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{
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"results": [
{
"id": "jvasp-97366",
"created_at": "2022-09-04T14:35:53.025500Z",
"updated_at": "2022-09-04T14:35:53.025530Z",
"structure_string": "K4 Tl4 Br16\n1.0\n7.972900 -0.000000 0.000000\n0.000000 10.268482 0.000000\n0.000000 0.000000 10.444753\nK Tl Br\n4 4 16\ndirect\n0.177332 0.250000 0.750000 K\n0.322668 0.750000 0.750000 K\n0.822668 0.750000 0.250000 K\n0.677333 0.250000 0.250000 K\n0.750000 0.000000 0.825567 Tl\n0.750000 0.500000 0.674433 Tl\n0.250000 0.500000 0.325567 Tl\n0.250000 0.000000 0.174433 Tl\n0.639355 0.801551 0.961116 Br\n0.639355 0.698449 0.538884 Br\n0.860645 0.301551 0.538884 Br\n0.139355 0.698449 0.461116 Br\n0.989795 0.045944 0.325125 Br\n0.989795 0.454056 0.174874 Br\n0.510205 0.545944 0.174874 Br\n0.510205 0.954056 0.325125 Br\n0.010205 0.954056 0.674874 Br\n0.010205 0.545944 0.825125 Br\n0.489795 0.454056 0.825125 Br\n0.489795 0.045944 0.674874 Br\n0.360645 0.301551 0.461116 Br\n0.360645 0.198449 0.038884 Br\n0.139355 0.801551 0.038884 Br\n0.860645 0.198449 0.961116 Br\n",
"nsites": 24,
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"elements": [
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"formula_anonymous": "ABC4",
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"spacegroup": 52
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{
"id": "jvasp-105619",
"created_at": "2022-09-04T14:35:59.090483Z",
"updated_at": "2022-09-04T14:35:59.090509Z",
"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n6.575465 0.000000 3.796347\n2.191821 6.199408 3.796347\n-0.000000 0.000000 7.592694\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748101 0.251900 0.251900 Cl\n0.251900 0.251900 0.748100 Cl\n0.251900 0.748101 0.748100 Cl\n0.251900 0.748101 0.251900 Cl\n0.748101 0.251900 0.748100 Cl\n0.748101 0.748101 0.251900 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Nd",
"Cl"
],
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"density": 2.4579936664864217,
"density_atomic": 0.032309289878577015,
"volume": 309.5085047545596,
"volume_molar": 18.639037820490874,
"formula_full": "K2 Na1 Nd1 Cl6",
"formula_reduced": "K2NaNdCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-105685",
"created_at": "2022-09-04T14:35:50.279550Z",
"updated_at": "2022-09-04T14:35:50.279569Z",
"structure_string": "Rb3 Dy1 Cl6\n1.0\n6.918504 0.000000 3.994400\n2.306168 6.522828 3.994400\n-0.000000 -0.000000 7.988800\nRb Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.768420 0.231580 0.231580 Cl\n0.231580 0.231580 0.768420 Cl\n0.231580 0.768420 0.768420 Cl\n0.231580 0.768420 0.231580 Cl\n0.768420 0.231580 0.768420 Cl\n0.768420 0.768420 0.231580 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-Rb",
"density": 2.9092179701805154,
"density_atomic": 0.02773769242777871,
"volume": 360.5202569044717,
"volume_molar": 21.7110373391009,
"formula_full": "Rb3 Dy1 Cl6",
"formula_reduced": "Rb3DyCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-14107",
"created_at": "2022-09-04T14:35:52.954981Z",
"updated_at": "2022-09-04T14:35:52.955002Z",
"structure_string": "Cu1 Br2\n1.0\n3.370698 -0.000000 0.955429\n1.700430 3.638886 0.424511\n0.064036 -0.212612 6.197609\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.253476 0.243389 0.249659 Br\n0.746525 0.756613 0.750341 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
"chemical_system": "Br-Cu",
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"density_atomic": 0.039602141517181624,
"volume": 75.75347910663953,
"volume_molar": 15.206603807996743,
"formula_full": "Cu1 Br2",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-93163",
"created_at": "2022-09-04T14:35:53.081947Z",
"updated_at": "2022-09-04T14:35:53.081976Z",
"structure_string": "Li1 Mg6 Bi1\n1.0\n6.468075 0.021208 0.000000\n-3.215671 5.612120 0.000000\n0.000000 0.000000 5.112544\nLi Mg Bi\n1 6 1\ndirect\n0.164034 0.335966 0.250000 Li\n0.160680 0.814007 0.250000 Mg\n0.685993 0.339320 0.250000 Mg\n0.664517 0.835482 0.250000 Mg\n0.333203 0.666110 0.749999 Mg\n0.833889 0.166798 0.749999 Mg\n0.830795 0.669205 0.749999 Mg\n0.326887 0.173113 0.749999 Bi\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Bi-Li-Mg",
"density": 3.230762978845626,
"density_atomic": 0.04302647492732054,
"volume": 185.93203402122623,
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"formula_full": "Li1 Mg6 Bi1",
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"spacegroup": 38
},
{
"id": "jvasp-65224",
"created_at": "2022-09-04T14:35:50.254503Z",
"updated_at": "2022-09-04T14:35:50.254535Z",
"structure_string": "Ca4 Be1 Zn1\n1.0\n0.000000 4.601113 4.601113\n4.601113 0.000000 4.601113\n4.601113 4.601113 -0.000000\nCa Be Zn\n4 1 1\ndirect\n0.124070 0.625310 0.625310 Ca\n0.625310 0.625310 0.625310 Ca\n0.625310 0.124070 0.625310 Ca\n0.625310 0.625310 0.124070 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 6,
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"elements": [
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"Be",
"Zn"
],
"chemical_system": "Be-Ca-Zn",
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"density_atomic": 0.03079871213788124,
"volume": 194.81334067278186,
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"spacegroup": 216
},
{
"id": "jvasp-1357",
"created_at": "2022-09-04T14:35:53.714481Z",
"updated_at": "2022-09-04T14:35:53.714507Z",
"structure_string": "Sr1 Te1\n1.0\n4.087701 -0.000000 2.360036\n1.362567 3.853921 2.360036\n-0.000000 -0.000000 4.720070\nSr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500001 Te\n",
"nsites": 2,
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"elements": [
"Sr",
"Te"
],
"chemical_system": "Sr-Te",
"density": 4.806194652253314,
"density_atomic": 0.026896738895856327,
"volume": 74.35845690230191,
"volume_molar": 22.38985470810278,
"formula_full": "Sr1 Te1",
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"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-91835",
"created_at": "2022-09-04T14:35:50.206690Z",
"updated_at": "2022-09-04T14:35:50.206717Z",
"structure_string": "Er2 Cd4 Cu2\n1.0\n4.594454 0.000000 0.000000\n-0.000000 5.789575 -2.439581\n0.000000 -0.017814 6.282550\nEr Cd Cu\n2 4 2\ndirect\n0.250000 0.859324 0.140677 Er\n0.749999 0.140677 0.859324 Er\n0.749999 0.194934 0.386231 Cd\n0.250000 0.805067 0.613770 Cd\n0.749999 0.613770 0.805067 Cd\n0.250000 0.386231 0.194934 Cd\n0.749999 0.679994 0.320007 Cu\n0.250000 0.320008 0.679994 Cu\n",
"nsites": 8,
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"elements": [
"Er",
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Er",
"density": 9.065488335296493,
"density_atomic": 0.047928368452405105,
"volume": 166.9157590445487,
"volume_molar": 12.564877450356443,
"formula_full": "Er2 Cd4 Cu2",
"formula_reduced": "ErCd2Cu",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-22672",
"created_at": "2022-09-04T14:36:02.680945Z",
"updated_at": "2022-09-04T14:36:02.680955Z",
"structure_string": "Cs1 K2 Sb1\n1.0\n5.256049 -0.000000 3.034580\n1.752017 4.955451 3.034580\n0.000000 0.000000 6.069162\nCs K Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.02530397034223274,
"volume": 158.0779595415481,
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},
{
"id": "jvasp-3510",
"created_at": "2022-09-04T14:36:16.045305Z",
"updated_at": "2022-09-04T14:36:16.045336Z",
"structure_string": "Bi2 I6\n1.0\n6.725523 -0.009121 4.718348\n2.448622 6.263944 4.718348\n-0.013378 -0.009121 8.215552\nBi I\n2 6\ndirect\n0.666561 0.666562 0.666563 Bi\n0.333438 0.333438 0.333438 Bi\n0.914704 0.245117 0.578667 I\n0.245117 0.578666 0.914706 I\n0.421333 0.085295 0.754883 I\n0.754882 0.421333 0.085295 I\n0.085295 0.754882 0.421334 I\n0.578666 0.914705 0.245118 I\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Bi-I",
"density": 5.645962422037894,
"density_atomic": 0.02306334566607214,
"volume": 346.8707496227914,
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"formula_full": "Bi2 I6",
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"spacegroup": 148
},
{
"id": "jvasp-96785",
"created_at": "2022-09-04T14:36:03.295033Z",
"updated_at": "2022-09-04T14:36:03.295050Z",
"structure_string": "Ba4 Li4 Al4 F24\n1.0\n5.403288 -0.011770 0.000000\n-0.070590 8.502301 0.000000\n0.000000 0.000000 10.074523\nBa Li Al F\n4 4 4 24\ndirect\n0.698433 0.500824 0.807897 Ba\n0.301567 0.499176 0.192103 Ba\n0.698433 0.000824 0.692102 Ba\n0.301567 -0.000824 0.307897 Ba\n0.234181 0.179797 0.915568 Li\n0.765820 0.320203 0.415568 Li\n0.765820 0.820203 0.084432 Li\n0.234181 0.679797 0.584432 Li\n0.234654 0.770170 0.915724 Al\n0.765346 0.729830 0.415724 Al\n0.765346 0.229830 0.084276 Al\n0.234654 0.270170 0.584276 Al\n0.675871 0.526465 0.403253 F\n0.378272 0.746253 0.750474 F\n0.621728 0.753746 0.250474 F\n0.621728 0.253746 0.249525 F\n0.525801 0.207832 0.507167 F\n0.474199 0.292168 0.007167 F\n0.474199 0.792168 0.492832 F\n0.525801 0.707832 0.992832 F\n0.927167 0.305936 0.646724 F\n0.324130 0.973535 0.903253 F\n0.072833 0.194064 0.146724 F\n0.927167 0.805936 0.853276 F\n0.166318 0.057641 0.589901 F\n0.833683 0.442359 0.089901 F\n0.378272 0.246253 0.749525 F\n0.166318 0.557641 0.910098 F\n0.113150 0.292269 0.413486 F\n0.886851 0.207731 0.913486 F\n0.886851 0.707731 0.586513 F\n0.113150 0.792269 0.086513 F\n0.324130 0.473535 0.596747 F\n0.675871 0.026465 0.096747 F\n0.072833 0.694064 0.353276 F\n0.833683 0.942359 0.410098 F\n",
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"volume": 462.8190543075761,
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"formula_full": "Ba4 Li4 Al4 F24",
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{
"id": "jvasp-106454",
"created_at": "2022-09-04T14:36:47.146556Z",
"updated_at": "2022-09-04T14:36:47.146591Z",
"structure_string": "Rb2 In1 Ag1 F6\n1.0\n5.486894 -0.000000 3.167860\n1.828965 5.173093 3.167860\n-0.000000 -0.000000 6.335720\nRb In Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 In\n0.499999 0.500000 0.500001 Ag\n0.233863 0.233863 0.766137 F\n0.233862 0.766136 0.766138 F\n0.766136 0.766136 0.233864 F\n0.233862 0.766136 0.233864 F\n0.766136 0.233863 0.766137 F\n0.766136 0.233863 0.233864 F\n",
"nsites": 10,
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"formula_full": "Rb2 In1 Ag1 F6",
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}
]
}