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{
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{
"id": "jvasp-86175",
"created_at": "2022-09-04T14:35:57.870859Z",
"updated_at": "2022-09-04T14:35:57.870881Z",
"structure_string": "K2 W1 Cl6\n1.0\n5.980474 -0.000000 3.452828\n1.993492 5.638444 3.452828\n0.000000 -0.000000 6.905656\nK W Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.000000 0.000000 0.000000 W\n0.244561 0.755439 0.755440 Cl\n0.755439 0.244561 0.755440 Cl\n0.244561 0.244561 0.755440 Cl\n0.244561 0.755439 0.244562 Cl\n0.755439 0.755439 0.244562 Cl\n0.755439 0.244561 0.244561 Cl\n",
"nsites": 9,
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"volume": 232.8626409540977,
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"formula_full": "K2 W1 Cl6",
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{
"id": "jvasp-18463",
"created_at": "2022-09-04T14:36:56.957022Z",
"updated_at": "2022-09-04T14:36:56.957038Z",
"structure_string": "Ti1 Br2\n1.0\n1.866824 -3.233433 0.000000\n1.866824 3.233433 -0.000000\n0.000000 0.000000 6.359038\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.750682 Br\n0.666666 0.333332 0.249319 Br\n",
"nsites": 3,
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"elements": [
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"density": 4.492050797903942,
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"volume": 76.76949041116549,
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"formula_full": "Ti1 Br2",
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"spacegroup": 164
},
{
"id": "jvasp-5386",
"created_at": "2022-09-04T14:38:13.198055Z",
"updated_at": "2022-09-04T14:38:13.198072Z",
"structure_string": "Ti1 Br2\n1.0\n1.867133 -3.233968 -0.000000\n1.867133 3.233968 0.000000\n0.000000 0.000000 6.354524\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.750557 Br\n0.666666 0.333332 0.249442 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Ti",
"density": 4.49375430286474,
"density_atomic": 0.03909284357104976,
"volume": 76.74038841783442,
"volume_molar": 15.40471403430909,
"formula_full": "Ti1 Br2",
"formula_reduced": "TiBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7117488477777776,
"spacegroup": 164
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Sb-Se",
"density": 5.408287678178538,
"density_atomic": 0.034619875054783415,
"volume": 462.16226877425675,
"volume_molar": 17.395038978247044,
"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.7118487825000002,
"spacegroup": 12
},
{
"id": "jvasp-41773",
"created_at": "2022-09-04T14:37:31.735049Z",
"updated_at": "2022-09-04T14:37:31.735072Z",
"structure_string": "Li1 Pd1 Au2\n1.0\n-0.000000 3.185999 3.185999\n3.185999 0.000000 3.185999\n3.185999 3.185999 -0.000000\nLi Pd Au\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Li\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pd",
"Au"
],
"chemical_system": "Au-Li-Pd",
"density": 13.02392960699448,
"density_atomic": 0.06184336186337454,
"volume": 64.6795368084431,
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"formula_full": "Li1 Pd1 Au2",
"formula_reduced": "LiPdAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7119377100000002,
"spacegroup": 225
},
{
"id": "jvasp-18119",
"created_at": "2022-09-04T14:38:09.400215Z",
"updated_at": "2022-09-04T14:38:09.400242Z",
"structure_string": "Y3 Ag3 Pb3\n1.0\n3.789170 -6.563036 0.000000\n3.789170 6.563036 0.000000\n-0.000000 0.000000 4.473695\nY Ag Pb\n3 3 3\ndirect\n-0.000000 0.421180 0.500001 Y\n0.578820 0.578820 0.500001 Y\n0.421180 -0.000000 0.500001 Y\n-0.000000 0.749169 0.000000 Ag\n0.250831 0.250831 0.000000 Ag\n0.749169 -0.000000 0.000000 Ag\n0.000000 0.000000 0.500001 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.000000 Pb\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Ag-Pb-Y",
"density": 9.044375314588315,
"density_atomic": 0.040448019804397765,
"volume": 222.5078024467705,
"volume_molar": 14.888592294808051,
"formula_full": "Y3 Ag3 Pb3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-35074",
"created_at": "2022-09-04T14:37:45.109677Z",
"updated_at": "2022-09-04T14:37:45.109685Z",
"structure_string": "Sm2 Se4\n1.0\n4.129730 -0.000000 -0.000000\n-0.000000 4.129730 0.000000\n0.000000 0.000000 8.451767\nSm Se\n2 4\ndirect\n0.500000 0.000000 0.726260 Sm\n0.000000 0.500000 0.273740 Sm\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.368430 Se\n0.000000 0.500000 0.631570 Se\n",
"nsites": 6,
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"elements": [
"Sm",
"Se"
],
"chemical_system": "Se-Sm",
"density": 7.102865818645764,
"density_atomic": 0.04162559145003831,
"volume": 144.14209602767045,
"volume_molar": 14.467399862001137,
"formula_full": "Sm2 Se4",
"formula_reduced": "SmSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7121418694444444,
"spacegroup": 129
},
{
"id": "jvasp-91604",
"created_at": "2022-09-04T14:35:49.583013Z",
"updated_at": "2022-09-04T14:35:49.583042Z",
"structure_string": "Sr3 Ca1 O4\n1.0\n5.098871 -0.000000 -0.000000\n-0.000000 5.098871 -0.000000\n0.000000 0.000000 5.098871\nSr Ca O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"Ca",
"O"
],
"chemical_system": "Ca-O-Sr",
"density": 4.596390016445046,
"density_atomic": 0.06034869917545517,
"volume": 132.56292363056824,
"volume_molar": 9.978907320755152,
"formula_full": "Sr3 Ca1 O4",
"formula_reduced": "Sr3CaO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.71243041875,
"spacegroup": 221
},
{
"id": "jvasp-64497",
"created_at": "2022-09-04T14:36:14.016083Z",
"updated_at": "2022-09-04T14:36:14.016107Z",
"structure_string": "Ba4 Li1 Co1\n1.0\n-0.000000 5.024921 5.024921\n5.024921 0.000000 5.024921\n5.024921 5.024921 0.000000\nBa Li Co\n4 1 1\ndirect\n0.128819 0.623727 0.623727 Ba\n0.623727 0.623727 0.623727 Ba\n0.623727 0.128819 0.623727 Ba\n0.623727 0.623727 0.128819 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Co\n",
"nsites": 6,
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"elements": [
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"Li",
"Co"
],
"chemical_system": "Ba-Co-Li",
"density": 4.025641941348627,
"density_atomic": 0.02364468538807982,
"volume": 253.75681264191516,
"volume_molar": 25.469320742309343,
"formula_full": "Ba4 Li1 Co1",
"formula_reduced": "Ba4LiCo",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7124391299999999,
"spacegroup": 216
},
{
"id": "jvasp-12941",
"created_at": "2022-09-04T14:36:55.249574Z",
"updated_at": "2022-09-04T14:36:55.249590Z",
"structure_string": "Zr2 Te4 Br10\n1.0\n7.897536 0.050234 -3.776833\n-2.998642 7.577999 -3.196894\n-0.117528 -0.052984 9.239114\nZr Te Br\n2 4 10\ndirect\n0.815248 0.815247 0.000001 Zr\n0.184753 0.184753 0.000000 Zr\n0.833008 0.333008 0.500000 Te\n0.166992 0.666992 0.500000 Te\n0.798456 0.568126 0.366582 Te\n0.201545 0.431874 0.633418 Te\n0.410354 0.149336 0.898908 Br\n0.250428 0.511445 0.101092 Br\n0.589647 0.850664 0.101092 Br\n0.749573 0.488555 0.898909 Br\n0.411406 0.252172 0.340575 Br\n0.911598 0.070831 0.659426 Br\n0.084615 0.834205 0.918820 Br\n0.915385 0.165795 0.081181 Br\n0.088403 0.929169 0.340575 Br\n0.588595 0.747828 0.659426 Br\n",
"nsites": 16,
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"elements": [
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"Te",
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],
"chemical_system": "Br-Te-Zr",
"density": 4.512068628342996,
"density_atomic": 0.029141396574597363,
"volume": 549.0471247334538,
"volume_molar": 20.665244181363352,
"formula_full": "Zr2 Te4 Br10",
"formula_reduced": "ZrTe2Br5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.7126200697916668,
"spacegroup": 12
},
{
"id": "jvasp-11449",
"created_at": "2022-09-04T14:37:27.730272Z",
"updated_at": "2022-09-04T14:37:27.730302Z",
"structure_string": "Tl8 Ge2 S8\n1.0\n7.334358 0.000888 2.148429\n2.205015 8.168447 0.912033\n-0.019583 0.022622 8.509790\nTl Ge S\n8 2 8\ndirect\n0.496654 0.598657 0.372469 Tl\n0.593837 0.990481 0.246363 Tl\n0.093837 0.246363 0.990480 Tl\n0.564328 0.403690 0.984155 Tl\n0.064328 0.984155 0.403689 Tl\n0.580221 0.782787 0.792563 Tl\n0.080221 0.792563 0.782786 Tl\n-0.003346 0.372470 0.598657 Tl\n0.039370 0.621479 0.201585 Ge\n0.539370 0.201586 0.621478 Ge\n0.355285 0.044058 0.603287 S\n0.848336 0.723286 0.440884 S\n0.348336 0.440885 0.723286 S\n0.722534 0.251624 0.372702 S\n0.222534 0.372702 0.251624 S\n0.712742 0.083157 0.798372 S\n0.855285 0.603287 0.044058 S\n0.212741 0.798372 0.083157 S\n",
"nsites": 18,
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],
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"density": 6.63056187025168,
"density_atomic": 0.03528671219959163,
"volume": 510.10703117328995,
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"formula_full": "Tl8 Ge2 S8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 9
},
{
"id": "jvasp-18575",
"created_at": "2022-09-04T14:37:02.558266Z",
"updated_at": "2022-09-04T14:37:02.558277Z",
"structure_string": "Rb2 W1 Cl6\n1.0\n6.234868 0.000000 3.599703\n2.078289 5.878290 3.599703\n-0.000000 -0.000000 7.199405\nRb W Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 W\n0.765164 0.234835 0.234834 Cl\n0.765164 0.234835 0.765164 Cl\n0.234835 0.765164 0.234835 Cl\n0.234835 0.765164 0.765164 Cl\n0.234835 0.234835 0.765164 Cl\n0.765165 0.765164 0.234834 Cl\n",
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"volume": 263.8608009876656,
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"formula_full": "Rb2 W1 Cl6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
}
]
}