HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4621",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4619",
"results": [
{
"id": "jvasp-112237",
"created_at": "2022-09-04T14:38:47.253003Z",
"updated_at": "2022-09-04T14:38:47.253028Z",
"structure_string": "H16 C28 O8\n1.0\n5.955765 0.000000 -0.778157\n0.000000 5.297256 0.000000\n0.403311 0.000000 15.108682\nH C O\n16 28 8\ndirect\n0.462739 0.166035 0.765554 H\n0.479970 0.798261 0.436440 H\n0.520031 0.298260 0.063560 H\n0.479970 0.701741 0.936440 H\n0.165538 0.008320 0.248734 H\n0.834462 0.991681 0.751265 H\n0.834462 0.508320 0.251265 H\n0.165538 0.491681 0.748734 H\n0.520031 0.201740 0.563560 H\n0.130896 0.003354 0.645892 H\n0.130896 0.496647 0.145892 H\n0.869105 0.503354 0.854108 H\n0.462739 0.333965 0.265554 H\n0.537261 0.666036 0.734446 H\n0.537261 0.833966 0.234446 H\n0.869105 -0.003354 0.354108 H\n0.001242 0.181302 0.927981 C\n0.998758 0.818698 0.072019 C\n0.998758 0.681303 0.572019 C\n0.001242 0.318698 0.427981 C\n0.169023 0.992843 0.938342 C\n0.830978 0.007157 0.061657 C\n0.826454 0.191211 0.989764 C\n0.169023 0.507158 0.438343 C\n0.173547 0.808790 0.010235 C\n0.173547 0.691211 0.510235 C\n0.826454 0.308790 0.489764 C\n-0.000248 0.139839 0.360303 C\n0.830977 0.492843 0.561657 C\n0.000248 0.860162 0.639696 C\n0.833320 0.646710 0.197870 C\n-0.000248 0.360162 0.860303 C\n0.337022 0.989643 0.878914 C\n0.662979 0.010358 0.121086 C\n0.000248 0.639839 0.139696 C\n0.337022 0.510359 0.378914 C\n0.333780 0.171339 0.811109 C\n0.666220 0.828662 0.188890 C\n0.662979 0.489642 0.621086 C\n0.333780 0.328661 0.311110 C\n0.166681 0.353291 0.802129 C\n0.833319 0.853292 0.697870 C\n0.166681 0.146709 0.302129 C\n0.666220 0.671340 0.688890 C\n0.496385 0.317756 0.614797 O\n0.676108 0.356730 0.980382 O\n0.323893 0.643271 0.019618 O\n0.323893 0.856731 0.519618 O\n0.676108 0.143270 0.480382 O\n0.503616 0.817756 0.885203 O\n0.496385 0.182245 0.114797 O\n0.503616 0.682245 0.385203 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.66780271621429,
"density_atomic": 0.10871167336231675,
"volume": 478.32949665573824,
"volume_molar": 5.539552997155394,
"formula_full": "H16 C28 O8",
"formula_reduced": "H4C7O2",
"formula_anonymous": "A2B4C7",
"energy_above_hull": 5.398942076923077,
"spacegroup": 14
},
{
"id": "jvasp-112213",
"created_at": "2022-09-04T14:38:46.752969Z",
"updated_at": "2022-09-04T14:38:46.752996Z",
"structure_string": "H22 C30\n1.0\n5.671972 -0.083043 -0.036443\n-0.736786 7.193366 -0.728764\n0.059091 -0.066827 11.747460\nH C\n22 30\ndirect\n0.713888 0.753312 0.402885 H\n0.325165 0.009341 0.775926 H\n0.674834 0.990660 0.224075 H\n0.343280 0.129678 0.981990 H\n0.656719 0.870322 0.018011 H\n0.980196 0.695162 0.933413 H\n0.679846 0.352523 0.945331 H\n0.320153 0.647477 0.054669 H\n0.659286 0.229740 0.739780 H\n0.340712 0.770260 0.260221 H\n0.371264 0.771105 0.490422 H\n0.019803 0.304838 0.066587 H\n0.066248 0.579399 0.589146 H\n0.933751 0.420602 0.410854 H\n0.146922 0.492956 0.783735 H\n0.853077 0.507045 0.216266 H\n0.541469 0.596968 0.876688 H\n0.458530 0.403033 0.123312 H\n0.849849 0.785092 0.777166 H\n0.150149 0.214909 0.222834 H\n0.286111 0.246688 0.597115 H\n0.628735 0.228896 0.509579 H\n0.588339 0.267944 0.425311 C\n0.411659 0.732057 0.574690 C\n0.008691 0.888719 0.255925 C\n0.991308 0.111282 0.744075 C\n0.191199 0.793142 0.207102 C\n0.808799 0.206859 0.792899 C\n0.804783 0.845207 0.071270 C\n0.821015 0.276744 0.908298 C\n0.986189 0.748919 0.023546 C\n0.013810 0.251082 0.976455 C\n0.195216 0.154793 0.928731 C\n0.238262 0.624568 0.630625 C\n0.178984 0.723257 0.091703 C\n0.761736 0.375433 0.369375 C\n0.988932 0.046049 0.619600 C\n0.717554 0.423146 0.259927 C\n0.503495 0.635794 0.792100 C\n0.496504 0.364207 0.207901 C\n0.677393 0.742852 0.736260 C\n0.322606 0.257148 0.263741 C\n0.634246 0.795042 0.626794 C\n0.365753 0.204958 0.373207 C\n0.163349 0.134819 0.553710 C\n0.836650 0.865182 0.446290 C\n0.815174 0.913670 0.186970 C\n0.011066 0.953952 0.380401 C\n0.819585 0.905841 0.565268 C\n0.180414 0.094160 0.434732 C\n0.282444 0.576854 0.740074 C\n0.184824 0.086330 0.813030 C\n",
"nsites": 52,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.327859849899747,
"density_atomic": 0.10871261716666544,
"volume": 478.3253439688578,
"volume_molar": 5.539504904722843,
"formula_full": "H22 C30",
"formula_reduced": "H11C15",
"formula_anonymous": "A11B15",
"energy_above_hull": 5.847694999999999,
"spacegroup": 2
},
{
"id": "jvasp-112240",
"created_at": "2022-09-04T14:38:46.569151Z",
"updated_at": "2022-09-04T14:38:46.569182Z",
"structure_string": "H28 C12 O12\n1.0\n4.374837 0.000000 -2.265654\n0.000000 18.138726 0.000000\n-0.085453 0.000000 4.856830\nH C O\n28 12 12\ndirect\n0.670669 0.510170 0.242481 H\n0.129549 0.630583 -0.023999 H\n0.870451 0.130583 0.024000 H\n0.049849 0.206111 0.778986 H\n0.571077 0.778472 0.219530 H\n0.428925 0.278472 0.780472 H\n0.763043 0.849268 0.647794 H\n0.236958 0.349268 0.352208 H\n0.127282 0.919444 0.031699 H\n0.872720 0.419444 0.968302 H\n0.021808 0.018207 0.257622 H\n0.978194 0.518207 0.742379 H\n0.584971 0.609757 -0.014769 H\n0.415030 0.109757 0.014770 H\n-0.049848 0.706111 0.221014 H\n0.615259 0.065170 0.386294 H\n0.329332 0.010170 0.757521 H\n0.425810 0.469368 0.378252 H\n0.431862 0.390271 0.991772 H\n0.568140 0.890271 0.008230 H\n0.892641 0.325272 0.627861 H\n0.574191 0.969368 0.621749 H\n0.859717 0.247032 0.214661 H\n0.140284 0.747032 0.785341 H\n0.395650 0.186055 0.409737 H\n0.604352 0.686055 0.590265 H\n0.107360 0.825272 0.372141 H\n0.384743 0.565170 0.613708 H\n0.649205 0.251650 0.239512 C\n0.378187 0.611879 0.754209 C\n0.621814 0.111879 0.245792 C\n0.380425 0.683393 0.589501 C\n0.619577 0.183393 0.410501 C\n0.350796 0.751650 0.760490 C\n0.331015 0.824051 0.587115 C\n0.351032 0.892063 0.784915 C\n0.648970 0.392063 0.215087 C\n0.351669 0.963983 0.622899 C\n0.648332 0.463983 0.377103 C\n0.668986 0.324051 0.412886 C\n0.100324 0.966233 0.308281 O\n0.899677 0.466233 0.691720 O\n0.103434 0.603135 0.785800 O\n0.896567 0.103134 0.214201 O\n0.149102 0.681892 0.265937 O\n0.615657 0.750696 0.066304 O\n0.384344 0.250696 0.933697 O\n0.561080 0.828119 0.487103 O\n0.438921 0.328118 0.512899 O\n0.905285 0.388070 0.151767 O\n0.850899 0.181892 0.734064 O\n0.094716 0.888070 0.848235 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5842143727347369,
"density_atomic": 0.13616238361968755,
"volume": 381.8969572774237,
"volume_molar": 4.422763908731446,
"formula_full": "H28 C12 O12",
"formula_reduced": "H7(CO)3",
"formula_anonymous": "A3B3C7",
"energy_above_hull": 4.0539985000000005,
"spacegroup": 4
},
{
"id": "jvasp-112245",
"created_at": "2022-09-04T14:38:45.971166Z",
"updated_at": "2022-09-04T14:38:45.971187Z",
"structure_string": "H24 C16 O12\n1.0\n8.312042 0.000000 -3.327851\n0.000000 4.605828 0.000000\n-0.205945 0.000000 11.256383\nH C O\n24 16 12\ndirect\n0.854302 0.926442 0.488740 H\n0.908583 0.053838 0.902087 H\n0.091416 0.946162 0.097913 H\n0.091416 0.553838 0.597912 H\n0.908583 0.446162 0.402087 H\n0.690524 0.083876 0.799460 H\n0.309476 0.916125 0.200539 H\n0.309475 0.583876 0.700539 H\n0.690524 0.416125 0.299461 H\n0.390724 0.647197 0.493429 H\n0.390723 0.852804 0.993429 H\n0.609276 0.147197 0.006571 H\n0.609276 0.352804 0.506571 H\n0.984642 0.277471 0.226691 H\n0.145697 0.073559 0.511260 H\n0.015357 0.722529 0.773309 H\n0.854302 0.573559 -0.011260 H\n0.636614 0.891132 0.384839 H\n0.363385 0.108868 0.615160 H\n0.145698 0.426442 0.011260 H\n0.636614 0.608868 0.884839 H\n0.015357 0.777472 0.273309 H\n0.984642 0.222529 0.726690 H\n0.363385 0.391132 0.115160 H\n0.206347 0.445068 0.649686 C\n0.761488 0.663400 0.901838 C\n0.238511 0.336601 0.098162 C\n0.238511 0.163399 0.598162 C\n0.761489 0.836601 0.401838 C\n0.793652 0.945068 0.850313 C\n0.206347 0.054932 0.149686 C\n0.793652 0.554933 0.350313 C\n0.328180 0.094073 0.841124 C\n0.194552 0.334345 0.216562 C\n0.194551 0.165655 0.716562 C\n0.805448 0.834345 0.283438 C\n0.671818 0.594073 0.658875 C\n0.328181 0.405928 0.341125 C\n0.671819 0.905928 0.158875 C\n0.805448 0.665656 0.783437 C\n0.039132 0.062415 0.699498 O\n0.960868 0.937586 0.300502 O\n0.536405 0.713620 0.624589 O\n0.463595 0.286380 0.375411 O\n0.463594 0.213620 0.875411 O\n0.292775 0.609769 0.408841 O\n0.707224 0.390231 0.591158 O\n0.292775 0.890231 0.908841 O\n0.707224 0.109769 0.091158 O\n0.039132 0.437586 0.199498 O\n0.536405 0.786381 0.124589 O\n0.960867 0.562415 0.800501 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5851308668943536,
"density_atomic": 0.12155755595122747,
"volume": 427.7808943515116,
"volume_molar": 4.954147615814407,
"formula_full": "H24 C16 O12",
"formula_reduced": "H6C4O3",
"formula_anonymous": "A3B4C6",
"energy_above_hull": 4.386819269230768,
"spacegroup": 14
},
{
"id": "jvasp-97757",
"created_at": "2022-09-04T14:36:02.669446Z",
"updated_at": "2022-09-04T14:36:02.669470Z",
"structure_string": "K2 Zr1 Cd1 H16 C8 O24\n1.0\n-5.643267 5.643267 4.348085\n5.643267 -5.643267 4.348085\n5.643267 5.643267 -4.348085\nK Zr Cd H C O\n2 1 1 16 8 24\ndirect\n0.499999 0.499999 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Cd\n0.995852 0.150197 0.667379 H\n0.482819 0.328473 0.332621 H\n0.849802 0.517181 0.845654 H\n0.671527 0.004148 0.154346 H\n0.139266 0.220657 0.580775 H\n0.639882 0.558491 0.419226 H\n0.779343 0.360118 0.918609 H\n0.441508 0.860734 0.081391 H\n0.811926 0.892918 0.422840 H\n0.470079 0.389087 0.577161 H\n0.107082 0.529922 0.919008 H\n0.610913 0.188073 0.080992 H\n0.583153 0.750919 0.352043 H\n0.398877 0.231111 0.647958 H\n0.249081 0.601124 0.832234 H\n0.768889 0.416846 0.167766 H\n0.229982 0.953889 0.276021 C\n0.677867 0.953961 0.723979 C\n0.046039 0.770018 0.723907 C\n0.046111 0.322132 0.276094 C\n0.558742 0.795921 0.777952 C\n0.219209 0.441258 0.237179 C\n0.204079 0.982031 0.762821 C\n0.017969 0.780790 0.222049 C\n0.851891 0.411851 0.852815 O\n0.559037 -0.000924 0.147186 O\n0.694459 0.754086 0.358935 O\n0.395152 0.335525 0.641066 O\n0.245914 0.604848 0.940373 O\n0.664475 0.305540 0.059627 O\n0.352872 0.969351 0.394249 O\n0.575103 0.958624 0.605752 O\n0.030649 0.424897 0.383522 O\n0.041376 0.647127 0.616479 O\n0.268137 0.064562 0.205111 O\n0.935438 0.140548 0.203575 O\n0.936974 0.731863 0.796426 O\n0.886056 0.748662 0.106375 O\n0.642287 0.779682 0.893625 O\n0.251337 0.357713 0.137395 O\n0.220319 0.113943 0.862606 O\n-0.002783 0.678977 0.306553 O\n0.372424 0.690665 0.693448 O\n0.321023 0.627576 0.318241 O\n0.309336 0.002783 0.681760 O\n0.588148 0.440962 0.440039 O\n0.859452 0.063026 0.794890 O\n0.000924 0.148110 0.559961 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Zr",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-K-O-Zr",
"density": 2.3325240887156258,
"density_atomic": 0.09388238842431879,
"volume": 553.8845024369896,
"volume_molar": 6.414558535496374,
"formula_full": "K2 Zr1 Cd1 H16 C8 O24",
"formula_reduced": "K2ZrCdH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
"energy_above_hull": 3.6852079663461534,
"spacegroup": 82
},
{
"id": "jvasp-98785",
"created_at": "2022-09-04T14:35:56.194789Z",
"updated_at": "2022-09-04T14:35:56.194812Z",
"structure_string": "K8 C4 S8 O24 F8\n1.0\n6.029271 0.000000 0.000000\n0.000000 9.218072 -3.633318\n0.000000 -0.439237 14.356431\nK C S O F\n8 4 8 24 8\ndirect\n0.281402 0.954490 0.664116 K\n0.269648 0.718221 0.333540 K\n0.730352 0.281778 0.666460 K\n0.769648 0.281778 0.166460 K\n0.218598 0.954490 0.164116 K\n0.230352 0.718221 0.833540 K\n0.718598 0.045509 0.335883 K\n0.781402 0.045509 0.835883 K\n0.299059 0.316646 0.461594 C\n0.700941 0.683353 0.538406 C\n0.200941 0.316646 0.961594 C\n0.799059 0.683354 0.038406 C\n0.711587 0.852902 0.019882 S\n0.288412 0.147097 0.980117 S\n0.749414 0.694897 0.170250 S\n0.788412 0.852902 0.519882 S\n0.250585 0.305102 0.829749 S\n0.249415 0.305102 0.329749 S\n0.750585 0.694897 0.670250 S\n0.211588 0.147097 0.480117 S\n0.026600 0.834516 0.500832 O\n0.436625 0.214735 0.273304 O\n0.563375 0.785265 0.726696 O\n0.269914 0.026820 0.383869 O\n0.230085 0.026820 0.883869 O\n0.063375 0.214734 0.773304 O\n0.749191 0.545580 0.664924 O\n0.750809 0.545580 0.164924 O\n0.250809 0.454420 0.335075 O\n0.473400 0.834516 0.000832 O\n0.526600 0.165484 0.999167 O\n0.534449 0.769674 0.197758 O\n0.034449 0.230326 0.302242 O\n0.730085 0.973180 0.616130 O\n0.965551 0.769673 0.697758 O\n0.249191 0.454420 0.835075 O\n0.936624 0.785265 0.226696 O\n0.973400 0.165484 0.499168 O\n0.769914 0.973180 0.116130 O\n0.156436 0.152675 0.066762 O\n0.843564 0.847324 0.933237 O\n0.343564 0.152675 0.566762 O\n0.465551 0.230326 0.802242 O\n0.656436 0.847324 0.433237 O\n0.975083 0.333359 0.979668 F\n0.524917 0.333359 0.479668 F\n0.804547 0.564378 0.468512 F\n0.024917 0.666641 0.020332 F\n0.195453 0.435622 0.531487 F\n0.304547 0.435622 0.031487 F\n0.695453 0.564377 0.968512 F\n0.475083 0.666641 0.520332 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-K-O-S",
"density": 2.4295024420639684,
"density_atomic": 0.065966129050255,
"volume": 788.2833318957494,
"volume_molar": 9.12914073738077,
"formula_full": "K8 C4 S8 O24 F8",
"formula_reduced": "K2CS2(O3F)2",
"formula_anonymous": "AB2C2D2E6",
"energy_above_hull": 1.9669621203846144,
"spacegroup": 14
},
{
"id": "jvasp-98291",
"created_at": "2022-09-04T14:35:48.970159Z",
"updated_at": "2022-09-04T14:35:48.970185Z",
"structure_string": "H16 Pb4 C8 O24\n1.0\n7.744282 -0.000009 -0.000010\n-0.000010 7.622388 -0.000003\n-0.000011 -0.000003 9.373292\nH Pb C O\n16 4 8 24\ndirect\n0.851883 0.038308 0.166782 H\n0.150488 0.664313 0.603131 H\n0.349512 0.835688 0.103132 H\n0.849513 0.335689 0.396869 H\n0.148116 0.961692 0.833218 H\n0.650488 0.164311 0.896868 H\n0.648117 0.461691 0.666782 H\n0.150487 0.835688 0.103132 H\n0.849513 0.164312 0.896868 H\n0.148117 0.538310 0.333218 H\n0.351883 0.538310 0.333218 H\n0.349513 0.664313 0.603131 H\n0.851883 0.461691 0.666782 H\n0.648117 0.038308 0.166781 H\n0.650488 0.335689 0.396869 H\n0.351883 0.961692 0.833218 H\n0.750000 0.455591 0.095889 Pb\n0.250000 0.544410 0.904111 Pb\n0.249999 0.955591 0.404112 Pb\n0.750000 0.044410 0.595888 Pb\n0.649312 0.722842 0.369064 C\n0.350688 0.277159 0.630935 C\n0.850688 0.722843 0.369065 C\n0.850687 0.777160 0.869066 C\n0.149312 0.222840 0.130934 C\n0.350689 0.222842 0.130936 C\n0.149312 0.277158 0.630935 C\n0.649311 0.777158 0.869063 C\n0.426997 0.111320 0.208586 O\n0.426996 0.388679 0.708586 O\n0.750000 -0.015549 0.121201 O\n0.926421 0.666333 0.948751 O\n0.573578 0.666335 0.948753 O\n0.926998 0.611322 0.291412 O\n0.750000 0.232848 0.863914 O\n0.426421 0.333666 0.051247 O\n0.573002 0.888680 0.791414 O\n0.926996 0.888679 0.791413 O\n0.573580 0.833666 0.448752 O\n0.250000 0.015548 0.878799 O\n0.073579 0.333668 0.051248 O\n0.750000 0.515548 0.621201 O\n0.250000 0.484454 0.378800 O\n0.573004 0.611322 0.291414 O\n0.250000 0.732849 0.636086 O\n0.073003 0.388679 0.708587 O\n0.750000 0.267153 0.363914 O\n0.250000 0.767152 0.136086 O\n0.073578 0.166333 0.551247 O\n0.926422 0.833667 0.448753 O\n0.073004 0.111321 0.208588 O\n0.426421 0.166335 0.551247 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.9764913457574362,
"density_atomic": 0.09398076728118003,
"volume": 553.3046973794305,
"volume_molar": 6.407843789977181,
"formula_full": "H16 Pb4 C8 O24",
"formula_reduced": "H4Pb(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 3.4155886015384613,
"spacegroup": 62
},
{
"id": "jvasp-96920",
"created_at": "2022-09-04T14:36:02.242650Z",
"updated_at": "2022-09-04T14:36:02.242664Z",
"structure_string": "Bi4 I12 O36\n1.0\n5.905852 0.000000 0.000000\n0.000000 8.816784 -1.099238\n0.000000 -0.010333 15.247373\nBi I O\n4 12 36\ndirect\n0.729569 0.957965 0.601503 Bi\n0.770430 0.457965 0.101503 Bi\n0.229569 0.542035 0.898497 Bi\n0.270431 0.042035 0.398497 Bi\n0.813125 0.777186 0.349556 I\n0.098322 0.383930 0.298692 I\n0.901678 0.616070 0.701308 I\n0.144835 0.163194 0.022818 I\n0.644835 0.336806 0.477182 I\n0.598322 0.116070 0.201308 I\n0.355165 0.663194 0.522818 I\n0.686874 0.277187 0.849556 I\n0.186874 0.222813 0.650443 I\n0.313125 0.722813 0.150443 I\n0.855165 0.836806 0.977182 I\n0.401678 0.883930 0.798692 I\n0.385973 0.068747 0.671484 O\n0.908958 0.087751 0.947212 O\n0.408958 0.412249 0.552788 O\n0.091042 0.912249 0.052788 O\n0.591042 0.587751 0.447212 O\n0.093037 0.357577 0.992287 O\n0.593036 0.142423 0.507713 O\n0.906963 0.642422 0.007713 O\n0.406963 0.857577 0.492287 O\n0.885973 0.431254 0.828515 O\n0.311202 0.085779 0.243416 O\n0.443562 0.353473 0.792555 O\n0.811201 0.414221 0.256584 O\n0.688798 0.914221 0.756584 O\n0.188798 0.585779 0.743415 O\n0.595016 0.949462 0.116726 O\n0.095016 0.550537 0.383274 O\n0.404983 0.050538 0.883274 O\n0.904983 0.449463 0.616726 O\n0.495933 0.263153 0.133529 O\n-0.004067 0.236847 0.366470 O\n0.504067 0.736847 0.866470 O\n0.614027 0.931253 0.328515 O\n0.004067 0.763153 0.633529 O\n0.472304 0.283613 0.376410 O\n0.027696 0.783613 0.876410 O\n0.527695 0.716386 0.623590 O\n0.919249 0.860129 0.458534 O\n0.419249 0.639870 0.041466 O\n0.080751 0.139871 0.541466 O\n0.580751 0.360130 0.958534 O\n0.056438 0.853473 0.292555 O\n0.556438 0.646527 0.207444 O\n0.943562 0.146527 0.707444 O\n0.972304 0.216386 0.123590 O\n0.114027 0.568746 0.171484 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-O",
"density": 6.1386045623115155,
"density_atomic": 0.06550165210336542,
"volume": 793.8731059476328,
"volume_molar": 9.19387613383661,
"formula_full": "Bi4 I12 O36",
"formula_reduced": "Bi(IO3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 1.997339586538461,
"spacegroup": 14
},
{
"id": "jvasp-95085",
"created_at": "2022-09-04T14:36:03.075010Z",
"updated_at": "2022-09-04T14:36:03.075038Z",
"structure_string": "K8 Bi4 Mo4 P4 O32\n1.0\n6.773372 0.000000 2.048018\n1.926686 10.564166 5.852640\n-0.001508 -0.031701 12.229722\nK Bi Mo P O\n8 4 4 4 32\ndirect\n0.121981 0.764915 0.424278 K\n0.621981 0.924278 0.264914 K\n0.811173 0.575722 0.235086 K\n0.878018 0.235086 0.575722 K\n0.188826 0.424278 0.764914 K\n0.311174 0.735086 0.075722 K\n0.378018 0.075722 0.735086 K\n0.688826 0.264914 0.924278 K\n0.250000 0.827826 0.672174 Bi\n0.750000 0.672175 0.827826 Bi\n0.250000 0.327826 0.172174 Bi\n0.750000 0.172174 0.327826 Bi\n0.168801 0.081199 0.081199 Mo\n0.331199 0.418802 0.418801 Mo\n0.831199 0.918802 0.918801 Mo\n0.668801 0.581199 0.581199 Mo\n0.250000 0.071827 0.428173 P\n0.750000 0.928174 0.571826 P\n0.250000 0.571827 0.928173 P\n0.750000 0.428174 0.071827 P\n0.430357 0.138555 0.338435 O\n0.413046 0.661943 0.601939 O\n0.661604 0.418826 0.643799 O\n0.160174 0.561347 0.063209 O\n0.161604 0.143800 0.918825 O\n0.676928 0.838057 0.898060 O\n0.715269 0.063210 0.561346 O\n0.913046 0.101940 0.161943 O\n0.724230 0.081175 0.856201 O\n0.215270 0.061346 0.563210 O\n0.086954 0.898061 0.838057 O\n0.823071 0.601940 0.661943 O\n0.338396 0.581175 0.356200 O\n0.660174 0.563210 0.061346 O\n0.339826 0.436791 0.938653 O\n0.907347 0.361445 0.161565 O\n0.069643 0.161565 0.361445 O\n0.323071 0.161943 0.101939 O\n0.775769 0.643800 0.418825 O\n0.224231 0.356201 0.581174 O\n0.275770 0.918826 0.143799 O\n0.176929 0.398061 0.338057 O\n0.784730 0.938654 0.436790 O\n0.569643 0.861446 0.661565 O\n0.839825 0.438654 0.936790 O\n0.284730 0.936791 0.438653 O\n0.407347 0.661565 0.861445 O\n0.092653 0.638555 0.838435 O\n0.586954 0.338057 0.398060 O\n0.592653 0.338435 0.138555 O\n0.838396 0.856201 0.081174 O\n0.930357 0.838435 0.638555 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Bi",
"Mo",
"P",
"O"
],
"chemical_system": "Bi-K-Mo-O-P",
"density": 4.109066003309152,
"density_atomic": 0.059342960875996185,
"volume": 876.2623103464599,
"volume_molar": 10.148028799209973,
"formula_full": "K8 Bi4 Mo4 P4 O32",
"formula_reduced": "K2BiMoPO8",
"formula_anonymous": "ABCD2E8",
"energy_above_hull": 2.4097145923076924,
"spacegroup": 73
},
{
"id": "jvasp-97662",
"created_at": "2022-09-04T14:35:55.311094Z",
"updated_at": "2022-09-04T14:35:55.311121Z",
"structure_string": "Na4 Li4 H16 C8 O20\n1.0\n6.788233 -0.058049 -0.982119\n-0.640548 7.603407 -2.838634\n0.299767 0.023287 10.252358\nNa Li H C O\n4 4 16 8 20\ndirect\n0.407599 0.139553 0.645664 Na\n0.592401 0.860448 0.354337 Na\n0.902794 0.147780 0.649178 Na\n0.097206 0.852220 0.350823 Na\n0.214417 0.427975 0.856189 Li\n0.785582 0.572026 0.143812 Li\n0.676971 0.872255 0.798725 Li\n0.323029 0.127746 0.201276 Li\n0.305860 0.793148 0.973219 H\n0.694139 0.206852 0.026782 H\n0.862298 0.036328 0.128793 H\n0.137702 0.963672 0.871208 H\n0.672658 0.418859 0.513868 H\n0.327341 0.581142 0.486133 H\n0.967009 0.614034 0.500152 H\n0.032990 0.385967 0.499848 H\n0.131636 0.534276 0.163176 H\n0.932573 0.569917 0.740503 H\n0.868363 0.465725 0.836825 H\n0.562987 0.442086 0.270685 H\n0.437013 0.557915 0.729316 H\n0.447997 0.526803 0.168889 H\n0.552003 0.473198 0.831111 H\n0.067427 0.430084 0.259497 H\n0.798450 0.897840 0.092811 C\n0.296370 0.756626 0.066863 C\n0.703630 0.243375 0.933138 C\n0.201550 0.102160 0.907190 C\n0.903598 0.733666 0.566180 C\n0.376808 0.716619 0.559843 C\n0.096402 0.266334 0.433821 C\n0.623192 0.283382 0.440157 C\n0.564703 0.546426 0.239693 O\n0.435296 0.453575 0.760308 O\n0.267167 0.593410 0.046055 O\n0.732833 0.406591 0.953945 O\n0.316187 0.878938 0.186124 O\n0.683812 0.121063 0.813876 O\n0.714856 0.827021 0.968779 O\n0.285144 0.172980 0.031222 O\n0.817791 0.823424 0.184373 O\n0.182209 0.176577 0.815628 O\n0.436666 0.735485 0.686446 O\n0.631038 0.161101 0.489570 O\n0.368962 0.838900 0.510431 O\n0.874442 0.741406 0.688054 O\n0.125558 0.258595 0.311947 O\n0.867655 0.849042 0.512219 O\n0.132345 0.150959 0.487781 O\n0.960435 0.466536 0.769115 O\n0.563333 0.264516 0.313555 O\n0.039565 0.533465 0.230886 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Li",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-Na-O",
"density": 1.7242435335112647,
"density_atomic": 0.09783039234062818,
"volume": 531.5321625098381,
"volume_molar": 6.155695194425845,
"formula_full": "Na4 Li4 H16 C8 O20",
"formula_reduced": "NaLiH4C2O5",
"formula_anonymous": "ABC2D4E5",
"energy_above_hull": 3.1503305000000004,
"spacegroup": 2
},
{
"id": "jvasp-96509",
"created_at": "2022-09-04T14:35:55.352416Z",
"updated_at": "2022-09-04T14:35:55.352445Z",
"structure_string": "H32 C12 O8\n1.0\n5.736637 0.000000 -1.882610\n0.000000 7.829595 0.000000\n-0.079570 0.000000 9.032991\nH C O\n32 12 8\ndirect\n0.100124 0.797845 0.017828 H\n0.127450 0.980672 0.441499 H\n0.335734 0.738131 0.652453 H\n0.122399 0.425100 0.115230 H\n0.261444 0.969641 0.970430 H\n0.600124 0.702154 0.517828 H\n0.761445 0.530358 0.470430 H\n0.382690 0.941003 0.755883 H\n0.238556 0.469642 0.529570 H\n0.377602 0.925100 0.384770 H\n0.882690 0.558996 0.255883 H\n0.164266 0.238132 0.847547 H\n0.106776 0.976908 0.238921 H\n0.893224 0.023091 0.761079 H\n0.372550 0.480672 0.058501 H\n0.835734 0.761868 0.152453 H\n0.872550 0.019328 0.558501 H\n0.738556 0.030358 0.029570 H\n0.117310 0.441003 0.744117 H\n0.664266 0.261868 0.347547 H\n0.586666 0.207659 0.915504 H\n0.622399 0.074899 0.615230 H\n0.617310 0.058997 0.244117 H\n0.606777 0.523091 0.738921 H\n0.413334 0.792341 0.084496 H\n0.393224 0.476909 0.261079 H\n0.627450 0.519327 0.941499 H\n0.399876 0.297845 0.482172 H\n0.877602 0.574899 0.884770 H\n0.086666 0.292341 0.415504 H\n0.899876 0.202155 0.982172 H\n0.913334 0.707658 0.584496 H\n0.257145 0.830265 0.987609 C\n0.813174 0.085243 0.646794 C\n0.742856 0.169734 0.012391 C\n0.242856 0.330266 0.512391 C\n0.605828 0.199304 0.231760 C\n0.105828 0.300696 0.731760 C\n0.394172 0.800696 0.768240 C\n0.313174 0.414757 0.146794 C\n0.186826 0.914757 0.353206 C\n0.686827 0.585242 0.853206 C\n0.757145 0.669734 0.487608 C\n0.894172 0.699303 0.268240 C\n0.759536 0.259790 0.153913 O\n0.259536 0.240210 0.653913 O\n0.240464 0.740210 0.846087 O\n0.132190 0.735988 0.346566 O\n0.740465 0.759789 0.346087 O\n0.632190 0.764011 0.846566 O\n0.367811 0.235988 0.153434 O\n0.867811 0.264012 0.653434 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.2493696141738726,
"density_atomic": 0.12853825003920993,
"volume": 404.54884039682867,
"volume_molar": 4.685096271470147,
"formula_full": "H32 C12 O8",
"formula_reduced": "H8C3O2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 4.084197461538461,
"spacegroup": 14
},
{
"id": "jvasp-89041",
"created_at": "2022-09-04T14:35:51.176333Z",
"updated_at": "2022-09-04T14:35:51.176349Z",
"structure_string": "Ba4 Mg8 V8 O32\n1.0\n7.664694 0.000075 3.694616\n3.832401 8.837261 1.847374\n-0.004786 0.000074 9.808018\nBa Mg V O\n4 8 8 32\ndirect\n0.375001 0.249999 0.750002 Ba\n0.124998 0.749999 0.250000 Ba\n0.624998 0.750000 0.249999 Ba\n0.875001 0.250000 0.750001 Ba\n0.957159 0.249998 0.085680 Mg\n0.042841 0.750001 0.914320 Mg\n0.457158 0.585679 0.749998 Mg\n0.792840 0.914318 0.750002 Mg\n0.707159 0.749998 0.585681 Mg\n0.542841 0.414320 0.250002 Mg\n0.292840 0.250001 0.414319 Mg\n0.207159 0.085681 0.249999 Mg\n0.750000 0.081344 0.418656 V\n0.250000 0.418652 0.081348 V\n0.668653 0.081348 0.081346 V\n0.168653 0.581345 0.581348 V\n0.250000 0.918655 0.581345 V\n0.750000 0.581347 0.918653 V\n0.831346 0.418654 0.418653 V\n0.331346 0.918651 0.918655 V\n0.957654 0.733495 0.585756 O\n0.776910 0.414242 0.266505 O\n0.543411 0.233495 0.414244 O\n0.191148 0.266507 0.085757 O\n0.457654 0.085755 0.233497 O\n0.276910 0.766504 0.914243 O\n0.349647 0.585368 0.411108 O\n0.223089 0.585756 0.733495 O\n0.346123 0.914631 0.088891 O\n0.260757 0.088889 0.585367 O\n0.935014 0.411107 0.914632 O\n0.150352 0.088892 0.914632 O\n0.564985 0.585368 0.088892 O\n0.239242 0.914633 0.411110 O\n0.153877 0.411109 0.585369 O\n0.650352 0.414631 0.588893 O\n0.653876 0.085368 0.911110 O\n0.739242 0.911110 0.414634 O\n0.043411 0.914243 0.733495 O\n0.064986 0.588892 0.085368 O\n0.435014 0.414631 0.911108 O\n0.760757 0.085366 0.588890 O\n0.846123 0.588890 0.414631 O\n0.723089 0.233495 0.085757 O\n0.042345 0.266504 0.414244 O\n0.308851 0.414242 0.233493 O\n0.956588 0.085756 0.266505 O\n0.542345 0.914244 0.766504 O\n0.808851 0.733492 0.914243 O\n0.456588 0.766504 0.585757 O\n0.849647 0.911107 0.085368 O\n0.691148 0.585757 0.766507 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"V",
"O"
],
"chemical_system": "Ba-Mg-O-V",
"density": 4.156381420537027,
"density_atomic": 0.0782544942272059,
"volume": 664.4985762609621,
"volume_molar": 7.695584540505977,
"formula_full": "Ba4 Mg8 V8 O32",
"formula_reduced": "BaMg2V2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.236509266923077,
"spacegroup": 142
}
]
}