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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=109",
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"results": [
{
"id": "jvasp-101372",
"created_at": "2022-09-04T14:36:31.669246Z",
"updated_at": "2022-09-04T14:36:31.669271Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n6.511818 0.000000 -0.815699\n0.000000 6.926431 0.000000\n-0.012108 0.000000 16.615293\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.177675 0.198958 0.940092 Rb\n0.677676 0.301042 0.440092 Rb\n0.822325 0.801042 0.059908 Rb\n0.322325 0.698958 0.559907 Rb\n0.876647 0.653257 0.740402 Er\n0.623353 0.153257 0.759598 Er\n0.123353 0.346743 0.259598 Er\n0.376647 0.846743 0.240402 Er\n0.923590 0.841232 0.297518 Se\n0.423589 0.658768 0.797518 Se\n0.576411 0.341232 0.202482 Se\n0.076410 0.158768 0.702482 Se\n0.674362 0.135681 0.918766 Cl\n0.493494 0.162211 0.604020 Cl\n0.993494 0.337789 0.104020 Cl\n0.006506 0.662211 0.895979 Cl\n0.325638 0.864319 0.081234 Cl\n0.825638 0.635681 0.581233 Cl\n0.506506 0.837789 0.395979 Cl\n0.174362 0.364319 0.418766 Cl\n0.423674 0.169768 0.243251 O\n0.716838 0.851633 0.225295 O\n0.919713 0.975948 0.732208 O\n0.419713 0.524051 0.232208 O\n0.923674 0.330232 0.743251 O\n0.576326 0.830232 0.756749 O\n0.080287 0.024051 0.267792 O\n0.216837 0.648367 0.725295 O\n0.076326 0.669768 0.256749 O\n0.580287 0.475949 0.767792 O\n0.283162 0.148367 0.774705 O\n0.783163 0.351633 0.274705 O\n",
"nsites": 32,
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"elements": [
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"Cl",
"O"
],
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"density": 3.9940314217137,
"density_atomic": 0.042704127565326246,
"volume": 749.3420852831683,
"volume_molar": 14.102010984272388,
"formula_full": "Rb4 Er4 Se4 Cl8 O12",
"formula_reduced": "RbErSeCl2O3",
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{
"id": "jvasp-58253",
"created_at": "2022-09-04T14:37:44.899274Z",
"updated_at": "2022-09-04T14:37:44.899303Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.459984 -4.260816 0.000000\n2.459984 4.260817 -0.000000\n-0.000000 0.000000 9.419882\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333332 0.250000 Al\n0.333332 0.666666 0.750000 Al\n0.333332 0.666666 0.250000 B\n0.666666 0.333332 0.750000 B\n0.327111 0.383050 0.250000 O\n0.616948 0.944059 0.250000 O\n0.944059 0.327110 0.750000 O\n0.383051 0.055939 0.750000 O\n0.055939 0.672889 0.250000 O\n0.672888 0.616948 0.750000 O\n0.666666 0.333332 0.052240 F\n0.333332 0.666666 0.552240 F\n0.666666 0.333332 0.447760 F\n0.333332 0.666666 0.947760 F\n",
"nsites": 16,
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"elements": [
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"O",
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],
"chemical_system": "Al-B-Ba-F-O",
"density": 4.391466618408819,
"density_atomic": 0.08102506929451453,
"volume": 197.46974781153583,
"volume_molar": 7.432441357267317,
"formula_full": "Ba2 Al2 B2 O6 F4",
"formula_reduced": "BaAlBO3F2",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.4456865522916669,
"spacegroup": 176
},
{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cd-H-I-O-Rb",
"density": 4.16080148934441,
"density_atomic": 0.033599219147461674,
"volume": 476.2015429518919,
"volume_molar": 17.923454511159242,
"formula_full": "Rb2 Cd2 H4 I6 O2",
"formula_reduced": "RbCdH2I3O",
"formula_anonymous": "ABCD2E3",
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"spacegroup": 9
},
{
"id": "jvasp-86808",
"created_at": "2022-09-04T14:36:17.601771Z",
"updated_at": "2022-09-04T14:36:17.601789Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.033339 0.000000 -0.234807\n0.000000 6.187904 0.000000\n0.007253 0.000000 9.058915\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718625 0.560900 0.126745 H\n0.363893 0.706597 0.049848 H\n0.281795 0.352798 0.873335 H\n0.281375 0.060901 0.873255 H\n0.636107 0.206597 0.950152 H\n0.718205 0.852797 0.126665 H\n0.138933 0.706757 0.584916 Au\n0.861067 0.206758 0.415084 Au\n0.677090 0.206757 0.605934 C\n0.322909 0.706757 0.394066 C\n0.434616 0.206763 0.863073 C\n0.565383 0.706763 0.136927 C\n0.430056 0.706756 0.277481 N\n0.569943 0.206756 0.722519 N\n0.079239 0.206760 0.186961 Cl\n0.920760 0.706759 0.813039 Cl\n",
"nsites": 16,
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"elements": [
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"N",
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],
"chemical_system": "Au-C-Cl-H-N",
"density": 4.01685752782935,
"density_atomic": 0.07076447067230043,
"volume": 226.10216465962958,
"volume_molar": 8.510119135756169,
"formula_full": "H6 Au2 C4 N2 Cl2",
"formula_reduced": "H3AuC2NCl",
"formula_anonymous": "ABCD2E3",
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"spacegroup": 11
},
{
"id": "jvasp-9491",
"created_at": "2022-09-04T14:38:29.996359Z",
"updated_at": "2022-09-04T14:38:29.996385Z",
"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.22893918404273,
"density_atomic": 0.06723222895399379,
"volume": 237.98110294615708,
"volume_molar": 8.957223126011304,
"formula_full": "Sr4 Fe2 Cu2 S2 O6",
"formula_reduced": "Sr2FeCuSO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.35222863375,
"spacegroup": 129
},
{
"id": "jvasp-62513",
"created_at": "2022-09-04T14:35:48.193379Z",
"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
"nsites": 16,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N",
"density": 4.016672103646434,
"density_atomic": 0.0707612040779383,
"volume": 226.11260235731953,
"volume_molar": 8.510511993785538,
"formula_full": "H6 Au2 C4 N2 Cl2",
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},
{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
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],
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"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
"volume_molar": 12.73298565593223,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
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"spacegroup": 1
},
{
"id": "jvasp-43823",
"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
"nsites": 15,
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"elements": [
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"P",
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],
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"density": 3.282534323739424,
"density_atomic": 0.08678573872395026,
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"formula_full": "Li1 V1 Fe1 P2 O8 F2",
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{
"id": "jvasp-112554",
"created_at": "2022-09-04T14:38:42.173594Z",
"updated_at": "2022-09-04T14:38:42.173604Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.645623 0.006918 0.006006\n-2.326351 4.021189 0.006006\n0.011625 0.020190 14.149572\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.110851 0.119690 0.362721 Na\n0.119689 0.110851 0.862721 Na\n0.114577 0.096296 0.611792 Ca\n0.096296 0.114578 0.111793 Ca\n0.740945 0.421396 0.474075 Be\n0.421395 0.740946 0.974075 Be\n0.792115 0.428663 0.249035 Be\n0.428662 0.792116 0.749035 Be\n0.771765 0.408249 0.000555 B\n0.408248 0.771765 0.500555 B\n0.475678 0.780417 0.222804 B\n0.780416 0.475679 0.722804 B\n0.747942 0.755679 0.731701 O\n0.089778 0.525450 0.695494 O\n0.525450 0.089779 0.195494 O\n0.505359 0.167635 0.735857 O\n0.167634 0.505360 0.235857 O\n0.755678 0.747944 0.231701 O\n0.444103 0.495356 0.495572 O\n0.099977 0.742468 0.485732 O\n0.079870 0.671758 0.025186 O\n0.671757 0.079871 0.525186 O\n0.495354 0.444104 0.995572 O\n0.742466 0.099978 0.985732 O\n0.698875 0.311705 0.361076 F\n0.311704 0.698876 0.861076 F\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.7330115023065726,
"density_atomic": 0.09827871243413863,
"volume": 264.5537304675605,
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"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
"formula_reduced": "NaCaBe2B2O6F",
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},
{
"id": "jvasp-40242",
"created_at": "2022-09-04T14:37:54.596586Z",
"updated_at": "2022-09-04T14:37:54.596613Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n0.000000 6.454022 -0.002285\n6.022929 0.000000 0.000000\n0.000000 -2.459622 -10.571489\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.000000 0.835713 0.250000 Rb\n0.000000 0.164287 0.750000 Rb\n0.500000 0.441026 0.250000 Zn\n0.500000 0.558974 0.750000 Zn\n0.072495 0.343043 0.090406 H\n0.927505 0.343043 0.409593 H\n0.072495 0.656957 0.590406 H\n0.927505 0.656957 0.909593 H\n0.704087 0.306842 0.011601 Se\n0.295912 0.306842 0.488398 Se\n0.704088 0.693158 0.511601 Se\n0.295912 0.693158 0.988398 Se\n0.500000 0.944169 0.750000 Cl\n0.500000 0.055831 0.250000 Cl\n0.969329 0.212300 0.076777 O\n0.683105 0.516880 0.114288 O\n0.243201 0.548217 0.116163 O\n0.756799 0.548217 0.383837 O\n0.316895 0.516880 0.385712 O\n0.030671 0.212300 0.423222 O\n0.969329 0.787700 0.576777 O\n0.683105 0.483120 0.614288 O\n0.243201 0.451783 0.616163 O\n0.756799 0.451783 0.883837 O\n0.316895 0.483120 0.885712 O\n0.030671 0.787700 0.923222 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.06326495853685177,
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"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
"formula_reduced": "RbZnH2Se2ClO6",
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{
"id": "jvasp-38877",
"created_at": "2022-09-04T14:37:54.669996Z",
"updated_at": "2022-09-04T14:37:54.670021Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n-0.000001 5.068541 0.000021\n6.426169 0.000000 -0.039771\n-3.136918 -2.534306 -8.713843\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.686651 0.737192 0.000525 Na\n0.686131 0.262811 0.999480 Na\n0.122652 0.457368 0.912833 H\n0.014062 0.109570 0.667371 H\n0.573962 0.538515 0.637977 H\n0.906086 0.667362 0.530178 H\n0.539198 0.883237 0.513147 H\n0.204230 0.953460 0.911093 H\n0.375924 0.332640 0.469826 H\n0.935979 0.461488 0.362030 H\n0.346675 0.890427 0.332622 H\n0.293137 0.046533 0.088905 H\n0.209828 0.542641 0.087163 H\n0.026065 0.116759 0.486850 H\n0.639374 0.668535 0.325498 C\n0.313894 0.331459 0.674503 C\n0.105669 0.169810 0.603339 N\n0.438250 0.400099 0.586477 N\n0.502306 0.830181 0.396657 N\n0.851755 0.599897 0.413527 N\n0.025712 0.107791 0.235887 Cl\n0.789815 0.892220 0.764113 Cl\n0.572750 0.584318 0.180233 O\n0.370002 -0.000004 -0.000000 O\n0.040024 0.500008 -0.000000 O\n0.392531 0.415678 0.819767 O\n",
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"elements": [
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"formula_full": "Na2 H12 C2 N4 Cl2 O4",
"formula_reduced": "NaH6CN2ClO2",
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},
{
"id": "jvasp-62553",
"created_at": "2022-09-04T14:35:55.045666Z",
"updated_at": "2022-09-04T14:35:55.045694Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n14.187383 -0.028731 0.000019\n-0.009327 4.661592 0.000002\n-0.004658 2.330797 4.033996\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.862721 0.888899 0.991358 Na\n0.362721 0.880262 0.008641 Na\n0.611799 0.903644 0.982562 Ca\n0.111799 0.886208 0.017439 Ca\n0.974239 0.258076 0.319927 Be\n0.474238 0.578002 0.680077 Be\n0.748880 0.208850 0.362940 Be\n0.248880 0.571795 0.637058 Be\n0.722517 0.525741 0.694804 B\n0.000836 0.590614 0.637493 B\n0.222518 0.220547 0.305196 B\n0.500836 0.228105 0.362510 B\n0.235218 0.494701 0.338661 O\n0.735219 0.833363 0.661338 O\n0.231073 0.253474 0.993460 O\n0.731071 0.246929 0.006544 O\n0.486332 0.257919 0.640368 O\n0.986333 0.898284 0.359635 O\n0.524572 0.920454 0.406849 O\n0.496201 0.503544 0.050803 O\n0.996200 0.554348 0.949197 O\n0.696140 0.476496 0.435236 O\n0.024571 0.327304 0.593154 O\n0.196140 0.911739 0.564760 O\n0.361119 0.684602 0.614903 F\n0.861120 0.299494 0.385099 F\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Be",
"B",
"O",
"F"
],
"chemical_system": "B-Be-Ca-F-Na-O",
"density": 2.710099279317867,
"density_atomic": 0.09745479209116409,
"volume": 266.79036958673413,
"volume_molar": 6.17941984255283,
"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
"formula_reduced": "NaCaBe2B2O6F",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 2.2115913899358977,
"spacegroup": 9
}
]
}