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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1509",
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"results": [
{
"id": "jvasp-113154",
"created_at": "2022-09-04T14:38:44.072250Z",
"updated_at": "2022-09-04T14:38:44.072283Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.805460 0.012231 -0.882113\n-0.415977 8.101285 2.381901\n0.054188 0.034848 4.924398\nLi Fe O\n6 4 12\ndirect\n0.749962 0.249971 0.749975 Li\n0.249970 0.749963 0.249971 Li\n0.226551 0.424457 0.575606 Li\n0.726564 0.924492 0.075494 Li\n0.273416 0.075511 0.924505 Li\n0.773415 0.575487 0.424579 Li\n0.998580 0.833808 0.666173 Fe\n0.001435 0.166200 0.333805 Fe\n0.498579 0.333817 0.166181 Fe\n0.501439 0.666209 0.833807 Fe\n0.853482 0.723507 0.003032 O\n0.353474 0.223503 0.503043 O\n0.408504 0.538528 0.188074 O\n0.908499 0.038529 0.688058 O\n0.646537 0.776508 0.496946 O\n0.645674 0.145625 0.124863 O\n0.354341 0.854391 0.875118 O\n0.854336 0.354387 0.375134 O\n0.145675 0.645622 0.624871 O\n0.591518 0.461486 0.811926 O\n0.146538 0.276514 -0.003059 O\n0.091512 0.961490 0.311904 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li6 Fe4 O12",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 12
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{
"id": "jvasp-69110",
"created_at": "2022-09-04T14:36:11.878640Z",
"updated_at": "2022-09-04T14:36:11.878668Z",
"structure_string": "Ba1 Sr1 Ca2\n1.0\n4.595800 0.000000 0.000000\n0.000000 4.627287 0.000000\n0.000000 0.000000 9.015077\nBa Sr Ca\n1 1 2\ndirect\n0.500000 0.500000 0.764988 Ba\n0.000000 0.000000 0.477644 Sr\n0.000000 0.000000 0.022254 Ca\n0.500000 0.500000 0.235114 Ca\n",
"nsites": 4,
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"elements": [
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"Sr",
"Ca"
],
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"density_atomic": 0.020864260347781004,
"volume": 191.71539912390978,
"volume_molar": 28.863427984594132,
"formula_full": "Ba1 Sr1 Ca2",
"formula_reduced": "BaSrCa2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-106945",
"created_at": "2022-09-04T14:37:00.699553Z",
"updated_at": "2022-09-04T14:37:00.699577Z",
"structure_string": "Cs1 Yb3\n1.0\n5.270376 -0.125079 -4.464754\n-1.211373 5.130798 -4.464754\n0.101423 0.125079 6.906563\nYb Cs\n3 1\ndirect\n0.750000 0.250000 0.500001 Yb\n0.250000 0.750000 0.500001 Yb\n0.500001 0.500000 0.000001 Yb\n0.000000 0.000000 0.000000 Cs\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Cs"
],
"chemical_system": "Cs-Yb",
"density": 5.647509649397556,
"density_atomic": 0.020864276365149963,
"volume": 191.7152519452476,
"volume_molar": 28.86340582632862,
"formula_full": "Cs1 Yb3",
"formula_reduced": "CsYb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-108915",
"created_at": "2022-09-04T14:38:27.785852Z",
"updated_at": "2022-09-04T14:38:27.785873Z",
"structure_string": "Yb1 Er2 Se4\n1.0\n4.079922 0.000000 0.000000\n-0.000000 6.621869 2.155212\n0.000000 0.019031 7.101930\nYb Er Se\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 -0.000000 Er\n0.500000 0.758101 0.244734 Se\n0.000000 0.256165 0.235996 Se\n0.500000 0.241899 0.755266 Se\n0.000000 0.743835 0.764003 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Yb",
"Er",
"Se"
],
"chemical_system": "Er-Se-Yb",
"density": 7.132290287974319,
"density_atomic": 0.03651473436800166,
"volume": 191.70343482312697,
"volume_molar": 16.49235812400509,
"formula_full": "Yb1 Er2 Se4",
"formula_reduced": "Yb(ErSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.935977738095238,
"spacegroup": 10
},
{
"id": "jvasp-36581",
"created_at": "2022-09-04T14:37:42.793970Z",
"updated_at": "2022-09-04T14:37:42.794004Z",
"structure_string": "Mg2 Si2 As4\n1.0\n5.946451 -0.000000 0.000000\n0.000000 5.946451 0.000000\n-2.973225 -2.973225 5.420950\nMg Si As\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.124999 0.658046 0.750000 As\n0.341953 0.375000 0.250000 As\n0.908047 0.875000 0.250000 As\n0.624999 0.091952 0.750000 As\n",
"nsites": 8,
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"elements": [
"Mg",
"Si",
"As"
],
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"density": 3.503817924816879,
"density_atomic": 0.04173485378144239,
"volume": 191.68630713059403,
"volume_molar": 14.429524041312861,
"formula_full": "Mg2 Si2 As4",
"formula_reduced": "MgSiAs2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6422627875,
"spacegroup": 122
},
{
"id": "jvasp-100847",
"created_at": "2022-09-04T14:37:02.325507Z",
"updated_at": "2022-09-04T14:37:02.325534Z",
"structure_string": "Ce2 Zn1 Sb4\n1.0\n4.394363 -0.000000 0.000000\n0.000000 4.394363 0.000000\n-0.000000 -0.000000 9.925525\nCe Zn Sb\n2 1 4\ndirect\n0.500000 0.000000 0.751139 Ce\n-0.000000 0.500000 0.248861 Ce\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.340877 Sb\n-0.000000 0.500000 0.659122 Sb\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Sb"
],
"chemical_system": "Ce-Sb-Zn",
"density": 7.214104123439417,
"density_atomic": 0.03652184372234194,
"volume": 191.66611776824965,
"volume_molar": 16.489147716044805,
"formula_full": "Ce2 Zn1 Sb4",
"formula_reduced": "Ce2ZnSb4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.400840828571429,
"spacegroup": 115
},
{
"id": "jvasp-60874",
"created_at": "2022-09-04T14:35:42.540194Z",
"updated_at": "2022-09-04T14:35:42.540223Z",
"structure_string": "Na4 Cu1 As2 O8\n1.0\n4.901054 -0.038556 0.012011\n-1.661860 5.669210 0.039814\n-0.080714 -1.030143 6.905863\nNa Cu As O\n4 1 2 8\ndirect\n0.284540 0.567351 0.168271 Na\n0.715460 0.432648 0.831728 Na\n0.843402 0.747526 0.417029 Na\n0.156598 0.252474 0.582970 Na\n0.000000 0.000000 0.000000 Cu\n0.597309 0.196175 0.267480 As\n0.402691 0.803825 0.732519 As\n0.686084 0.271336 0.509123 O\n0.313916 0.728664 0.490876 O\n0.672438 0.936937 0.164603 O\n0.327562 0.063063 0.835396 O\n0.226763 0.144303 0.244183 O\n0.773236 0.855697 0.755816 O\n0.762392 0.438184 0.155952 O\n0.237608 0.561815 0.844047 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Na-O",
"density": 3.754386140966662,
"density_atomic": 0.07826162043456876,
"volume": 191.6648277496486,
"volume_molar": 7.694883809663587,
"formula_full": "Na4 Cu1 As2 O8",
"formula_reduced": "Na4Cu(AsO4)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 1.6047138633333335,
"spacegroup": 2
},
{
"id": "jvasp-34157",
"created_at": "2022-09-04T14:37:20.173187Z",
"updated_at": "2022-09-04T14:37:20.173216Z",
"structure_string": "Tb4 Fe2 Si4\n1.0\n4.033695 -0.000000 0.953221\n1.963289 5.286039 0.703252\n0.005618 -0.062897 8.987429\nTb Fe Si\n4 2 4\ndirect\n0.188914 0.728772 0.893402 Tb\n0.811088 0.271227 0.106598 Tb\n0.997867 0.332198 0.672072 Tb\n0.002136 0.667802 0.327928 Tb\n0.726743 0.923456 0.623061 Fe\n0.273259 0.076544 0.376939 Fe\n0.500724 0.126554 0.872000 Si\n0.499278 0.873445 0.127999 Si\n0.340898 0.752112 0.566094 Si\n0.659104 0.247888 0.433906 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tb",
"density": 7.448530042911849,
"density_atomic": 0.052174425687085454,
"volume": 191.6647834319193,
"volume_molar": 11.54232304561934,
"formula_full": "Tb4 Fe2 Si4",
"formula_reduced": "Tb2FeSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.5379239,
"spacegroup": 12
},
{
"id": "jvasp-9282",
"created_at": "2022-09-04T14:38:16.663779Z",
"updated_at": "2022-09-04T14:38:16.663806Z",
"structure_string": "Mg1 Sb4 O8\n1.0\n3.241546 -0.162246 -0.227687\n1.171968 6.528591 0.425570\n0.789337 3.375903 9.183706\nMg Sb O\n1 4 8\ndirect\n0.585396 0.855249 0.801521 Mg\n0.345306 0.733513 0.522384 Sb\n0.988749 0.280407 0.867350 Sb\n0.126287 0.628296 0.107254 Sb\n0.727421 0.226846 0.443017 Sb\n0.205971 0.324790 0.279282 O\n0.604563 0.718802 0.197518 O\n0.502635 0.243983 0.750138 O\n0.884314 0.623107 0.711290 O\n0.800395 -0.049403 0.398738 O\n0.068949 0.896399 0.911925 O\n0.297493 0.989414 0.593393 O\n0.640138 0.537948 0.007402 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Mg-O-Sb",
"density": 5.539248806763955,
"density_atomic": 0.06782864090147807,
"volume": 191.65944986104998,
"volume_molar": 8.878462961903118,
"formula_full": "Mg1 Sb4 O8",
"formula_reduced": "Mg(SbO2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.2271685730769235,
"spacegroup": 1
},
{
"id": "jvasp-52097",
"created_at": "2022-09-04T14:38:19.595398Z",
"updated_at": "2022-09-04T14:38:19.595421Z",
"structure_string": "Tb4 Fe2 Si4\n1.0\n4.033647 -0.000000 0.953209\n1.963267 5.285944 0.703236\n0.005625 -0.062907 8.987293\nTb Fe Si\n4 2 4\ndirect\n0.188913 0.728774 0.893400 Tb\n0.811088 0.271225 0.106600 Tb\n0.997865 0.332197 0.672074 Tb\n0.002136 0.667802 0.327926 Tb\n0.726743 0.923456 0.623058 Fe\n0.273257 0.076543 0.376942 Fe\n0.500719 0.126558 0.872003 Si\n0.499282 0.873441 0.127997 Si\n0.340901 0.752104 0.566095 Si\n0.659100 0.247894 0.433906 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.448866302561525,
"density_atomic": 0.052176781071839554,
"volume": 191.6561312249506,
"volume_molar": 11.541801997536837,
"formula_full": "Tb4 Fe2 Si4",
"formula_reduced": "Tb2FeSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.5379219,
"spacegroup": 12
},
{
"id": "jvasp-17668",
"created_at": "2022-09-04T14:38:15.916777Z",
"updated_at": "2022-09-04T14:38:15.916792Z",
"structure_string": "Np3 Sn3 Ir3\n1.0\n3.712794 -6.430748 0.000000\n3.712794 6.430748 -0.000000\n0.000000 -0.000000 4.013257\nNp Sn Ir\n3 3 3\ndirect\n0.412038 -0.000000 0.500000 Np\n-0.000000 0.412038 0.500000 Np\n0.587961 0.587961 0.500000 Np\n0.744576 -0.000001 0.000000 Sn\n0.255424 0.255424 0.000000 Sn\n-0.000001 0.744576 0.000000 Sn\n0.333332 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333332 0.000000 Ir\n",
"nsites": 9,
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"elements": [
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],
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"density": 14.243074347520196,
"density_atomic": 0.046962715072748754,
"volume": 191.64139011252496,
"volume_molar": 12.823238074441084,
"formula_full": "Np3 Sn3 Ir3",
"formula_reduced": "NpSnIr",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-30658",
"created_at": "2022-09-04T14:37:32.639967Z",
"updated_at": "2022-09-04T14:37:32.639982Z",
"structure_string": "Mg1 Sb4 O8\n1.0\n3.119821 0.113964 0.916304\n1.568630 6.368003 2.543857\n0.362201 1.293275 10.262687\nMg Sb O\n1 4 8\ndirect\n0.241865 0.144823 0.198442 Mg\n0.601024 0.266502 0.477640 Sb\n0.136636 0.719570 0.132625 Sb\n0.861824 0.371716 0.892745 Sb\n0.397546 0.773154 0.556964 Sb\n0.810112 0.675207 0.720711 O\n0.521076 0.281191 0.802491 O\n0.496703 0.755971 0.249840 O\n0.218888 0.376854 0.288704 O\n0.149600 0.049418 0.601273 O\n0.877173 0.103600 0.088081 O\n0.880507 0.010554 0.406661 O\n0.185212 0.462069 -0.007383 O\n",
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"elements": [
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],
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"density": 5.539782580161677,
"density_atomic": 0.06783517700869762,
"volume": 191.64098294212718,
"volume_molar": 8.877607497401915,
"formula_full": "Mg1 Sb4 O8",
"formula_reduced": "Mg(SbO2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.227167803846154,
"spacegroup": 1
}
]
}