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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume_molar&page=583",
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"results": [
{
"id": "jvasp-28710",
"created_at": "2022-09-04T14:36:56.942459Z",
"updated_at": "2022-09-04T14:36:56.942485Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.327577 0.000000 0.000000\n-1.663788 2.881575 -0.000043\n0.000000 -0.000569 37.051901\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333356 0.666712 0.708637 Te\n0.333358 0.666718 0.606027 Te\n0.333342 0.666685 0.093930 Mo\n0.666684 0.333366 0.281760 Mo\n0.666684 0.333365 0.657649 Mo\n0.333318 0.666635 0.469619 W\n0.333361 0.666723 0.326797 Se\n0.333368 0.666736 0.236832 Se\n0.666628 0.333255 0.053142 S\n0.666645 0.333288 0.428156 S\n0.666627 0.333253 0.135209 S\n0.666636 0.333269 0.510993 S\n",
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"formula_reduced": "Te2Mo3W(SeS2)2",
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{
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"created_at": "2022-09-04T14:37:26.904657Z",
"updated_at": "2022-09-04T14:37:26.904684Z",
"structure_string": "U7 Te12\n1.0\n6.217214 -10.768531 0.000000\n6.217214 10.768530 0.000000\n0.000000 0.000000 4.200920\nU Te\n7 12\ndirect\n0.844887 0.567692 0.000000 U\n0.432307 0.277194 0.000000 U\n0.722805 0.155112 0.000000 U\n0.291004 0.839819 0.500000 U\n0.160181 0.451185 0.500000 U\n0.548815 0.708995 0.500000 U\n0.000000 0.000000 0.000000 U\n0.996987 0.785810 0.500000 Te\n0.214190 0.211176 0.500000 Te\n0.788824 0.003012 0.500000 Te\n0.614812 0.475775 0.500000 Te\n0.491472 0.863886 0.000000 Te\n0.744197 0.751888 0.000000 Te\n0.136113 0.627586 0.000000 Te\n0.860962 0.385187 0.500000 Te\n0.007691 0.255802 0.000000 Te\n0.248111 0.992309 0.000000 Te\n0.372413 0.508527 0.000000 Te\n0.524224 0.139037 0.500000 Te\n",
"nsites": 19,
"nelements": 2,
"elements": [
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],
"chemical_system": "Te-U",
"density": 9.438863909731598,
"density_atomic": 0.033777455881228054,
"volume": 562.5053605816215,
"volume_molar": 17.82887610356358,
"formula_full": "U7 Te12",
"formula_reduced": "U7Te12",
"formula_anonymous": "A7B12",
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"spacegroup": 174
},
{
"id": "jvasp-29647",
"created_at": "2022-09-04T14:38:32.778989Z",
"updated_at": "2022-09-04T14:38:32.779005Z",
"structure_string": "Bi2 Pb2 Se5\n1.0\n4.269297 -0.000000 0.000000\n-2.134649 3.697320 0.000000\n-0.000000 -0.000000 16.879315\nBi Pb Se\n2 2 5\ndirect\n0.000000 0.000000 0.668125 Bi\n0.000000 0.000000 0.331875 Bi\n0.333333 0.666667 0.109549 Pb\n0.666667 0.333333 0.890450 Pb\n0.666667 0.333333 0.578066 Se\n0.333333 0.666667 0.781943 Se\n0.666667 0.333333 0.218056 Se\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.421934 Se\n",
"nsites": 9,
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"elements": [
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"Pb",
"Se"
],
"chemical_system": "Bi-Pb-Se",
"density": 7.648078644420954,
"density_atomic": 0.033778805141553264,
"volume": 266.4392645709241,
"volume_molar": 17.82816394707762,
"formula_full": "Bi2 Pb2 Se5",
"formula_reduced": "Bi2Pb2Se5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.1625996748148149,
"spacegroup": 164
},
{
"id": "jvasp-18944",
"created_at": "2022-09-04T14:35:47.071331Z",
"updated_at": "2022-09-04T14:35:47.071346Z",
"structure_string": "La1 As1\n1.0\n3.788738 -0.000000 2.187428\n1.262913 3.572056 2.187428\n0.000000 0.000000 4.374858\nLa As\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500001 0.500001 As\n",
"nsites": 2,
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"elements": [
"La",
"As"
],
"chemical_system": "As-La",
"density": 5.997012977395725,
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"volume": 59.20750956683863,
"volume_molar": 17.827797833027443,
"formula_full": "La1 As1",
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"spacegroup": 225
},
{
"id": "jvasp-78298",
"created_at": "2022-09-04T14:37:12.514313Z",
"updated_at": "2022-09-04T14:37:12.514328Z",
"structure_string": "Tm1 Sb2\n1.0\n3.372154 0.000000 0.000000\n-1.686077 3.111816 0.000000\n0.000000 0.000000 8.463413\nTm Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n-0.000000 0.500001 0.705268 Sb\n0.499999 0.500001 0.294732 Sb\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "Sb-Tm",
"density": 7.711839721063222,
"density_atomic": 0.033779592892154854,
"volume": 88.81101704149712,
"volume_molar": 17.827748188755148,
"formula_full": "Tm1 Sb2",
"formula_reduced": "TmSb2",
"formula_anonymous": "AB2",
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"spacegroup": 21
},
{
"id": "jvasp-97970",
"created_at": "2022-09-04T14:35:58.171425Z",
"updated_at": "2022-09-04T14:35:58.171449Z",
"structure_string": "Pu2 Te4\n1.0\n4.451110 -0.000000 -0.000000\n0.000000 4.451110 0.000000\n-0.000000 -0.000000 8.964869\nPu Te\n2 4\ndirect\n0.750000 0.750000 0.724305 Pu\n0.250000 0.250000 0.275696 Pu\n0.750000 0.750000 0.364808 Te\n0.250000 0.250000 0.635192 Te\n0.750000 0.250000 0.000000 Te\n0.250000 0.750000 0.000000 Te\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Pu-Te",
"density": 9.334113292437493,
"density_atomic": 0.03378085585112444,
"volume": 177.61539335896612,
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"formula_full": "Pu2 Te4",
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"spacegroup": 129
},
{
"id": "jvasp-19790",
"created_at": "2022-09-04T14:38:28.585570Z",
"updated_at": "2022-09-04T14:38:28.585592Z",
"structure_string": "Pr1 Sb1\n1.0\n4.155313 0.000000 0.000000\n0.000000 4.155313 0.000000\n0.000000 0.000000 3.428519\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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"Sb"
],
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"density_atomic": 0.03378437972104538,
"volume": 59.198955745638145,
"volume_molar": 17.825222217262183,
"formula_full": "Pr1 Sb1",
"formula_reduced": "PrSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.613662975,
"spacegroup": 123
},
{
"id": "jvasp-4370",
"created_at": "2022-09-04T14:37:08.450289Z",
"updated_at": "2022-09-04T14:37:08.450315Z",
"structure_string": "Pr1 Sb1\n1.0\n4.155313 0.000000 0.000000\n0.000000 4.155313 0.000000\n0.000000 0.000000 3.428519\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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],
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"density": 7.367864666922827,
"density_atomic": 0.03378437972104538,
"volume": 59.198955745638145,
"volume_molar": 17.825222217262183,
"formula_full": "Pr1 Sb1",
"formula_reduced": "PrSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.613662975,
"spacegroup": 123
},
{
"id": "jvasp-31972",
"created_at": "2022-09-04T14:38:11.986190Z",
"updated_at": "2022-09-04T14:38:11.986211Z",
"structure_string": "Te2 W2 Cl18\n1.0\n6.286796 -0.023820 1.789408\n-0.530034 9.048592 2.702767\n0.021768 0.095490 11.484408\nTe W Cl\n2 2 18\ndirect\n0.129508 0.663999 0.164493 Te\n0.870493 0.336001 0.835508 Te\n0.568893 0.261825 0.291246 W\n0.431108 0.738174 0.708754 W\n0.284899 0.954518 0.720979 Cl\n0.089889 0.606500 0.828244 Cl\n0.312073 0.877165 0.162952 Cl\n0.499413 0.694818 0.909445 Cl\n0.715103 0.045482 0.279021 Cl\n0.108914 0.199068 0.937080 Cl\n0.687928 0.122835 0.837049 Cl\n0.891087 0.800932 0.062920 Cl\n0.500589 0.305182 0.090555 Cl\n0.348560 0.752629 0.525245 Cl\n0.907799 0.634618 0.369142 Cl\n0.092203 0.365382 0.630858 Cl\n0.234582 0.150394 0.391644 Cl\n0.651442 0.247371 0.474755 Cl\n0.569214 0.499136 0.703771 Cl\n0.910112 0.393500 0.171756 Cl\n0.430788 0.500863 0.296229 Cl\n0.765420 0.849606 0.608357 Cl\n",
"nsites": 22,
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"elements": [
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"W",
"Cl"
],
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"density": 3.2161021050251652,
"density_atomic": 0.03378909932619683,
"volume": 651.0975562744079,
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"formula_full": "Te2 W2 Cl18",
"formula_reduced": "TeWCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
},
{
"id": "jvasp-93065",
"created_at": "2022-09-04T14:36:10.553271Z",
"updated_at": "2022-09-04T14:36:10.553294Z",
"structure_string": "Ba1 Na1 Mg6\n1.0\n7.491117 -0.457306 0.000000\n-4.141597 6.258844 0.000000\n0.000000 0.000000 5.262230\nBa Na Mg\n1 1 6\ndirect\n0.300476 0.199524 0.750000 Ba\n0.132040 0.367960 0.250000 Na\n0.180909 0.827884 0.250000 Mg\n0.672115 0.319089 0.250000 Mg\n0.710101 0.789897 0.250000 Mg\n0.337254 0.710217 0.750000 Mg\n0.789782 0.162744 0.750000 Mg\n0.877322 0.622677 0.750000 Mg\n",
"nsites": 8,
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],
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"density": 2.1472173753455084,
"density_atomic": 0.03378992451634348,
"volume": 236.7569657082414,
"volume_molar": 17.822297167569037,
"formula_full": "Ba1 Na1 Mg6",
"formula_reduced": "BaNaMg6",
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"spacegroup": 38
},
{
"id": "jvasp-9131",
"created_at": "2022-09-04T14:38:34.826249Z",
"updated_at": "2022-09-04T14:38:34.826266Z",
"structure_string": "Mg4 Te8\n1.0\n7.081548 -0.000000 -0.000000\n0.000000 7.081548 -0.000000\n-0.000000 -0.000000 7.081548\nMg Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.385802 0.385802 0.385802 Te\n0.114198 0.614198 0.885802 Te\n0.885802 0.114198 0.614198 Te\n0.614198 0.885802 0.114198 Te\n0.614198 0.614198 0.614198 Te\n0.885802 0.385802 0.114198 Te\n0.114198 0.885802 0.385802 Te\n0.385802 0.114198 0.885802 Te\n",
"nsites": 12,
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"elements": [
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"density": 5.2277409685619745,
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"volume": 355.1277499028064,
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"formula_full": "Mg4 Te8",
"formula_reduced": "MgTe2",
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{
"id": "jvasp-8174",
"created_at": "2022-09-04T14:37:03.066439Z",
"updated_at": "2022-09-04T14:37:03.066463Z",
"structure_string": "Sb2 Te1 Se2\n1.0\n4.053779 -0.017277 9.268967\n1.924353 3.567953 9.268967\n-0.029089 -0.017277 10.116622\nSb Te Se\n2 1 2\ndirect\n0.391894 0.391893 0.391895 Sb\n0.599603 0.599601 0.599604 Sb\n0.205782 0.205781 0.205782 Te\n0.996674 0.996671 0.996676 Se\n0.776947 0.776945 0.776949 Se\n",
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"formula_full": "Sb2 Te1 Se2",
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"spacegroup": 160
}
]
}