 0.750000 B\n0.819234 0.777088 0.750000 B\n0.253677 0.802049 0.250000 B\n0.246323 0.302049 0.250000 B\n0.746323 0.197951 0.750000 B\n0.753677 0.697951 0.750000 B\n0.882474 0.158308 0.060454 S\n0.617526 0.658308 0.439546 S\n0.117526 0.841692 0.560454 S\n0.382474 0.341692 0.939546 S\n0.117526 0.841692 0.939546 S\n0.382474 0.341692 0.560454 S\n0.882474 0.158308 0.439546 S\n0.617526 0.658308 0.060454 S\n0.709320 0.357414 0.047280 S\n0.790680 0.857414 0.452720 S\n0.290680 0.642586 0.547280 S\n0.209320 0.142586 0.952720 S\n0.290680 0.642586 0.952720 S\n0.209320 0.142586 0.547280 S\n0.709320 0.357414 0.452720 S\n0.790680 0.857414 0.047280 S\n0.376468 0.955875 0.075342 S\n0.123532 0.455875 0.424658 S\n0.623532 0.044125 0.575342 S\n0.876468 0.544125 0.924658 S\n0.623532 0.044125 0.924658 S\n0.876468 0.544125 0.575342 S\n0.376468 0.955875 0.424658 S\n0.123532 0.455875 0.075342 S\n0.921752 0.030615 0.250000 S\n0.578248 0.530615 0.250000 S\n0.078248 0.969385 0.750000 S\n0.421752 0.469385 0.750000 S\n0.848951 0.390126 0.250000 S\n0.651049 0.890126 0.250000 S\n0.151049 0.609874 0.750000 S\n0.348951 0.109874 0.750000 S\n0.021748 0.688938 0.089751 I\n0.478252 0.188938 0.410249 I\n0.978252 0.311062 0.589751 I\n0.521748 0.811062 0.910249 I\n0.978252 0.311062 0.910249 I\n0.521748 0.811062 0.589751 I\n0.021748 0.688938 0.410249 I\n0.478252 0.188938 0.089751 I\n0.994276 0.573792 0.250000 I\n0.505724 0.073792 0.250000 I\n0.005724 0.426208 0.750000 I\n0.494276 0.926208 0.750000 I\n0.297721 0.586613 0.151423 I\n0.202279 0.086613 0.348577 I\n0.702279 0.413387 0.651423 I\n0.797721 0.913387 0.848577 I\n0.702279 0.413387 0.848577 I\n0.797721 0.913387 0.651423 I\n0.297721 0.586613 0.348577 I\n0.202279 0.086613 0.151423 I\n0.333771 0.775383 0.091044 I\n0.166229 0.275383 0.408956 I\n0.666229 0.224617 0.591044 I\n0.833771 0.724617 0.908956 I\n0.666229 0.224617 0.908956 I\n0.833771 0.724617 0.591044 I\n0.333771 0.775383 0.408956 I\n0.166229 0.275383 0.091044 I\n0.055640 0.878150 0.151538 I\n0.444360 0.378150 0.348462 I\n0.944360 0.121850 0.651538 I\n0.555640 0.621850 0.848462 I\n0.944360 0.121850 0.848462 I\n0.555640 0.621850 0.651538 I\n0.055640 0.878150 0.348462 I\n0.444360 0.378150 0.151538 I\n0.847696 0.751337 0.250000 I\n0.652304 0.251337 0.250000 I\n0.152304 0.248663 0.750000 I\n0.347696 0.748663 0.750000 I\n0.503272 0.710763 0.250000 I\n0.996728 0.210763 0.250000 I\n0.496728 0.289237 0.750000 I\n0.003272 0.789237 0.750000 I\n0.348643 0.893530 0.250000 I\n0.151357 0.393530 0.250000 I\n0.651357 0.106470 0.750000 I\n0.848643 0.606470 0.750000 I\n0.958392 0.111972 0.030147 O\n0.541608 0.611972 0.469853 O\n0.041608 0.888028 0.530147 O\n0.458392 0.388028 0.969853 O\n0.041608 0.888028 0.969853 O\n0.458392 0.388028 0.530147 O\n0.958392 0.111972 0.469853 O\n0.541608 0.611972 0.030147 O\n0.783147 0.131798 0.093233 O\n0.716853 0.631798 0.406767 O\n0.216853 0.868202 0.593233 O\n0.283147 0.368202 0.906767 O\n0.216853 0.868202 0.906767 O\n0.283147 0.368202 0.593233 O\n0.783147 0.131798 0.406767 O\n0.716853 0.631798 0.093233 O\n0.794818 0.316384 0.077108 O\n0.705182 0.816384 0.422892 O\n0.205182 0.683616 0.577108 O\n0.294818 0.183616 0.922892 O\n0.205182 0.683616 0.922892 O\n0.294818 0.183616 0.577108 O\n0.794818 0.316384 0.422892 O\n0.705182 0.816384 0.077108 O\n0.722946 0.427929 0.053669 O\n0.777054 0.927929 0.446331 O\n0.277054 0.572071 0.553669 O\n0.222946 0.072071 0.946331 O\n0.277054 0.572071 0.946331 O\n0.222946 0.072071 0.553669 O\n0.722946 0.427929 0.446331 O\n0.777054 0.927929 0.053669 O\n0.494661 0.973534 0.085406 O\n0.005339 0.473534 0.414594 O\n0.505339 0.026466 0.585406 O\n0.994661 0.526466 0.914594 O\n0.505339 0.026466 0.914594 O\n0.994661 0.526466 0.585406 O\n0.494661 0.973534 0.414594 O\n0.005339 0.473534 0.085406 O\n0.338091 0.952691 0.008737 O\n0.161909 0.452691 0.491263 O\n0.661909 0.047309 0.508737 O\n0.838091 0.547309 0.991263 O\n0.661909 0.047309 0.991263 O\n0.838091 0.547309 0.508737 O\n0.338091 0.952691 0.491263 O\n0.161909 0.452691 0.008737 O\n0.856938 0.030911 0.190301 O\n0.643062 0.530911 0.309699 O\n0.143062 0.969089 0.690301 O\n0.356938 0.469089 0.809699 O\n0.143062 0.969089 0.809699 O\n0.356938 0.469089 0.690301 O\n0.856938 0.030911 0.309699 O\n0.643062 0.530911 0.190301 O\n0.832664 0.426638 0.190423 O\n0.667336 0.926638 0.309577 O\n0.167336 0.573362 0.690423 O\n0.332664 0.073362 0.809577 O\n0.167336 0.573362 0.809577 O\n0.332664 0.073362 0.690423 O\n0.832664 0.426638 0.309577 O\n0.667336 0.926638 0.190423 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"B",
"S",
"I",
"O"
],
"chemical_system": "B-I-Na-O-S",
"density": 2.9359159324514543,
"density_atomic": 0.03998167041936675,
"volume": 5002.29224797776,
"volume_molar": 15.062254019989448,
"formula_full": "Na8 B48 S32 I48 O64",
"formula_reduced": "NaB6S4(I3O4)2",
"formula_anonymous": "AB4C6D6E8",
"energy": -1060.01582938,
"energy_per_atom": -5.3000791469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.85582938,
"band_gap": 1.1801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.329000Z",
"spacegroup": 62
}
]
}