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=44",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=42",
"results": [
{
"id": "jvasp-97755",
"created_at": "2022-09-04T14:35:57.356603Z",
"updated_at": "2022-09-04T14:35:57.356627Z",
"structure_string": "Ce8 Si8 O28\n1.0\n5.444812 0.000000 -0.016665\n0.000000 8.726731 0.000000\n0.005943 0.000000 13.065014\nCe Si O\n8 8 28\ndirect\n0.740107 0.897134 0.090150 Ce\n0.248442 0.694742 0.269904 Ce\n0.240107 0.602866 0.590150 Ce\n0.751557 0.305257 0.730095 Ce\n0.259892 0.102866 0.909849 Ce\n0.759892 0.397134 0.409849 Ce\n0.251558 0.194743 0.230096 Ce\n0.748442 0.805257 0.769904 Ce\n0.729428 0.249572 0.024130 Si\n0.228831 0.500492 0.822433 Si\n0.728831 0.999508 0.322433 Si\n0.770572 0.749572 0.475869 Si\n0.271168 0.000492 0.677566 Si\n0.229427 0.250428 0.524130 Si\n0.771168 0.499508 0.177566 Si\n0.270572 0.750428 0.975869 Si\n0.477442 0.523609 0.752423 O\n0.983368 0.157385 0.053950 O\n0.483368 0.342615 0.553950 O\n0.767246 0.927644 0.437213 O\n0.839304 0.739525 0.596545 O\n0.645761 0.178052 0.328028 O\n0.732754 0.427644 0.062787 O\n0.160696 0.260475 0.403454 O\n0.354238 0.821948 0.671971 O\n0.502818 0.917775 0.260047 O\n0.522557 0.476391 0.247576 O\n0.145761 0.321948 0.828028 O\n0.493068 0.852302 0.920848 O\n0.497181 0.082225 0.739953 O\n0.854239 0.678052 0.171971 O\n0.660695 0.239525 0.903454 O\n0.997182 0.417775 0.239953 O\n0.267246 0.572356 0.937213 O\n0.977442 0.976391 0.252423 O\n0.506931 0.147698 0.079152 O\n0.016631 0.842615 0.946050 O\n0.339304 0.760475 0.096546 O\n0.993068 0.647698 0.420848 O\n0.006931 0.352302 0.579152 O\n0.002818 0.582225 0.760047 O\n0.232753 0.072356 0.562787 O\n0.516631 0.657385 0.446050 O\n0.022557 0.023609 0.747576 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ce",
"Si",
"O"
],
"chemical_system": "Ce-O-Si",
"density": 4.79765007047309,
"density_atomic": 0.07087738962895775,
"volume": 620.7903568449608,
"volume_molar": 8.496561162206781,
"formula_full": "Ce8 Si8 O28",
"formula_reduced": "Ce2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.7242738818181813,
"spacegroup": 14
},
{
"id": "jvasp-24340",
"created_at": "2022-09-04T14:38:20.511356Z",
"updated_at": "2022-09-04T14:38:20.511384Z",
"structure_string": "Li4 U6 P4 O30\n1.0\n6.909783 -0.000000 -1.887565\n-0.515631 6.890516 -1.887565\n0.002613 0.002816 13.600626\nLi U P O\n4 6 4 30\ndirect\n0.691636 0.441637 0.883275 Li\n0.941636 0.191637 0.383275 Li\n0.308363 0.558364 0.116726 Li\n0.058363 0.808364 0.616727 Li\n0.459034 0.209034 0.418068 U\n0.540966 0.790967 0.581933 U\n0.290966 0.040966 0.081933 U\n0.875000 0.625000 0.250001 U\n0.709034 0.959035 0.918068 U\n0.125000 0.375001 0.750000 U\n0.837082 0.087082 0.174164 P\n0.587082 0.337082 0.674164 P\n0.162917 0.912918 0.825837 P\n0.412918 0.662918 0.325837 P\n0.196613 0.446614 0.893227 O\n0.126066 0.703740 0.752135 O\n0.287604 0.293039 0.075209 O\n0.946613 0.696614 0.393227 O\n0.370051 0.951801 0.903602 O\n0.053386 0.303387 0.606774 O\n0.548394 0.626067 0.252134 O\n0.548199 0.466452 0.596400 O\n0.966451 0.048200 0.096400 O\n0.126066 0.048394 0.752134 O\n0.548199 0.129949 0.596400 O\n0.803386 0.553387 0.106774 O\n0.287604 0.782171 0.075209 O\n0.282170 0.787605 0.575210 O\n0.712395 0.217830 0.924792 O\n0.629948 0.048200 0.096400 O\n0.712396 0.706962 0.924792 O\n0.717829 0.212396 0.424792 O\n0.451800 0.533549 0.403601 O\n0.451800 0.870052 0.403601 O\n0.203739 0.626067 0.252134 O\n0.873933 0.296261 0.247867 O\n0.796260 0.373934 0.747867 O\n0.206961 0.212396 0.424791 O\n0.033549 0.951801 0.903601 O\n0.451606 0.373934 0.747867 O\n0.375000 0.125000 0.250000 O\n0.793038 0.787605 0.575210 O\n0.873933 0.951607 0.247867 O\n0.625000 0.875001 0.750001 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"U",
"P",
"O"
],
"chemical_system": "Li-O-P-U",
"density": 5.281446646400378,
"density_atomic": 0.06794044125695381,
"volume": 647.6260557918665,
"volume_molar": 8.863852881414166,
"formula_full": "Li4 U6 P4 O30",
"formula_reduced": "Li2U3P2O15",
"formula_anonymous": "A2B2C3D15",
"energy_above_hull": 3.415874159090909,
"spacegroup": 141
},
{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"V",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-O-V",
"density": 4.623545327979813,
"density_atomic": 0.06606319025422,
"volume": 666.028991798339,
"volume_molar": 9.115728042842006,
"formula_full": "Ba4 V8 Cd4 O28",
"formula_reduced": "BaV2CdO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.348647147272727,
"spacegroup": 62
},
{
"id": "jvasp-91243",
"created_at": "2022-09-04T14:36:08.689423Z",
"updated_at": "2022-09-04T14:36:08.689445Z",
"structure_string": "Sr4 Zr4 Si8 O28\n1.0\n7.253854 0.000000 -2.918414\n0.000000 8.115250 0.000000\n0.011966 0.000000 10.167016\nSr Zr Si O\n4 4 8 28\ndirect\n0.283417 0.482158 0.294687 Sr\n0.716583 0.982158 0.205313 Sr\n0.283417 0.017842 0.794687 Sr\n0.716583 0.517842 0.705314 Sr\n0.256709 0.489202 0.744792 Zr\n0.743292 0.989202 0.755209 Zr\n0.743291 0.510798 0.255209 Zr\n0.256708 0.010798 0.244792 Zr\n0.066212 0.246929 0.458529 Si\n0.933788 0.746929 0.041471 Si\n0.933788 0.753071 0.541472 Si\n0.675196 0.213394 0.461201 Si\n0.324804 0.713394 0.038800 Si\n0.324804 0.786606 0.538800 Si\n0.675196 0.286606 0.961201 Si\n0.066212 0.253071 0.958529 Si\n0.807886 0.731281 0.374172 O\n0.012241 0.078520 0.870797 O\n0.987759 0.578520 0.629204 O\n0.987759 0.921480 0.129204 O\n0.012241 0.421480 0.370797 O\n0.192113 0.231281 0.125828 O\n0.631121 0.093739 0.906589 O\n0.868370 0.345907 0.939342 O\n0.368879 0.593739 0.593412 O\n0.368879 0.906261 0.093412 O\n0.631121 0.406261 0.406589 O\n0.695847 0.293487 0.126816 O\n0.304152 0.793487 0.373185 O\n0.304152 0.706513 0.873185 O\n0.695848 0.206513 0.626816 O\n0.525164 0.409521 0.850463 O\n0.192113 0.268719 0.625829 O\n0.474836 0.909521 0.649538 O\n0.525164 0.090479 0.350463 O\n0.172831 0.366613 0.882129 O\n0.827169 0.866613 0.617872 O\n0.827169 0.633387 0.117872 O\n0.172831 0.133387 0.382128 O\n0.868370 0.154093 0.439342 O\n0.131630 0.654093 0.060658 O\n0.131630 0.845907 0.560658 O\n0.474836 0.590479 0.149538 O\n0.807887 0.768719 0.874172 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Zr",
"density": 3.849304466145516,
"density_atomic": 0.07348232004410067,
"volume": 598.7834893290419,
"volume_molar": 8.195360130689656,
"formula_full": "Sr4 Zr4 Si8 O28",
"formula_reduced": "SrZrSi2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.6598829554545453,
"spacegroup": 14
},
{
"id": "jvasp-112025",
"created_at": "2022-09-04T14:38:41.875693Z",
"updated_at": "2022-09-04T14:38:41.875733Z",
"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.8091110493769493,
"density_atomic": 0.12134784386967316,
"volume": 362.5939991752612,
"volume_molar": 4.962709322192607,
"formula_full": "Sn1 H24 C13 O6",
"formula_reduced": "SnH24C13O6",
"formula_anonymous": "AB6C13D24",
"energy_above_hull": 4.574133470454546,
"spacegroup": 1
},
{
"id": "jvasp-104163",
"created_at": "2022-09-04T14:36:57.577799Z",
"updated_at": "2022-09-04T14:36:57.577829Z",
"structure_string": "H18 C22 S2 N2\n1.0\n3.734629 0.149304 -0.497061\n0.137787 8.433329 -0.570250\n0.093218 -0.009088 13.053073\nH C S N\n18 22 2 2\ndirect\n0.001651 0.950593 0.039938 H\n0.047153 0.959929 0.365080 H\n0.547165 0.959932 0.865075 H\n0.644573 0.709233 0.434345 H\n0.260659 0.666108 0.780640 H\n0.760646 0.666105 0.280638 H\n0.392163 0.423089 0.673855 H\n0.892155 0.423087 0.173852 H\n0.369560 0.078849 0.686810 H\n0.144611 0.709235 0.934350 H\n0.284304 0.513719 0.335099 H\n0.784324 0.513724 0.835100 H\n0.420847 0.251669 0.227488 H\n0.920862 0.251674 0.727487 H\n0.956580 0.998689 0.696116 H\n0.456587 0.998688 0.196115 H\n0.501620 0.950593 0.539932 H\n0.869570 0.078848 0.186815 H\n0.425203 0.538434 0.644595 C\n0.871046 0.826484 0.168234 C\n0.371036 0.826486 0.668232 C\n0.023052 0.546766 0.044870 C\n0.055088 0.698460 0.009556 C\n0.977861 0.834592 0.069628 C\n0.477838 0.834591 0.569624 C\n0.555061 0.698459 0.509553 C\n0.925204 0.538432 0.144594 C\n0.523037 0.546765 0.544869 C\n0.350042 0.676476 0.705266 C\n0.434052 0.411429 0.368011 C\n0.246454 0.981229 0.719612 C\n0.746460 0.981227 0.219614 C\n0.693091 0.153456 0.368735 C\n0.193104 0.153459 0.868734 C\n0.562193 0.410651 0.471119 C\n0.062209 0.410653 0.971119 C\n0.934069 0.411433 0.868011 C\n0.504573 0.268148 0.309875 C\n0.004588 0.268152 0.809874 C\n0.850041 0.676473 0.205266 C\n0.277112 0.225388 -0.001969 S\n0.777099 0.225387 0.498031 S\n0.297937 -0.000682 0.833329 N\n0.797929 -0.000685 0.333332 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.5123973025588566,
"density_atomic": 0.10700214010147503,
"volume": 411.20672874647914,
"volume_molar": 5.628056368114628,
"formula_full": "H18 C22 S2 N2",
"formula_reduced": "H9C11SN",
"formula_anonymous": "ABC9D11",
"energy_above_hull": 5.578177420454546,
"spacegroup": 1
},
{
"id": "jvasp-24308",
"created_at": "2022-09-04T14:38:18.449454Z",
"updated_at": "2022-09-04T14:38:18.449470Z",
"structure_string": "Rb4 Lu4 P8 O28\n1.0\n0.000000 7.652819 -0.017650\n10.737528 0.000000 0.000000\n0.000000 -2.270803 -8.314006\nRb Lu P O\n4 4 8 28\ndirect\n0.186889 0.683681 0.053626 Rb\n0.186889 0.816319 0.553627 Rb\n0.813112 0.183681 0.446374 Rb\n0.813112 0.316319 0.946374 Rb\n0.232994 0.097053 0.255872 Lu\n0.767007 0.902948 0.744128 Lu\n0.767007 0.597053 0.244128 Lu\n0.232994 0.402948 0.755872 Lu\n0.864506 0.597309 0.677808 P\n0.441912 0.360386 0.186920 P\n0.135494 0.402691 0.322192 P\n0.864506 0.902691 0.177808 P\n0.441912 0.139614 0.686920 P\n0.135494 0.097309 0.822192 P\n0.558089 0.860386 0.313081 P\n0.558089 0.639614 0.813081 P\n0.986099 0.497643 0.779086 O\n0.549421 0.721965 0.270358 O\n0.450579 0.278035 0.729643 O\n0.450579 0.221965 0.229642 O\n0.668125 0.609711 0.983301 O\n0.080692 0.227769 0.754091 O\n0.338897 0.069288 0.805996 O\n0.145065 0.411675 0.499137 O\n0.331876 0.390289 0.016699 O\n0.631677 0.416594 0.228833 O\n0.668124 0.890289 0.483301 O\n0.631677 0.083406 0.728833 O\n0.661104 0.569288 0.694005 O\n0.338896 0.430713 0.305995 O\n0.986098 0.002357 0.279086 O\n0.331876 0.109711 0.516699 O\n0.854936 0.911675 0.000863 O\n0.919309 0.727769 0.745909 O\n0.661104 0.930713 0.194005 O\n0.549422 0.778036 0.770358 O\n0.080691 0.272231 0.254091 O\n0.368323 0.916594 0.271168 O\n0.368324 0.583406 0.771168 O\n0.145065 0.088326 0.999137 O\n0.919309 0.772231 0.245909 O\n0.013902 0.502357 0.220914 O\n0.013902 -0.002357 0.720915 O\n0.854936 0.588326 0.500863 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P-Rb",
"density": 4.220534555357391,
"density_atomic": 0.0643640113468252,
"volume": 683.6118364796467,
"volume_molar": 9.356378873823944,
"formula_full": "Rb4 Lu4 P8 O28",
"formula_reduced": "RbLuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2967210227272727,
"spacegroup": 14
},
{
"id": "jvasp-95208",
"created_at": "2022-09-04T14:35:56.680945Z",
"updated_at": "2022-09-04T14:35:56.680954Z",
"structure_string": "Na8 Cu4 H16 O16\n1.0\n6.709794 0.000000 0.000000\n0.000000 6.672857 0.000000\n0.000000 0.000000 9.018354\nNa Cu H O\n8 4 16 16\ndirect\n0.998186 0.795000 0.748265 Na\n0.001813 0.205001 0.248265 Na\n0.501813 0.295000 0.248265 Na\n0.498187 0.705001 0.748265 Na\n0.758003 0.494325 0.498184 Na\n0.241996 0.505676 0.998184 Na\n0.741996 0.994325 0.998184 Na\n0.258004 0.005676 0.498184 Na\n0.267880 0.006983 0.998741 Cu\n0.732120 0.993018 0.498741 Cu\n0.232120 0.506983 0.498741 Cu\n0.767879 0.493017 0.998741 Cu\n0.498953 0.260506 0.902359 H\n0.501046 0.739495 0.402359 H\n0.001047 0.760506 0.402359 H\n-0.001047 0.239494 0.902359 H\n0.488187 0.289320 0.599874 H\n0.511813 0.710681 0.099874 H\n0.988186 0.210681 0.599874 H\n0.011813 0.789320 0.099874 H\n0.768581 0.664272 0.238801 H\n0.268581 0.835729 0.238801 H\n0.731418 0.164272 0.738801 H\n0.590762 0.957658 0.254723 H\n0.409237 0.042343 0.754723 H\n0.909237 0.457657 0.754723 H\n0.090763 0.542343 0.254723 H\n0.231419 0.335729 0.738801 H\n0.032295 0.720329 0.503896 O\n0.967705 0.279671 0.003896 O\n0.052277 0.807874 0.996738 O\n0.947723 0.192127 0.496738 O\n0.447723 0.307873 0.496738 O\n0.552276 0.692127 0.996738 O\n0.294500 0.979553 0.221710 O\n0.265645 0.022485 0.774907 O\n0.205500 0.479553 0.721709 O\n0.794500 0.520447 0.221710 O\n0.734354 0.977515 0.274907 O\n0.234355 0.522485 0.274907 O\n0.765645 0.477515 0.774907 O\n0.532295 0.779672 0.503896 O\n0.705499 0.020447 0.721709 O\n0.467705 0.220329 0.003896 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-Na-O",
"density": 2.9207438011911386,
"density_atomic": 0.10896935814071979,
"volume": 403.7832354961632,
"volume_molar": 5.526453365195733,
"formula_full": "Na8 Cu4 H16 O16",
"formula_reduced": "Na2Cu(HO)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 1.882481131818181,
"spacegroup": 33
},
{
"id": "jvasp-103762",
"created_at": "2022-09-04T14:36:58.417108Z",
"updated_at": "2022-09-04T14:36:58.417124Z",
"structure_string": "H16 C24 O4\n1.0\n7.547333 -0.000000 0.000000\n0.000000 5.450407 0.000000\n0.000000 0.000000 9.906295\nH C O\n16 24 4\ndirect\n0.843523 0.393687 0.040042 H\n0.654402 0.709630 0.809660 H\n0.656476 0.893687 0.040042 H\n0.843523 0.606313 0.540042 H\n0.345598 0.709630 0.690339 H\n0.343523 0.893687 0.459957 H\n0.154402 0.790371 0.190340 H\n0.156476 0.606313 0.959957 H\n0.845597 0.790371 0.309660 H\n0.343523 0.106313 0.959957 H\n0.154402 0.209629 0.690339 H\n0.156476 0.393687 0.459957 H\n0.654402 0.290371 0.309660 H\n0.656476 0.106313 0.540042 H\n0.845597 0.209629 0.809660 H\n0.345598 0.290371 0.190340 H\n0.911700 0.221152 0.021309 C\n0.502621 0.396605 0.627943 C\n0.585886 0.381373 0.392385 C\n0.588299 0.278848 0.521308 C\n0.002621 0.103396 0.372057 C\n0.497379 0.396605 0.872056 C\n0.088299 0.221152 0.478691 C\n0.414114 0.381373 0.107614 C\n0.411701 0.278848 0.978691 C\n0.914114 0.118627 0.892385 C\n0.085886 0.118627 0.607614 C\n0.997379 0.103396 0.127943 C\n0.411701 0.721152 0.478691 C\n0.585886 0.618627 0.892385 C\n0.502621 0.603396 0.127943 C\n0.911700 0.778849 0.521308 C\n0.914114 0.881373 0.392385 C\n0.997379 0.896605 0.627943 C\n0.414114 0.618627 0.607614 C\n0.497379 0.603396 0.372057 C\n0.088299 0.778849 0.978691 C\n0.085886 0.881373 0.107614 C\n0.002621 0.896605 0.872056 C\n0.588299 0.721152 0.021309 C\n0.000000 0.230251 0.250000 O\n0.000000 0.769750 0.750000 O\n0.500000 0.730251 0.250000 O\n0.500000 0.269750 0.750000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.501112136010515,
"density_atomic": 0.10797394614664564,
"volume": 407.5057138343454,
"volume_molar": 5.577401748215244,
"formula_full": "H16 C24 O4",
"formula_reduced": "H4C6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.370340318181819,
"spacegroup": 60
},
{
"id": "jvasp-21025",
"created_at": "2022-09-04T14:38:17.984316Z",
"updated_at": "2022-09-04T14:38:17.984333Z",
"structure_string": "Na10 Al6 F28\n1.0\n7.024663 -0.000000 0.000000\n-0.000000 7.024663 0.000000\n-0.000000 -0.000000 10.460269\nNa Al F\n10 6 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.279645 0.779645 0.250000 Na\n0.220355 0.279645 0.250000 Na\n0.779645 0.720355 0.250000 Na\n0.720355 0.220355 0.250000 Na\n0.279645 0.779645 0.750000 Na\n0.220355 0.279645 0.750000 Na\n0.779645 0.720355 0.750000 Na\n0.720355 0.220355 0.750000 Na\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.459186 0.180880 0.121080 F\n0.926817 0.752104 0.000000 F\n0.426817 0.747895 0.500000 F\n0.573183 0.252105 0.500000 F\n0.247895 0.926817 0.000000 F\n0.752104 0.073183 0.000000 F\n0.073183 0.247895 0.000000 F\n0.500000 0.500000 0.673436 F\n0.000000 0.000000 0.826564 F\n0.500000 0.500000 0.326564 F\n0.000000 0.000000 0.173436 F\n0.180880 0.540814 0.121080 F\n0.540814 0.819119 0.121080 F\n0.459186 0.180880 0.878920 F\n0.319119 0.040814 0.378920 F\n0.819119 0.459186 0.121080 F\n0.040814 0.680880 0.378920 F\n0.959186 0.319119 0.378920 F\n0.819119 0.459186 0.878920 F\n0.540814 0.819119 0.878920 F\n0.747895 0.573183 0.500000 F\n0.319119 0.040814 0.621080 F\n0.680880 0.959186 0.621080 F\n0.180880 0.540814 0.878920 F\n0.959186 0.319119 0.621080 F\n0.040814 0.680880 0.621080 F\n0.680880 0.959186 0.378920 F\n0.252105 0.426817 0.500000 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na",
"density": 2.971707405700281,
"density_atomic": 0.0852430214082675,
"volume": 516.1712862014127,
"volume_molar": 7.0646730494889844,
"formula_full": "Na10 Al6 F28",
"formula_reduced": "Na5Al3F14",
"formula_anonymous": "A3B5C14",
"energy_above_hull": 0.3173127272727273,
"spacegroup": 128
},
{
"id": "jvasp-101797",
"created_at": "2022-09-04T14:37:05.991598Z",
"updated_at": "2022-09-04T14:37:05.991623Z",
"structure_string": "H16 C24 O4\n1.0\n3.803022 0.044288 0.009771\n1.635938 8.376629 0.705293\n-0.053831 0.124021 12.494047\nH C O\n16 24 4\ndirect\n0.019350 0.992500 0.955028 H\n0.346789 0.414141 0.755517 H\n0.846785 0.414142 0.255517 H\n0.262156 0.705361 0.013500 H\n-0.019093 0.232670 0.413495 H\n0.480904 0.232670 0.913495 H\n0.065502 0.941468 0.155524 H\n0.565505 0.941467 0.655524 H\n0.762158 0.705361 0.513500 H\n0.470214 0.062795 0.085625 H\n0.308337 0.654332 0.214001 H\n0.808337 0.654331 0.714001 H\n0.357495 0.584010 0.583387 H\n0.857492 0.584010 0.083387 H\n0.519350 0.992500 0.455028 H\n0.970216 0.062796 0.585625 H\n0.659509 0.229033 0.180697 C\n0.159512 0.229033 0.680697 C\n0.195532 0.917450 0.903156 C\n0.695532 0.917450 0.403156 C\n0.769991 0.470622 0.083845 C\n0.831635 0.756445 0.435513 C\n0.331634 0.756445 0.935513 C\n0.765424 0.375715 0.180350 C\n0.265426 0.375714 0.680350 C\n0.051581 0.661996 0.366531 C\n0.269994 0.470621 0.583844 C\n0.551581 0.661996 0.866531 C\n0.132142 0.729380 0.265871 C\n0.668154 0.417785 0.988316 C\n0.776079 0.984834 0.302493 C\n0.276080 0.984834 0.802493 C\n0.057695 0.176192 0.585168 C\n0.557692 0.176192 0.085169 C\n0.632142 0.729380 0.765871 C\n0.062257 0.271099 0.488662 C\n0.562255 0.271099 0.988662 C\n0.996030 0.890386 0.233512 C\n0.496032 0.890386 0.733512 C\n0.168156 0.417784 0.488316 C\n0.694001 0.499381 0.887861 O\n0.633630 0.147448 0.281156 O\n0.133633 0.147448 0.781155 O\n0.194003 0.499381 0.387860 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5416764712392586,
"density_atomic": 0.11089171041114836,
"volume": 396.78349118128955,
"volume_molar": 5.430650079858964,
"formula_full": "H16 C24 O4",
"formula_reduced": "H4C6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.37080940909091,
"spacegroup": 2
},
{
"id": "jvasp-98331",
"created_at": "2022-09-04T14:35:54.656425Z",
"updated_at": "2022-09-04T14:35:54.656444Z",
"structure_string": "Cu4 H16 Se4 O20\n1.0\n6.628037 0.000000 0.000000\n0.000000 9.157530 0.000000\n0.000000 0.000000 7.388302\nCu H Se O\n4 16 4 20\ndirect\n0.973061 0.349299 0.708741 Cu\n0.526940 0.650701 0.208741 Cu\n0.473061 0.150701 0.291259 Cu\n0.026940 0.849299 0.791259 Cu\n0.315811 0.071607 0.902631 H\n0.184189 0.928393 0.402631 H\n0.815812 0.428393 0.097369 H\n0.684189 0.571607 0.597369 H\n0.258206 0.098384 0.701674 H\n0.241795 0.901616 0.201675 H\n0.758206 0.401616 0.298325 H\n0.741795 0.598384 0.798325 H\n0.366845 0.305524 0.568066 H\n0.633156 0.805524 0.931934 H\n0.866845 0.194476 0.431934 H\n0.942236 0.792300 0.129904 H\n0.557765 0.207700 0.629904 H\n0.442235 0.707700 0.870095 H\n0.057765 0.292300 0.370096 H\n0.133156 0.694476 0.068066 H\n0.730143 0.888506 0.460516 Se\n0.769858 0.111494 0.960516 Se\n0.230143 0.611494 0.539484 Se\n0.269857 0.388506 0.039484 Se\n0.698790 0.432966 0.182149 O\n0.801211 0.567034 0.682149 O\n0.066800 0.793044 0.050057 O\n0.433200 0.206956 0.550057 O\n0.566800 0.706956 0.949942 O\n0.933201 0.293044 0.449942 O\n0.733620 0.060709 0.355743 O\n0.766381 0.939291 0.855743 O\n0.301210 0.932966 0.317851 O\n0.233620 0.439291 0.644256 O\n0.756769 0.777105 0.270005 O\n0.743232 0.222895 0.770005 O\n0.256769 0.722895 0.729994 O\n0.243231 0.277105 0.229994 O\n0.979653 0.889940 0.533954 O\n0.520348 0.110060 0.033954 O\n0.479652 0.610060 0.466045 O\n0.020348 0.389940 0.966045 O\n0.266381 0.560709 0.144256 O\n0.198790 0.067034 0.817851 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se",
"density": 3.3553360737658715,
"density_atomic": 0.0981171134811159,
"volume": 448.4436857028866,
"volume_molar": 6.137706814172689,
"formula_full": "Cu4 H16 Se4 O20",
"formula_reduced": "CuH4SeO5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.482748301515151,
"spacegroup": 19
}
]
}