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{
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"results": [
{
"id": "jvasp-90460",
"created_at": "2022-09-04T14:35:49.278875Z",
"updated_at": "2022-09-04T14:35:49.278895Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n6.359079 -1.702624 0.000000\n-4.654055 8.061061 0.000000\n0.000000 0.000000 4.664325\nSr Hf Mg\n1 1 6\ndirect\n0.249983 0.374991 0.250000 Sr\n0.250020 0.875008 0.250000 Hf\n0.750030 0.375035 0.250000 Mg\n0.750030 0.874994 0.250000 Mg\n0.249997 0.103966 0.750001 Mg\n0.249998 0.646033 0.750001 Mg\n0.707950 0.103975 0.750001 Mg\n0.791998 0.646000 0.750001 Mg\n",
"nsites": 8,
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"formula_full": "Sr1 Hf1 Mg6",
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{
"id": "jvasp-98874",
"created_at": "2022-09-04T14:35:43.397120Z",
"updated_at": "2022-09-04T14:35:43.397149Z",
"structure_string": "K2 Yb6 F20\n1.0\n6.894882 -0.003323 3.980311\n2.257969 6.642314 4.046240\n-0.082992 0.022807 8.099068\nYb K F\n6 2 20\ndirect\n0.770058 0.773711 0.231217 Yb\n0.770049 0.231093 0.773793 Yb\n0.768465 0.226302 0.226297 Yb\n0.229937 0.226291 0.768778 Yb\n0.231530 0.773707 0.773701 Yb\n0.229950 0.768902 0.226213 Yb\n0.770329 0.735794 0.735875 K\n0.229670 0.264207 0.264126 K\n0.812741 0.163624 0.512577 F\n0.493057 0.493335 0.131616 F\n0.499915 0.681175 0.318960 F\n0.812781 0.512356 0.163998 F\n0.869249 0.500752 0.500824 F\n0.641126 0.109351 0.109452 F\n0.107757 0.667712 0.107829 F\n0.500076 0.318828 0.681047 F\n0.871485 0.885699 0.885800 F\n0.128517 0.114303 0.114199 F\n0.507158 0.868212 0.506897 F\n0.892268 0.892178 0.332303 F\n0.107733 0.107821 0.667700 F\n0.358879 0.890650 0.890542 F\n0.506949 0.506663 0.868382 F\n0.130750 0.499249 0.499179 F\n0.187223 0.487635 0.836006 F\n0.187262 0.836382 0.487416 F\n0.892243 0.332289 0.892169 F\n0.492843 0.131786 0.493104 F\n",
"nsites": 28,
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"elements": [
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"F"
],
"chemical_system": "F-K-Yb",
"density": 6.666310960684584,
"density_atomic": 0.07511824776919504,
"volume": 372.745648780727,
"volume_molar": 8.016881302268072,
"formula_full": "K2 Yb6 F20",
"formula_reduced": "KYb3F10",
"formula_anonymous": "AB3C10",
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"spacegroup": 12
},
{
"id": "jvasp-58919",
"created_at": "2022-09-04T14:36:53.900085Z",
"updated_at": "2022-09-04T14:36:53.900098Z",
"structure_string": "Na8 Zn4 Br16\n1.0\n6.783793 0.000000 0.000000\n-0.000000 8.426253 0.000000\n0.000000 0.000000 14.352215\nNa Zn Br\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.010211 0.750000 0.268308 Na\n0.510211 0.250000 0.231692 Na\n0.989788 0.250000 0.731692 Na\n0.489789 0.750000 0.768308 Na\n0.904572 0.750000 0.590164 Zn\n0.404572 0.250000 0.909837 Zn\n0.095427 0.250000 0.409837 Zn\n0.595427 0.750000 0.090164 Zn\n0.752670 0.979532 0.667281 Br\n0.252671 0.020468 0.832719 Br\n0.752670 0.520468 0.667281 Br\n0.252671 0.479532 0.832719 Br\n0.247329 0.020468 0.332719 Br\n0.747329 0.979532 0.167281 Br\n0.738799 0.750000 0.932577 Br\n0.740949 0.250000 0.409265 Br\n0.261201 0.250000 0.067423 Br\n0.761200 0.750000 0.432577 Br\n0.259050 0.750000 0.590735 Br\n0.759050 0.250000 0.909266 Br\n0.747329 0.520468 0.167281 Br\n0.240950 0.750000 0.090735 Br\n0.238799 0.250000 0.567423 Br\n0.247329 0.479532 0.332719 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Br"
],
"chemical_system": "Br-Na-Zn",
"density": 3.489513785645068,
"density_atomic": 0.0341296643766461,
"volume": 820.4006840207768,
"volume_molar": 17.64488713847643,
"formula_full": "Na8 Zn4 Br16",
"formula_reduced": "Na2ZnBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-105026",
"created_at": "2022-09-04T14:36:48.407440Z",
"updated_at": "2022-09-04T14:36:48.407459Z",
"structure_string": "K2 Al1 Hg1 F6\n1.0\n5.310951 -0.000000 3.066279\n1.770317 5.007213 3.066279\n-0.000000 -0.000000 6.132558\nK Al Hg F\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 Al\n0.500000 0.500000 0.500000 Hg\n0.789585 0.210415 0.210415 F\n0.210415 0.210415 0.789585 F\n0.210416 0.789584 0.789585 F\n0.210416 0.789584 0.210415 F\n0.789585 0.210415 0.789585 F\n0.789585 0.789584 0.210415 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-F-Hg-K",
"density": 4.27404048441061,
"density_atomic": 0.06131828152558533,
"volume": 163.0835005678927,
"volume_molar": 9.8211179605339,
"formula_full": "K2 Al1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-74563",
"created_at": "2022-09-04T14:35:48.046848Z",
"updated_at": "2022-09-04T14:35:48.046874Z",
"structure_string": "K1 Be1 Ga4\n1.0\n0.000000 3.989440 3.989440\n3.989440 -0.000000 3.989440\n3.989440 3.989440 -0.000000\nK Be Ga\n1 1 4\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Be\n0.122658 0.625780 0.625780 Ga\n0.625780 0.625780 0.625780 Ga\n0.625780 0.122658 0.625780 Ga\n0.625780 0.625780 0.122658 Ga\n",
"nsites": 6,
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"elements": [
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"Be",
"Ga"
],
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"density": 4.275966926996248,
"density_atomic": 0.0472482188591612,
"volume": 126.98891397123278,
"volume_molar": 12.745751914904906,
"formula_full": "K1 Be1 Ga4",
"formula_reduced": "KBeGa4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-22649",
"created_at": "2022-09-04T14:36:03.714740Z",
"updated_at": "2022-09-04T14:36:03.714766Z",
"structure_string": "Rb2 Sn1 Br6\n1.0\n6.517822 0.000000 3.763066\n2.172607 6.145062 3.763066\n-0.000000 0.000000 7.526133\nRb Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.751764 0.248236 0.248236 Br\n0.248236 0.751764 0.751764 Br\n0.248236 0.248236 0.751764 Br\n0.751764 0.248236 0.751765 Br\n0.751764 0.751764 0.248236 Br\n0.248236 0.751764 0.248236 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Br"
],
"chemical_system": "Br-Rb-Sn",
"density": 4.236567093412935,
"density_atomic": 0.029856703536429243,
"volume": 301.43984211179827,
"volume_molar": 20.170146220771386,
"formula_full": "Rb2 Sn1 Br6",
"formula_reduced": "Rb2SnBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107999",
"created_at": "2022-09-04T14:35:42.037321Z",
"updated_at": "2022-09-04T14:35:42.037347Z",
"structure_string": "Yb2 Ag1 Sb1\n1.0\n4.541945 -0.000000 2.622293\n1.513982 4.282187 2.622293\n-0.000000 -0.000000 5.244586\nYb Ag Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750001 0.749999 Yb\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
"Yb",
"Ag",
"Sb"
],
"chemical_system": "Ag-Sb-Yb",
"density": 9.37201126339923,
"density_atomic": 0.039214012273578805,
"volume": 102.00435426229203,
"volume_molar": 15.357114487510714,
"formula_full": "Yb2 Ag1 Sb1",
"formula_reduced": "Yb2AgSb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-68970",
"created_at": "2022-09-04T14:35:56.465124Z",
"updated_at": "2022-09-04T14:35:56.465150Z",
"structure_string": "Ba1 Cd2 Se1\n1.0\n4.277225 0.000000 0.000000\n0.000000 4.277225 0.000000\n0.000000 -0.000000 7.105124\nBa Cd Se\n1 2 1\ndirect\n0.499999 0.499999 0.684527 Ba\n0.000000 0.000000 0.120314 Cd\n0.499999 0.499999 0.166954 Cd\n0.000000 0.000000 0.528203 Se\n",
"nsites": 4,
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"Cd",
"Se"
],
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"density": 5.6350680033835445,
"density_atomic": 0.03077259608874463,
"volume": 129.9857830799995,
"volume_molar": 19.569817062664583,
"formula_full": "Ba1 Cd2 Se1",
"formula_reduced": "BaCd2Se",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-105667",
"created_at": "2022-09-04T14:35:41.330637Z",
"updated_at": "2022-09-04T14:35:41.330656Z",
"structure_string": "Rb2 Y1 Ag1 Br6\n1.0\n6.823934 0.000000 3.939800\n2.274644 6.433666 3.939800\n-0.000000 -0.000000 7.879600\nRb Y Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748186 0.251814 0.251814 Br\n0.251813 0.251814 0.748187 Br\n0.251813 0.748187 0.748187 Br\n0.251813 0.748187 0.251814 Br\n0.748186 0.251814 0.748187 Br\n0.748185 0.748187 0.251814 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.066338518623428,
"density_atomic": 0.028906965206048317,
"volume": 345.93738667204195,
"volume_molar": 20.832836366855844,
"formula_full": "Rb2 Y1 Ag1 Br6",
"formula_reduced": "Rb2YAgBr6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
"nsites": 22,
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"elements": [
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"Br",
"O"
],
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"density_atomic": 0.02964748916660778,
"volume": 742.0527207672881,
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"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
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},
{
"id": "jvasp-94143",
"created_at": "2022-09-04T14:35:43.319900Z",
"updated_at": "2022-09-04T14:35:43.319924Z",
"structure_string": "Mg6 Cu1 Bi1\n1.0\n6.622463 -0.233640 0.000000\n-3.513571 5.618402 0.000000\n0.000000 0.000000 4.951359\nMg Cu Bi\n6 1 1\ndirect\n0.168855 0.815810 0.250000 Mg\n0.684189 0.331145 0.250000 Mg\n0.672596 0.827404 0.250000 Mg\n0.334250 0.641557 0.750000 Mg\n0.858442 0.165750 0.750000 Mg\n0.830749 0.669250 0.750000 Mg\n0.110428 0.389572 0.250000 Cu\n0.340488 0.159511 0.750000 Bi\n",
"nsites": 8,
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"volume": 180.16385533804157,
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"formula_full": "Mg6 Cu1 Bi1",
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{
"id": "jvasp-29558",
"created_at": "2022-09-04T14:37:14.933125Z",
"updated_at": "2022-09-04T14:37:14.933136Z",
"structure_string": "Bi2 Br6\n1.0\n6.733002 0.026169 -1.195521\n-1.920486 5.906808 -3.577068\n0.010314 -0.002874 7.167562\nBi Br\n2 6\ndirect\n-0.000000 0.833607 0.166393 Bi\n-0.000000 0.166394 0.833607 Bi\n0.257547 0.921664 0.584639 Br\n0.742452 0.415361 0.078336 Br\n0.257547 0.584640 0.921664 Br\n0.742452 0.078337 0.415361 Br\n0.263516 0.245860 0.245860 Br\n0.736483 0.754141 0.754140 Br\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Bi-Br",
"density": 5.2209832009836,
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"volume": 285.4141568377953,
"volume_molar": 21.485052842174,
"formula_full": "Bi2 Br6",
"formula_reduced": "BiBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 12
}
]
}