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{
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"results": [
{
"id": "jvasp-107872",
"created_at": "2022-09-04T14:37:49.644308Z",
"updated_at": "2022-09-04T14:37:49.644327Z",
"structure_string": "Rb2 Li1 Ce1 Br6\n1.0\n6.797906 -0.000000 3.924773\n2.265969 6.409127 3.924773\n-0.000000 -0.000000 7.849545\nRb Li Ce Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740951 0.259050 0.259049 Br\n0.259050 0.259050 0.740951 Br\n0.259050 0.740951 0.740950 Br\n0.259050 0.740951 0.259049 Br\n0.740951 0.259050 0.740950 Br\n0.740951 0.740951 0.259049 Br\n",
"nsites": 10,
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"volume": 341.9940229387726,
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"formula_full": "Rb2 Li1 Ce1 Br6",
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{
"id": "jvasp-39067",
"created_at": "2022-09-04T14:37:55.162965Z",
"updated_at": "2022-09-04T14:37:55.162982Z",
"structure_string": "Sm1 Er1 Hg2\n1.0\n0.000000 3.716578 3.716578\n3.716578 -0.000000 3.716578\n3.716578 3.716578 -0.000000\nSm Er Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 11.62510303145672,
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"volume": 102.67382726013108,
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{
"id": "jvasp-40351",
"created_at": "2022-09-04T14:37:49.201984Z",
"updated_at": "2022-09-04T14:37:49.202005Z",
"structure_string": "Li1 Zn2 Ni1\n1.0\n0.000000 2.934479 2.934479\n2.934479 -0.000000 2.934479\n2.934479 2.934479 -0.000000\nLi Zn Ni\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.499999 0.499999 0.499999 Zn\n0.000000 0.000000 0.000000 Zn\n0.750001 0.750001 0.750001 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.454809401189656,
"density_atomic": 0.07914745924482199,
"volume": 50.53857746244317,
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"formula_full": "Li1 Zn2 Ni1",
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},
{
"id": "jvasp-38258",
"created_at": "2022-09-04T14:37:54.244048Z",
"updated_at": "2022-09-04T14:37:54.244074Z",
"structure_string": "Rb3 Ag1\n1.0\n5.915201 0.000000 -0.000000\n0.000000 5.915201 0.000000\n-0.000000 0.000000 5.915201\nRb Ag\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
"Rb",
"Ag"
],
"chemical_system": "Ag-Rb",
"density": 2.922576519894696,
"density_atomic": 0.01932642258222606,
"volume": 206.97053388859882,
"volume_molar": 31.160142206237307,
"formula_full": "Rb3 Ag1",
"formula_reduced": "Rb3Ag",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-36961",
"created_at": "2022-09-04T14:38:02.575399Z",
"updated_at": "2022-09-04T14:38:02.575422Z",
"structure_string": "K2 Ca2 Br6\n1.0\n0.000000 4.237788 0.002229\n10.722316 0.000000 0.000000\n0.000000 -2.114511 -6.971722\nK Ca Br\n2 2 6\ndirect\n0.747914 0.750000 0.495575 K\n0.252087 0.250000 0.504424 K\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.636360 0.443633 0.272787 Br\n0.363641 0.943633 0.727212 Br\n0.636360 0.056367 0.272787 Br\n0.363641 0.556367 0.727212 Br\n0.071128 0.750000 0.141995 Br\n0.928873 0.250000 0.858005 Br\n",
"nsites": 10,
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"elements": [
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"Ca",
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],
"chemical_system": "Br-Ca-K",
"density": 3.343636645958975,
"density_atomic": 0.03157194939296574,
"volume": 316.73685636364314,
"volume_molar": 19.074339329017608,
"formula_full": "K2 Ca2 Br6",
"formula_reduced": "KCaBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-55943",
"created_at": "2022-09-04T14:38:08.082366Z",
"updated_at": "2022-09-04T14:38:08.082379Z",
"structure_string": "Rb4 Cd4 Br12\n1.0\n4.243091 0.000000 0.000000\n0.000000 9.431519 0.000000\n0.000000 0.000000 15.661753\nRb Cd Br\n4 4 12\ndirect\n0.750000 0.572585 0.826779 Rb\n0.250000 0.427415 0.173220 Rb\n0.750000 0.072585 0.673220 Rb\n0.250000 0.927415 0.326779 Rb\n0.750000 0.834753 0.057617 Cd\n0.250000 0.165247 0.942382 Cd\n0.750000 0.334753 0.442382 Cd\n0.250000 0.665247 0.557617 Cd\n0.250000 0.028450 0.103381 Br\n0.750000 0.971550 0.896619 Br\n0.250000 0.666127 0.995351 Br\n0.750000 0.333873 0.004649 Br\n0.250000 0.166127 0.504649 Br\n0.250000 0.288372 0.788028 Br\n0.250000 0.788372 0.711972 Br\n0.750000 0.211628 0.288028 Br\n0.750000 0.471550 0.603381 Br\n0.750000 0.711628 0.211972 Br\n0.750000 0.833873 0.495351 Br\n0.250000 0.528450 0.396619 Br\n",
"nsites": 20,
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"elements": [
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"Cd",
"Br"
],
"chemical_system": "Br-Cd-Rb",
"density": 4.637382417301257,
"density_atomic": 0.03190991410764142,
"volume": 626.7644573574903,
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"formula_full": "Rb4 Cd4 Br12",
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"spacegroup": 62
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{
"id": "jvasp-40281",
"created_at": "2022-09-04T14:37:47.373263Z",
"updated_at": "2022-09-04T14:37:47.373283Z",
"structure_string": "Sr1 Mg1 Tl2\n1.0\n-0.000000 3.849278 3.849278\n3.849278 -0.000000 3.849278\n3.849278 3.849278 0.000000\nSr Mg Tl\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Sr\n0.250001 0.250001 0.250001 Mg\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Sr-Tl",
"density": 7.579871455851567,
"density_atomic": 0.03506647917163934,
"volume": 114.06905097090767,
"volume_molar": 17.173497032660517,
"formula_full": "Sr1 Mg1 Tl2",
"formula_reduced": "SrMgTl2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-54480",
"created_at": "2022-09-04T14:37:49.349106Z",
"updated_at": "2022-09-04T14:37:49.349125Z",
"structure_string": "Rb4 Bi4 F16\n1.0\n7.339501 0.000011 4.237484\n2.446554 6.919725 4.237409\n0.000045 -0.000061 8.474888\nRb Bi F\n4 4 16\ndirect\n0.000006 0.499986 0.000005 Rb\n0.000006 0.000003 0.000004 Rb\n0.499986 0.000005 0.000002 Rb\n0.000002 0.000005 0.499988 Rb\n0.500000 0.499999 0.000001 Bi\n0.000000 0.499999 0.500001 Bi\n0.500000 0.500000 0.500001 Bi\n0.500000 0.000001 0.499999 Bi\n0.160726 0.589274 0.589275 F\n0.625000 0.624999 0.625001 F\n0.410729 0.839269 0.410729 F\n0.874999 0.874998 0.875002 F\n0.160724 0.160726 0.589275 F\n0.589274 0.160725 0.160725 F\n0.124997 0.125003 0.125000 F\n0.589273 0.589273 0.160728 F\n0.160725 0.589273 0.160727 F\n0.410729 0.839270 0.839272 F\n0.839271 0.839270 0.410730 F\n0.589272 0.160728 0.589273 F\n0.839271 0.410728 0.410728 F\n0.839272 0.410729 0.839272 F\n0.410727 0.410730 0.839269 F\n0.374998 0.374999 0.375000 F\n",
"nsites": 24,
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"elements": [
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"Bi",
"F"
],
"chemical_system": "Bi-F-Rb",
"density": 5.716629396194621,
"density_atomic": 0.0557599262053954,
"volume": 430.41663849400373,
"volume_molar": 10.80012326023719,
"formula_full": "Rb4 Bi4 F16",
"formula_reduced": "RbBiF4",
"formula_anonymous": "ABC4",
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"spacegroup": 227
},
{
"id": "jvasp-110273",
"created_at": "2022-09-04T14:37:54.984424Z",
"updated_at": "2022-09-04T14:37:54.984444Z",
"structure_string": "Cd3 P1 I3\n1.0\n4.482305 -0.000000 0.000000\n0.000000 7.369227 0.104456\n0.000000 -0.024778 7.712036\nCd P I\n3 1 3\ndirect\n-0.000000 0.467243 0.695713 Cd\n0.499999 0.503078 0.114198 Cd\n0.499999 0.040150 0.860317 Cd\n0.499999 0.377458 0.815110 P\n-0.000000 0.875586 0.662288 I\n0.499999 0.876997 0.196645 I\n-0.000000 0.351491 0.322397 I\n",
"nsites": 7,
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"elements": [
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"P",
"I"
],
"chemical_system": "Cd-I-P",
"density": 4.881715436376154,
"density_atomic": 0.02747804777088716,
"volume": 254.74881106424382,
"volume_molar": 21.91618855245031,
"formula_full": "Cd3 P1 I3",
"formula_reduced": "Cd3PI3",
"formula_anonymous": "AB3C3",
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"spacegroup": 6
},
{
"id": "jvasp-37625",
"created_at": "2022-09-04T14:37:54.327740Z",
"updated_at": "2022-09-04T14:37:54.327760Z",
"structure_string": "Sr1 Tl1 Hg2\n1.0\n0.000000 3.833256 3.833256\n3.833256 0.000000 3.833256\n3.833256 3.833256 0.000000\nSr Tl Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.035508025515431044,
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"formula_full": "Sr1 Tl1 Hg2",
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},
{
"id": "jvasp-14104",
"created_at": "2022-09-04T14:37:29.323192Z",
"updated_at": "2022-09-04T14:37:29.323205Z",
"structure_string": "K4 In4 Br16\n1.0\n7.894724 0.000000 0.000000\n0.000000 10.357366 0.000000\n0.000000 0.000000 10.275942\nK In Br\n4 4 16\ndirect\n0.823154 0.250000 0.250000 K\n0.676845 0.250000 0.750000 K\n0.176845 0.750000 0.750000 K\n0.323155 0.750000 0.250000 K\n0.250000 0.321145 0.500000 In\n0.250000 0.178855 0.000000 In\n0.750000 0.678855 0.500000 In\n0.750000 0.821145 0.000000 In\n0.993881 0.178233 0.545163 Br\n0.993881 0.321767 0.954837 Br\n0.493881 0.678233 0.954837 Br\n0.493881 0.821767 0.545163 Br\n0.006119 0.821767 0.454837 Br\n0.006119 0.678233 0.045163 Br\n0.151907 0.044331 0.192991 Br\n0.848092 0.955669 0.807009 Br\n0.348093 0.455669 0.692991 Br\n0.348093 0.044331 0.807009 Br\n0.506118 0.178233 0.454837 Br\n0.848092 0.544332 0.692991 Br\n0.651907 0.544332 0.307009 Br\n0.651907 0.955669 0.192991 Br\n0.151907 0.455669 0.307009 Br\n0.506118 0.321767 0.045163 Br\n",
"nsites": 24,
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"elements": [
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],
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"volume": 840.2488354727834,
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"formula_full": "K4 In4 Br16",
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"spacegroup": 52
},
{
"id": "jvasp-100902",
"created_at": "2022-09-04T14:37:08.290462Z",
"updated_at": "2022-09-04T14:37:08.290482Z",
"structure_string": "K2 Tl1 Au1 Cl6\n1.0\n6.460601 0.000000 3.730030\n2.153534 6.091113 3.730030\n0.000000 0.000000 7.460060\nK Tl Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742947 0.257052 0.257053 Cl\n0.257052 0.257052 0.742948 Cl\n0.257052 0.742947 0.742948 Cl\n0.257052 0.742947 0.257053 Cl\n0.742947 0.257052 0.742948 Cl\n0.742947 0.742947 0.257053 Cl\n",
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"volume": 293.5701516473353,
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"formula_full": "K2 Tl1 Au1 Cl6",
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}