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{
"id": "jvasp-100702",
"created_at": "2022-09-04T14:36:39.794728Z",
"updated_at": "2022-09-04T14:36:39.794753Z",
"structure_string": "Dy2 Sb1 O2\n1.0\n3.693730 -0.012423 -6.127191\n-0.296298 3.681848 -6.127191\n0.011502 0.012423 7.154437\nDy Sb O\n2 1 2\ndirect\n0.335119 0.335120 0.000000 Dy\n0.664880 0.664882 0.000001 Dy\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.249999 0.750000 0.500000 O\n",
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"elements": [
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"formula_full": "Dy2 Sb1 O2",
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{
"id": "jvasp-2682",
"created_at": "2022-09-04T14:36:39.800592Z",
"updated_at": "2022-09-04T14:36:39.800610Z",
"structure_string": "K2 Pt1 S2\n1.0\n3.484609 -0.000000 1.065196\n1.270735 5.638693 2.075258\n0.027806 0.011715 6.141288\nK Pt S\n2 1 2\ndirect\n0.806275 0.693726 0.693728 K\n0.193728 0.306273 0.306273 K\n0.000000 0.000000 0.000000 Pt\n0.500002 0.780451 0.219549 S\n0.500002 0.219548 0.780452 S\n",
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"elements": [
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"formula_full": "K2 Pt1 S2",
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},
{
"id": "jvasp-15325",
"created_at": "2022-09-04T14:36:37.967115Z",
"updated_at": "2022-09-04T14:36:37.967147Z",
"structure_string": "Ho1 Si2 Pd2\n1.0\n3.881890 0.000000 -1.488207\n-0.570536 3.839734 -1.488207\n-0.012013 -0.013930 5.775595\nHo Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.616613 0.616613 0.233226 Si\n0.383387 0.383386 0.766773 Si\n0.750000 0.250000 0.500000 Pd\n0.250000 0.749999 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Si",
"Pd"
],
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"density": 8.385939347593657,
"density_atomic": 0.058189097057505086,
"volume": 85.92675007585656,
"volume_molar": 10.349259680122978,
"formula_full": "Ho1 Si2 Pd2",
"formula_reduced": "Ho(SiPd)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.1672488333333333,
"spacegroup": 139
},
{
"id": "jvasp-92638",
"created_at": "2022-09-04T14:36:38.300205Z",
"updated_at": "2022-09-04T14:36:38.300214Z",
"structure_string": "Nd1 Ge2 Au2\n1.0\n4.469470 -0.000000 -0.000000\n-0.000000 4.469470 -0.000000\n-2.234735 -2.234735 5.244814\nNd Ge Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.617484 0.617484 0.234967 Ge\n0.382517 0.382517 0.765032 Ge\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
"nsites": 5,
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"elements": [
"Nd",
"Ge",
"Au"
],
"chemical_system": "Au-Ge-Nd",
"density": 10.83220738180308,
"density_atomic": 0.04772301354567647,
"volume": 104.77125454817347,
"volume_molar": 12.618944849817817,
"formula_full": "Nd1 Ge2 Au2",
"formula_reduced": "Nd(GeAu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-2994",
"created_at": "2022-09-04T14:36:38.523805Z",
"updated_at": "2022-09-04T14:36:38.523831Z",
"structure_string": "Ca1 Mg2 Sb2\n1.0\n2.331295 -4.037921 0.000000\n2.331295 4.037921 0.000000\n0.000000 0.000000 7.541484\nCa Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.368473 Mg\n0.333334 0.666668 0.631527 Mg\n0.333334 0.666668 0.243201 Sb\n0.666668 0.333334 0.756799 Sb\n",
"nsites": 5,
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"elements": [
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"Mg",
"Sb"
],
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"density": 3.885235285033992,
"density_atomic": 0.035215036634095316,
"volume": 141.98480188883244,
"volume_molar": 17.101049255105256,
"formula_full": "Ca1 Mg2 Sb2",
"formula_reduced": "Ca(MgSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0709681439999997,
"spacegroup": 164
},
{
"id": "jvasp-103131",
"created_at": "2022-09-04T14:36:38.303194Z",
"updated_at": "2022-09-04T14:36:38.303213Z",
"structure_string": "Mg1 Al2 Ge2\n1.0\n4.124640 0.000000 -0.000000\n-2.062321 3.572043 0.000000\n-0.000000 0.000000 6.840400\nMg Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.368665 Al\n0.333333 0.666666 0.631335 Al\n0.666667 0.333333 0.760295 Ge\n0.333333 0.666666 0.239705 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Ge-Mg",
"density": 3.6832891224899442,
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"volume": 100.7822908028926,
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"formula_full": "Mg1 Al2 Ge2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-15465",
"created_at": "2022-09-04T14:36:39.530675Z",
"updated_at": "2022-09-04T14:36:39.530701Z",
"structure_string": "Ce2 Te1 O2\n1.0\n3.866263 0.000000 -1.162485\n-0.349529 3.850431 -1.162485\n-0.016310 -0.017858 6.956322\nCe Te O\n2 1 2\ndirect\n0.654997 0.654997 0.309995 Ce\n0.345003 0.345003 0.690006 Ce\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 O\n0.749999 0.250000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Te",
"O"
],
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"volume": 103.3967045661532,
"volume_molar": 12.453390180350185,
"formula_full": "Ce2 Te1 O2",
"formula_reduced": "Ce2TeO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15208",
"created_at": "2022-09-04T14:36:38.446896Z",
"updated_at": "2022-09-04T14:36:38.446926Z",
"structure_string": "Er1 Ni2 P2\n1.0\n3.618576 -0.000000 -1.377116\n-0.524088 3.580423 -1.377116\n-0.008890 -0.010287 5.419368\nEr Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750001 0.249999 0.499999 Ni\n0.250000 0.749999 0.499999 Ni\n0.622457 0.622456 0.244914 P\n0.377543 0.377542 0.755084 P\n",
"nsites": 5,
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"elements": [
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"Ni",
"P"
],
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"density": 8.208866574624558,
"density_atomic": 0.07131549655805228,
"volume": 70.11098907416142,
"volume_molar": 8.444364900548445,
"formula_full": "Er1 Ni2 P2",
"formula_reduced": "Er(NiP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.80159916,
"spacegroup": 139
},
{
"id": "jvasp-100850",
"created_at": "2022-09-04T14:36:38.466859Z",
"updated_at": "2022-09-04T14:36:38.466880Z",
"structure_string": "Bi2 Te1 Se2\n1.0\n4.146808 -0.022000 9.368534\n1.963047 3.652800 9.368534\n-0.037022 -0.022000 10.245198\nBi Te Se\n2 1 2\ndirect\n0.395586 0.395586 0.395585 Bi\n0.601283 0.601283 0.601281 Bi\n0.789617 0.789616 0.789614 Te\n0.997516 0.997514 0.997512 Se\n0.216002 0.216002 0.216001 Se\n",
"nsites": 5,
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"elements": [
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"Te",
"Se"
],
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"density": 7.423666310610928,
"density_atomic": 0.031775112763005375,
"volume": 157.35585384991367,
"volume_molar": 18.952382025883363,
"formula_full": "Bi2 Te1 Se2",
"formula_reduced": "Bi2TeSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.09741662,
"spacegroup": 160
},
{
"id": "jvasp-86878",
"created_at": "2022-09-04T14:36:17.152393Z",
"updated_at": "2022-09-04T14:36:17.152410Z",
"structure_string": "Np1 Mn2 Si2\n1.0\n3.633910 0.000000 -1.373830\n-0.519388 3.596601 -1.373830\n0.071191 0.082209 5.681237\nNp Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Mn\n0.249999 0.750000 0.500000 Mn\n0.381065 0.381066 0.762130 Si\n0.618934 0.618935 0.237870 Si\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
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"density": 8.914990137537936,
"density_atomic": 0.06660180265886352,
"volume": 75.07304307677907,
"volume_molar": 9.042008653798142,
"formula_full": "Np1 Mn2 Si2",
"formula_reduced": "Np(MnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.613524336551723,
"spacegroup": 139
},
{
"id": "jvasp-16106",
"created_at": "2022-09-04T14:36:38.507798Z",
"updated_at": "2022-09-04T14:36:38.507832Z",
"structure_string": "Tb1 Cr2 Si2\n1.0\n3.648937 -0.000000 -1.261188\n-0.435906 3.622806 -1.261188\n0.039210 0.044210 6.022691\nTb Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750001 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.616069 0.616070 0.232139 Si\n0.383930 0.383931 0.767861 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.621315910065266,
"density_atomic": 0.062481866617621194,
"volume": 80.02321746562379,
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"formula_full": "Tb1 Cr2 Si2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-100054",
"created_at": "2022-09-04T14:36:21.935800Z",
"updated_at": "2022-09-04T14:36:21.935833Z",
"structure_string": "Ca2 Pd1 N2\n1.0\n3.417370 0.000000 -0.919687\n-0.247468 3.408396 -0.919538\n0.003538 0.004249 6.822115\nCa Pd N\n2 1 2\ndirect\n0.155383 0.155383 0.810766 Ca\n0.844617 0.844618 0.189234 Ca\n0.500000 0.500001 0.500000 Pd\n0.652930 0.652919 0.805860 N\n0.347070 0.347083 0.194140 N\n",
"nsites": 5,
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],
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"density": 4.482883224066101,
"density_atomic": 0.0629028129891274,
"volume": 79.48770114405278,
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"formula_full": "Ca2 Pd1 N2",
"formula_reduced": "Ca2PdN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
}
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}