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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1252",
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"results": [
{
"id": "jvasp-66113",
"created_at": "2022-09-04T14:36:07.154789Z",
"updated_at": "2022-09-04T14:36:07.154819Z",
"structure_string": "Ba4 Be1 Tc1\n1.0\n-0.000000 4.770963 4.770963\n4.770963 -0.000000 4.770963\n4.770963 4.770963 0.000000\nBa Be Tc\n4 1 1\ndirect\n0.123552 0.625482 0.625482 Ba\n0.625482 0.625482 0.625482 Ba\n0.625482 0.123552 0.625482 Ba\n0.625482 0.625482 0.123552 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Tc\n",
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{
"id": "jvasp-44433",
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"updated_at": "2022-09-04T14:38:10.484756Z",
"structure_string": "Li10 W2 N2 O8\n1.0\n4.595018 2.455129 0.000000\n-4.595018 2.455129 0.000000\n0.000000 0.000000 9.626159\nLi W N O\n10 2 2 8\ndirect\n0.234708 0.800034 0.995572 Li\n0.199967 0.765292 0.495572 Li\n0.438163 0.823535 0.743201 Li\n0.176465 0.561837 0.243201 Li\n0.427176 0.427176 0.472946 Li\n0.572824 0.572824 0.972946 Li\n0.823535 0.438163 0.743201 Li\n0.561837 0.176465 0.243201 Li\n0.800034 0.234708 0.995572 Li\n0.765292 0.199967 0.495572 Li\n0.182590 0.182590 0.751036 W\n0.817410 0.817410 0.251036 W\n0.178533 0.178533 0.267556 N\n0.821467 0.821467 0.767556 N\n0.541908 0.837938 0.379622 O\n0.162062 0.458092 0.879622 O\n0.578772 0.871840 0.111071 O\n0.128160 0.421228 0.611071 O\n0.871840 0.578772 0.111071 O\n0.421228 0.128160 0.611071 O\n0.837938 0.541908 0.379622 O\n0.458092 0.162062 0.879622 O\n",
"nsites": 22,
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"elements": [
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"O"
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"density_atomic": 0.101292693821155,
"volume": 217.19236768294238,
"volume_molar": 5.945286409928882,
"formula_full": "Li10 W2 N2 O8",
"formula_reduced": "Li5WNO4",
"formula_anonymous": "ABC4D5",
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},
{
"id": "jvasp-104016",
"created_at": "2022-09-04T14:36:59.112224Z",
"updated_at": "2022-09-04T14:36:59.112240Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973967 -0.064699 -0.191753\n-0.919159 4.233797 -0.089296\n-0.186036 0.059752 12.961570\nH Pb C O\n12 1 8 4\ndirect\n0.492284 0.231820 0.543036 H\n0.056319 0.139378 0.575433 H\n0.027195 0.157686 0.161534 H\n0.598678 0.089511 0.199154 H\n0.402528 0.713297 0.451408 H\n0.254662 0.190097 0.351757 H\n0.172713 0.680450 0.260357 H\n0.746294 0.612761 0.298806 H\n0.944668 0.663564 0.075152 H\n0.508643 0.570821 0.107498 H\n0.974049 0.645310 0.489054 H\n0.828275 0.122506 0.390229 H\n0.000634 0.901373 0.825279 Pb\n0.379820 0.538101 0.658254 C\n0.273583 0.335934 0.560404 C\n0.177276 0.525078 0.468179 C\n0.051553 0.311825 0.371979 C\n0.949460 0.491091 0.278597 C\n0.823868 0.277817 0.182393 C\n0.727498 0.466894 0.090156 C\n0.621571 0.264680 0.992306 C\n0.228780 0.448111 0.741760 O\n0.609942 0.794077 0.656258 O\n0.772936 0.354628 0.908852 O\n0.391425 0.008706 -0.005742 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.11510826267464452,
"volume": 217.18684149254278,
"volume_molar": 5.231718922751605,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 2
},
{
"id": "jvasp-104017",
"created_at": "2022-09-04T14:37:16.012368Z",
"updated_at": "2022-09-04T14:37:16.012386Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973777 -0.075285 -0.191299\n-0.907342 4.236377 -0.083682\n-0.186372 0.042976 12.961316\nH Pb C O\n12 1 8 4\ndirect\n0.498668 0.236453 0.542486 H\n0.062634 0.143524 0.574849 H\n0.033088 0.161987 0.160957 H\n0.604612 0.093873 0.198632 H\n0.408442 0.717720 0.450868 H\n0.260902 0.194501 0.351189 H\n0.178744 0.684750 0.259778 H\n0.752395 0.617107 0.298290 H\n0.950532 0.667888 0.074594 H\n0.514580 0.575240 0.107022 H\n-0.020076 0.649448 0.488509 H\n0.834514 0.126741 0.389674 H\n0.006533 0.905760 0.824752 Pb\n0.385573 0.542420 0.657712 C\n0.279737 0.340263 0.559847 C\n0.183287 0.529374 0.467629 C\n0.057710 0.316138 0.371419 C\n0.955519 0.495403 0.278048 C\n0.829810 0.282148 0.181851 C\n0.733365 0.471265 0.089633 C\n0.627204 0.269076 0.991786 C\n0.234098 0.452420 0.741150 O\n0.615710 0.798404 0.655784 O\n0.778331 0.359028 0.908287 O\n0.397079 0.013107 -0.006219 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.11511169542842009,
"volume": 217.18036474882564,
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"formula_full": "H12 Pb1 C8 O4",
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"formula_anonymous": "AB4C8D12",
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{
"id": "jvasp-38398",
"created_at": "2022-09-04T14:38:06.619092Z",
"updated_at": "2022-09-04T14:38:06.619113Z",
"structure_string": "Li2 Tm6\n1.0\n0.000000 6.823001 0.001064\n5.386589 0.000000 0.000000\n0.000000 -3.411222 -5.909443\nLi Tm\n2 6\ndirect\n0.333332 0.250000 0.666655 Li\n0.666668 0.750000 0.333345 Li\n0.167892 0.750000 0.335800 Tm\n0.167902 0.750000 0.832129 Tm\n0.664220 0.750000 0.832140 Tm\n0.832109 0.250000 0.664200 Tm\n0.832099 0.250000 0.167871 Tm\n0.335780 0.250000 0.167860 Tm\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Li-Tm",
"density": 7.856494602242627,
"density_atomic": 0.03683776391834631,
"volume": 217.1684475130631,
"volume_molar": 16.347736994429226,
"formula_full": "Li2 Tm6",
"formula_reduced": "LiTm3",
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"spacegroup": 194
},
{
"id": "jvasp-46255",
"created_at": "2022-09-04T14:38:05.353549Z",
"updated_at": "2022-09-04T14:38:05.353570Z",
"structure_string": "Li6 Cr2 Cl2 O8\n1.0\n6.732671 0.000000 0.000000\n0.000000 6.732671 -0.000000\n0.000000 -0.000000 4.790677\nLi Cr Cl O\n6 2 2 8\ndirect\n0.500000 0.000000 0.156735 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.000000 0.500000 0.843265 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.321640 Cl\n0.500000 0.000000 0.678360 Cl\n0.196562 0.000000 0.210698 O\n0.803438 0.000000 0.210698 O\n0.000000 0.196562 0.789303 O\n0.500000 0.303438 0.210698 O\n0.303438 0.500000 0.789303 O\n0.696562 0.500000 0.789303 O\n0.500000 0.696562 0.210698 O\n0.000000 0.803438 0.789303 O\n",
"nsites": 18,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Cr-Li-O",
"density": 2.6346098709099235,
"density_atomic": 0.08288974988758407,
"volume": 217.15592126181807,
"volume_molar": 7.265241803923029,
"formula_full": "Li6 Cr2 Cl2 O8",
"formula_reduced": "Li3CrClO4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 129
},
{
"id": "jvasp-23526",
"created_at": "2022-09-04T14:37:38.463436Z",
"updated_at": "2022-09-04T14:37:38.463468Z",
"structure_string": "Y4 Si4 Ru4\n1.0\n4.341200 -0.000000 0.000000\n0.000000 7.003505 0.000000\n0.000000 0.000000 7.142420\nY Si Ru\n4 4 4\ndirect\n0.750000 0.013548 0.186755 Y\n0.250000 0.486451 0.686755 Y\n0.750000 0.513548 0.313245 Y\n0.250000 0.986451 0.813245 Y\n0.250000 0.304171 0.105486 Si\n0.250000 0.804171 0.394515 Si\n0.750000 0.695828 0.894515 Si\n0.750000 0.195829 0.605486 Si\n0.250000 0.654401 0.067386 Ru\n0.250000 0.154401 0.432615 Ru\n0.750000 0.845598 0.567386 Ru\n0.750000 0.345599 0.932615 Ru\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.669866833850042,
"density_atomic": 0.055259967350171815,
"volume": 217.1553943193325,
"volume_molar": 10.897836261536039,
"formula_full": "Y4 Si4 Ru4",
"formula_reduced": "YSiRu",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-66677",
"created_at": "2022-09-04T14:35:48.170796Z",
"updated_at": "2022-09-04T14:35:48.170824Z",
"structure_string": "Ba4 Ge1 Rh1\n1.0\n0.000000 4.770668 4.770668\n4.770668 0.000000 4.770668\n4.770668 4.770668 -0.000000\nBa Ge Rh\n4 1 1\ndirect\n0.124910 0.625031 0.625031 Ba\n0.625031 0.625031 0.625031 Ba\n0.625031 0.124910 0.625031 Ba\n0.625031 0.625031 0.124910 Ba\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Rh\n",
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"elements": [
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],
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"density": 5.542832559411315,
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"volume": 217.15387239472702,
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"formula_full": "Ba4 Ge1 Rh1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-48293",
"created_at": "2022-09-04T14:36:15.770647Z",
"updated_at": "2022-09-04T14:36:15.770673Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.189895 0.000043 -0.000355\n-2.594975 -4.494699 0.000272\n-0.005392 0.003632 -9.308958\nLi Fe Si O\n2 2 2 8\ndirect\n0.999895 0.999902 0.210551 Li\n0.000124 0.999940 0.710542 Li\n0.333196 0.666619 0.132441 Fe\n0.666718 0.333324 0.632440 Fe\n0.333447 0.666709 0.762493 Si\n0.666602 0.333370 0.262493 Si\n0.627681 0.655984 0.702630 O\n0.028637 0.372342 0.702403 O\n0.333390 0.667210 0.936701 O\n0.655953 0.028390 0.202626 O\n0.344000 0.971354 0.702196 O\n0.666716 0.333944 0.436701 O\n0.971344 0.627446 0.202354 O\n0.372317 0.343773 0.202249 O\n",
"nsites": 14,
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"elements": [
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"density": 2.368567008843596,
"density_atomic": 0.06447180717247214,
"volume": 217.14917905973715,
"volume_molar": 9.34073515868701,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 173
},
{
"id": "jvasp-112231",
"created_at": "2022-09-04T14:38:47.135234Z",
"updated_at": "2022-09-04T14:38:47.135262Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973550 -0.082197 -0.188020\n-0.897760 4.237805 -0.082016\n-0.193053 0.036372 12.959467\nH Pb C O\n12 1 8 4\ndirect\n0.489076 0.236134 0.543409 H\n0.053121 0.143475 0.575839 H\n0.022995 0.161652 0.161910 H\n0.594626 0.093718 0.199687 H\n0.398927 0.717475 0.451774 H\n0.250998 0.194189 0.352134 H\n0.168771 0.684486 0.260707 H\n0.742505 0.617041 0.299314 H\n0.940262 0.667724 0.075600 H\n0.504335 0.575033 0.108061 H\n0.970540 0.649616 0.489533 H\n0.824731 0.126757 0.390740 H\n0.996677 0.905554 0.825733 Pb\n0.376176 0.542226 0.658680 C\n0.270223 0.340116 0.560811 C\n0.173746 0.529305 0.468598 C\n0.047917 0.316011 0.372414 C\n0.945592 0.495228 0.279034 C\n0.819765 0.281920 0.182855 C\n0.723191 0.471072 0.090645 C\n0.617184 0.268915 0.992786 C\n0.224853 0.452269 0.742169 O\n0.606296 0.798141 0.656709 O\n0.768533 0.358802 0.909296 O\n0.387007 0.013042 -0.005233 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 2.9013262017270884,
"density_atomic": 0.11513696548836075,
"volume": 217.13269838197414,
"volume_molar": 5.23041469301949,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 2
},
{
"id": "jvasp-117041",
"created_at": "2022-09-04T14:38:49.430805Z",
"updated_at": "2022-09-04T14:38:49.430836Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n5.667936 0.043637 0.281013\n-0.442435 4.680425 -0.473125\n-0.057292 0.097987 8.166608\nLi Cu O F\n1 6 1 11\ndirect\n0.939254 0.193418 0.286889 Li\n0.013921 0.987262 0.975196 Cu\n0.509898 0.489680 0.003462 Cu\n0.350910 0.978795 0.314486 Cu\n0.712778 0.638046 0.367206 Cu\n0.181705 0.496324 0.656037 Cu\n0.675649 0.001766 0.679521 Cu\n0.512585 0.691727 0.208046 O\n0.205880 0.705373 0.874919 F\n0.485299 0.286579 0.783314 F\n0.869216 0.707274 0.573131 F\n0.406787 0.783291 0.565559 F\n0.018113 0.809332 0.259064 F\n0.178801 0.280540 0.437154 F\n0.829529 0.265202 0.087961 F\n0.971280 0.207267 0.749898 F\n0.290575 0.190997 0.085877 F\n0.652219 0.208702 0.406314 F\n0.720619 0.772868 0.904718 F\n",
"nsites": 19,
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],
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"density": 4.689513042009446,
"density_atomic": 0.08750460934458841,
"volume": 217.13141904535598,
"volume_molar": 6.882084046893045,
"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
"formula_anonymous": "ABC6D11",
"energy_above_hull": 0.0,
"spacegroup": 1
},
{
"id": "jvasp-55441",
"created_at": "2022-09-04T14:38:32.906103Z",
"updated_at": "2022-09-04T14:38:32.906130Z",
"structure_string": "Na2 Mn2 Si4 O12\n1.0\n5.281831 -0.203971 1.148768\n1.378173 6.286364 0.582211\n-0.138286 0.117998 6.459385\nNa Mn Si O\n2 2 4 12\ndirect\n0.749999 0.297654 0.702346 Na\n0.249999 0.702346 0.297653 Na\n0.749999 0.906845 0.093155 Mn\n0.249999 0.093155 0.906845 Mn\n0.746463 0.794863 0.616797 Si\n0.246463 0.616797 0.794863 Si\n0.753536 0.383203 0.205137 Si\n0.253536 0.205137 0.383202 Si\n0.336594 0.040648 0.194882 O\n0.163405 0.805117 0.959352 O\n0.481347 0.348614 0.365015 O\n0.696443 0.622681 0.100161 O\n0.803555 0.899839 0.377319 O\n0.303555 0.377319 0.899839 O\n0.196443 0.100161 0.622681 O\n0.981347 0.365015 0.348614 O\n0.518651 0.651386 0.634985 O\n0.018651 0.634985 0.651386 O\n0.836594 0.194882 0.040648 O\n0.663405 0.959352 0.805117 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.5194006544125904,
"density_atomic": 0.09211111237299326,
"volume": 217.12906819551068,
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"formula_full": "Na2 Mn2 Si4 O12",
"formula_reduced": "NaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
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}
]
}