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{
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"results": [
{
"id": "jvasp-53395",
"created_at": "2022-09-04T14:38:06.494318Z",
"updated_at": "2022-09-04T14:38:06.494340Z",
"structure_string": "Na2 Er2 F8\n1.0\n6.232691 -0.000334 4.407298\n3.159544 3.815788 8.753221\n0.043199 -0.000488 6.549860\nNa Er F\n2 2 8\ndirect\n0.000014 0.999987 0.000018 Na\n0.749986 0.500015 0.999980 Na\n0.499995 0.000002 -0.000005 Er\n0.250003 0.499999 0.000005 Er\n0.143820 0.981169 0.268831 F\n0.606194 0.018814 0.231165 F\n0.374995 0.018819 0.731182 F\n0.375007 0.481173 0.268826 F\n0.143805 0.481192 0.768827 F\n0.874992 0.981196 0.768813 F\n0.875007 0.518803 0.231191 F\n0.606174 0.518839 0.731165 F\n",
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"volume": 155.07300319445625,
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{
"id": "jvasp-25587",
"created_at": "2022-09-04T14:38:28.529395Z",
"updated_at": "2022-09-04T14:38:28.529418Z",
"structure_string": "K6 Sn10 Cl6 F20\n1.0\n4.341867 -0.000000 -0.000000\n-2.170933 9.509442 0.000000\n-0.000000 -0.000000 20.755025\nK Sn Cl F\n6 10 6 20\ndirect\n0.000000 0.000000 0.000000 K\n0.441202 0.882404 0.163681 K\n0.441202 0.882404 0.336320 K\n0.558799 0.117596 0.663681 K\n0.558799 0.117596 0.836320 K\n0.000000 0.000000 0.500000 K\n0.672614 0.345227 0.501123 Sn\n0.870882 0.741763 0.648971 Sn\n0.327387 0.654773 0.001123 Sn\n0.129119 0.258237 0.351029 Sn\n0.672614 0.345227 -0.001123 Sn\n0.129119 0.258237 0.148971 Sn\n0.870882 0.741763 0.851029 Sn\n0.205008 0.410015 0.750000 Sn\n0.794993 0.589984 0.250000 Sn\n0.327387 0.654773 0.498877 Sn\n0.185809 0.371618 0.613144 Cl\n0.814192 0.628382 0.113144 Cl\n0.814192 0.628382 0.386856 Cl\n0.419400 0.838800 0.750000 Cl\n0.185809 0.371618 0.886856 Cl\n0.580601 0.161200 0.250000 Cl\n0.142375 0.284750 0.463269 F\n0.376614 0.753226 0.899436 F\n0.429112 0.858222 0.035635 F\n0.857626 0.715250 0.536731 F\n0.623387 0.246774 0.399436 F\n0.429112 0.858222 0.464365 F\n0.326828 0.653654 0.250000 F\n0.623387 0.246774 0.100564 F\n0.570889 0.141778 0.535636 F\n0.673174 0.346346 0.750000 F\n0.977083 0.954162 0.871488 F\n0.022919 0.045838 0.371488 F\n0.857626 0.715250 0.963269 F\n0.094128 0.188256 0.750000 F\n0.376614 0.753226 0.600564 F\n0.022919 0.045838 0.128512 F\n0.142375 0.284750 0.036731 F\n0.905873 0.811744 0.250000 F\n0.977083 0.954162 0.628513 F\n0.570889 0.141778 0.964365 F\n",
"nsites": 42,
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"elements": [
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"Sn",
"Cl",
"F"
],
"chemical_system": "Cl-F-K-Sn",
"density": 3.9033257428462975,
"density_atomic": 0.04901110335555338,
"volume": 856.9486733507916,
"volume_molar": 12.287298892889828,
"formula_full": "K6 Sn10 Cl6 F20",
"formula_reduced": "K3Sn5Cl3F10",
"formula_anonymous": "A3B3C5D10",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-37274",
"created_at": "2022-09-04T14:38:06.583133Z",
"updated_at": "2022-09-04T14:38:06.583156Z",
"structure_string": "Si2 Hg6\n1.0\n3.798450 -6.579107 0.000000\n3.798450 6.579107 -0.000000\n-0.000000 0.000000 3.958881\nSi Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n0.644525 0.822263 0.750000 Hg\n0.177737 0.355475 0.750000 Hg\n0.177737 0.822263 0.750000 Hg\n0.355475 0.177737 0.250000 Hg\n0.822263 0.644525 0.250000 Hg\n0.822263 0.177737 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Hg"
],
"chemical_system": "Hg-Si",
"density": 10.571684955095456,
"density_atomic": 0.040430971797156705,
"volume": 197.86811061916146,
"volume_molar": 14.894870175798012,
"formula_full": "Si2 Hg6",
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"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-108075",
"created_at": "2022-09-04T14:38:28.486943Z",
"updated_at": "2022-09-04T14:38:28.486975Z",
"structure_string": "Sr2 Al1 Ga3\n1.0\n4.373821 -0.000000 0.000000\n-2.186910 3.787840 0.000000\n-0.000000 -0.000000 9.505570\nSr Al Ga\n2 1 3\ndirect\n0.000000 0.000000 0.752234 Sr\n0.000000 0.000000 0.247766 Sr\n0.333333 0.666667 0.500000 Al\n0.333333 0.666667 -0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.666667 0.333333 -0.000000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ga-Sr",
"density": 4.337830729862883,
"density_atomic": 0.03809960337865006,
"volume": 157.48195434922113,
"volume_molar": 15.806308270848398,
"formula_full": "Sr2 Al1 Ga3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 187
},
{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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"elements": [
"K",
"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.3773140845592944,
"density_atomic": 0.030734884924370227,
"volume": 455.50845674060605,
"volume_molar": 19.59382888473072,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
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"spacegroup": 4
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{
"id": "jvasp-59143",
"created_at": "2022-09-04T14:38:11.928139Z",
"updated_at": "2022-09-04T14:38:11.928169Z",
"structure_string": "Hg8 O2 F12\n1.0\n3.930702 -6.808176 -0.000000\n3.930702 6.808176 0.000000\n-0.000000 0.000000 6.113729\nHg O F\n8 2 12\ndirect\n0.666667 0.333333 0.475669 Hg\n0.333333 0.666667 0.975669 Hg\n0.364050 0.182024 0.001069 Hg\n0.182024 0.364050 0.501069 Hg\n0.182024 0.817975 0.501069 Hg\n0.817975 0.182024 0.001069 Hg\n0.817975 0.635950 0.001069 Hg\n0.635950 0.817975 0.501069 Hg\n0.666667 0.333333 0.126222 O\n0.333333 0.666667 0.626222 O\n0.923406 0.461702 0.725340 F\n0.076593 0.538297 0.225340 F\n0.461702 0.538297 0.225340 F\n0.538297 0.076593 0.725340 F\n0.746369 0.873184 0.896594 F\n0.253631 0.126816 0.396594 F\n0.873184 0.126815 0.396594 F\n0.126815 0.873184 0.896594 F\n0.126816 0.253631 0.896594 F\n0.538297 0.461702 0.725340 F\n0.873184 0.746369 0.396594 F\n0.461702 0.923406 0.225340 F\n",
"nsites": 22,
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"elements": [
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"O",
"F"
],
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"density": 9.462827217120678,
"density_atomic": 0.06723348250704356,
"volume": 327.2179155333092,
"volume_molar": 8.957056120615357,
"formula_full": "Hg8 O2 F12",
"formula_reduced": "Hg4OF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-40505",
"created_at": "2022-09-04T14:38:06.123378Z",
"updated_at": "2022-09-04T14:38:06.123395Z",
"structure_string": "Ba2 Hg6\n1.0\n3.613616 -6.258967 0.000000\n3.613616 6.258967 0.000000\n-0.000000 -0.000000 5.410766\nBa Hg\n2 6\ndirect\n0.333333 0.666668 0.750001 Ba\n0.666668 0.333333 0.250000 Ba\n0.695259 0.847630 0.250000 Hg\n0.152371 0.847630 0.250000 Hg\n0.152371 0.304742 0.250000 Hg\n0.304742 0.152371 0.750001 Hg\n0.847630 0.152371 0.750001 Hg\n0.847630 0.695259 0.750001 Hg\n",
"nsites": 8,
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"elements": [
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"Hg"
],
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"density": 10.028757323024365,
"density_atomic": 0.03268560866462973,
"volume": 244.75603566339848,
"volume_molar": 18.424441232807073,
"formula_full": "Ba2 Hg6",
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"spacegroup": 194
},
{
"id": "jvasp-3651",
"created_at": "2022-09-04T14:38:11.196686Z",
"updated_at": "2022-09-04T14:38:11.196706Z",
"structure_string": "Br2 F6\n1.0\n4.656692 -0.077646 0.000000\n-1.512911 4.404760 0.000000\n0.000000 0.000000 6.162988\nBr F\n2 6\ndirect\n0.835829 0.164170 0.258638 Br\n0.164171 0.835829 0.758638 Br\n0.074445 0.925555 0.094222 F\n0.925555 0.074444 0.594222 F\n0.265890 0.734109 0.494224 F\n0.734109 0.265890 0.994224 F\n0.380903 0.619096 0.882917 F\n0.619096 0.380903 0.382917 F\n",
"nsites": 8,
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"elements": [
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"density": 3.6172900450955336,
"density_atomic": 0.06364924937839839,
"volume": 125.68883495293947,
"volume_molar": 9.461448200587618,
"formula_full": "Br2 F6",
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"spacegroup": 36
},
{
"id": "jvasp-109176",
"created_at": "2022-09-04T14:38:16.865526Z",
"updated_at": "2022-09-04T14:38:16.865546Z",
"structure_string": "K2 Th1 F6\n1.0\n5.533967 -0.005998 -4.698516\n-0.539057 3.951614 -6.065892\n-0.014812 0.005998 7.259520\nK Th F\n2 1 6\ndirect\n0.670311 0.670311 -0.000001 K\n0.329688 0.329688 -0.000001 K\n0.000000 0.000000 0.000000 Th\n0.792035 0.499999 0.292034 F\n0.373165 0.144143 0.229021 F\n0.084879 0.855856 0.229021 F\n0.207965 0.500000 0.707965 F\n0.915121 0.144143 0.770978 F\n0.626835 0.855856 0.770977 F\n",
"nsites": 9,
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"elements": [
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"Th",
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],
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"density": 4.439685070357057,
"density_atomic": 0.0567216997992612,
"volume": 158.66943395298645,
"volume_molar": 10.616996284160084,
"formula_full": "K2 Th1 F6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 71
},
{
"id": "jvasp-12746",
"created_at": "2022-09-04T14:38:29.315956Z",
"updated_at": "2022-09-04T14:38:29.315966Z",
"structure_string": "Rb2 Au2 Br6\n1.0\n6.621581 0.000000 3.125332\n2.543474 6.052507 3.188364\n0.098294 0.123278 8.368921\nRb Au Br\n2 2 6\ndirect\n0.268870 0.231240 0.231019 Rb\n0.731129 0.768761 0.768981 Rb\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 0.500000 Au\n0.203666 0.257147 0.816244 Br\n0.277056 0.742854 0.183756 Br\n0.796332 0.742854 0.183756 Br\n0.722942 0.257147 0.816243 Br\n0.722247 0.198534 0.356969 Br\n0.277751 0.801467 0.643030 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.030127686495985916,
"volume": 331.9206073567035,
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"formula_full": "Rb2 Au2 Br6",
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"spacegroup": 12
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{
"id": "jvasp-87105",
"created_at": "2022-09-04T14:38:16.866160Z",
"updated_at": "2022-09-04T14:38:16.866183Z",
"structure_string": "K4 Na4 Te4\n1.0\n5.120044 -0.000000 0.000000\n-0.000000 8.520719 0.000000\n0.000000 0.000000 9.231350\nK Na Te\n4 4 4\ndirect\n0.749999 0.487898 0.688102 K\n0.250000 0.012102 0.188102 K\n0.749999 0.987898 0.811898 K\n0.250000 0.512102 0.311898 K\n0.250000 0.647498 0.925585 Na\n0.250000 0.147498 0.574415 Na\n0.749999 0.352502 0.074415 Na\n0.749999 0.852502 0.425585 Na\n0.250000 0.776194 0.605493 Te\n0.250000 0.276194 0.894507 Te\n0.749999 0.723806 0.105493 Te\n0.749999 0.223806 0.394507 Te\n",
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"volume": 402.73108636465906,
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"formula_full": "K4 Na4 Te4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-33830",
"created_at": "2022-09-04T14:38:06.207491Z",
"updated_at": "2022-09-04T14:38:06.207508Z",
"structure_string": "Lu2 Br6\n1.0\n9.573194 -0.000000 0.000000\n-4.786597 8.290631 0.000000\n-0.000000 -0.000000 3.647041\nLu Br\n2 6\ndirect\n0.333333 0.666666 0.750001 Lu\n0.666668 0.333333 0.250000 Lu\n0.208396 0.416794 0.250000 Br\n0.583205 0.791603 0.250000 Br\n0.208397 0.791603 0.250000 Br\n0.791603 0.583207 0.750001 Br\n0.416793 0.208397 0.750001 Br\n0.791603 0.208397 0.750001 Br\n",
"nsites": 8,
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"elements": [
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"formula_full": "Lu2 Br6",
"formula_reduced": "LuBr3",
"formula_anonymous": "AB3",
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"spacegroup": 194
}
]
}