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{
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{
"id": "jvasp-46087",
"created_at": "2022-09-04T14:38:04.329914Z",
"updated_at": "2022-09-04T14:38:04.329942Z",
"structure_string": "Yb2 Te1 O2\n1.0\n-1.888341 1.888341 7.056781\n1.888341 -1.888341 7.056781\n1.888341 1.888341 -7.056781\nYb Te O\n2 1 2\ndirect\n0.328306 0.328306 0.000000 Yb\n0.671694 0.671694 0.000000 Yb\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"elements": [
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"volume": 100.6531744702306,
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"formula_full": "Yb2 Te1 O2",
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{
"id": "jvasp-108909",
"created_at": "2022-09-04T14:38:10.765831Z",
"updated_at": "2022-09-04T14:38:10.765849Z",
"structure_string": "Tb4 Cd2 Cu4\n1.0\n7.538362 0.000000 0.000000\n0.000000 7.538362 0.000000\n-0.000000 -0.000000 3.692062\nTb Cd Cu\n4 2 4\ndirect\n0.674142 0.174142 0.500000 Tb\n0.325857 0.825857 0.500000 Tb\n0.174142 0.325857 0.500000 Tb\n0.825857 0.674142 0.500000 Tb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.120123 0.620123 -0.000000 Cu\n0.879877 0.379877 -0.000000 Cu\n0.620123 0.879877 -0.000000 Cu\n0.379877 0.120123 -0.000000 Cu\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cd-Cu-Tb",
"density": 8.822405566983427,
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"volume": 209.80844413402033,
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"formula_full": "Tb4 Cd2 Cu4",
"formula_reduced": "Tb2CdCu2",
"formula_anonymous": "AB2C2",
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{
"id": "jvasp-107780",
"created_at": "2022-09-04T14:38:14.529326Z",
"updated_at": "2022-09-04T14:38:14.529350Z",
"structure_string": "Li2 Cu1 O2\n1.0\n3.413523 -0.017908 0.728789\n2.236942 2.578479 0.728789\n-0.017502 -0.007931 5.271903\nLi Cu O\n2 1 2\ndirect\n0.827719 0.827720 0.645148 Li\n0.172280 0.172280 0.354852 Li\n0.499999 0.500000 0.000000 Cu\n0.892742 0.892742 0.258517 O\n0.107257 0.107257 0.741483 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 3.8948888871181544,
"density_atomic": 0.10717470094570535,
"volume": 46.65280104241203,
"volume_molar": 5.6189946945136,
"formula_full": "Li2 Cu1 O2",
"formula_reduced": "Li2CuO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.9219674899999998,
"spacegroup": 12
},
{
"id": "jvasp-17793",
"created_at": "2022-09-04T14:38:14.562675Z",
"updated_at": "2022-09-04T14:38:14.562703Z",
"structure_string": "Yb1 Mn2 Ge2\n1.0\n3.721688 0.000000 -1.304066\n-0.456940 3.693530 -1.304066\n0.047917 0.054211 6.099467\nYb Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750000 0.500000 Mn\n0.750001 0.250000 0.500000 Mn\n0.621678 0.621678 0.243355 Ge\n0.378323 0.378322 0.756645 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Yb",
"density": 8.427547590179861,
"density_atomic": 0.05926242561813289,
"volume": 84.37049189006059,
"volume_molar": 10.161819563047667,
"formula_full": "Yb1 Mn2 Ge2",
"formula_reduced": "Yb(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.898375416551724,
"spacegroup": 139
},
{
"id": "jvasp-17772",
"created_at": "2022-09-04T14:38:14.449214Z",
"updated_at": "2022-09-04T14:38:14.449238Z",
"structure_string": "U1 Fe2 Ge2\n1.0\n3.773998 -0.000000 -1.413385\n-0.529321 3.736693 -1.413385\n-0.072204 -0.083154 5.552526\nU Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250001 0.750000 0.500001 Fe\n0.750001 0.250000 0.500002 Fe\n0.629868 0.629867 0.259736 Ge\n0.370134 0.370133 0.740267 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
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"Ge"
],
"chemical_system": "Fe-Ge-U",
"density": 10.617490387012444,
"density_atomic": 0.06458602267491065,
"volume": 77.41613112123594,
"volume_molar": 9.324216774133987,
"formula_full": "U1 Fe2 Ge2",
"formula_reduced": "U(FeGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.02558978,
"spacegroup": 139
},
{
"id": "jvasp-17832",
"created_at": "2022-09-04T14:38:14.427060Z",
"updated_at": "2022-09-04T14:38:14.427085Z",
"structure_string": "U1 Co2 Ge2\n1.0\n3.740730 0.000000 -1.411277\n-0.532437 3.702644 -1.411277\n0.010625 0.012261 5.691389\nU Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.749999 0.499999 Co\n0.749999 0.250000 0.499999 Co\n0.627163 0.627164 0.254328 Ge\n0.372834 0.372835 0.745671 Ge\n",
"nsites": 5,
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"elements": [
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"Co",
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],
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"density": 10.539973142822237,
"density_atomic": 0.06332435167358615,
"volume": 78.95856598379672,
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"formula_full": "U1 Co2 Ge2",
"formula_reduced": "U(CoGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.95213994,
"spacegroup": 139
},
{
"id": "jvasp-18009",
"created_at": "2022-09-04T14:38:14.229182Z",
"updated_at": "2022-09-04T14:38:14.229203Z",
"structure_string": "Pr1 Fe2 Ge2\n1.0\n3.856576 -0.000000 -1.404032\n-0.511154 3.822552 -1.404032\n-0.060975 -0.069671 5.831127\nPr Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750002 0.250000 0.500001 Fe\n0.250002 0.750000 0.500001 Fe\n0.638487 0.638485 0.276969 Ge\n0.361517 0.361515 0.723033 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.753888389079369,
"density_atomic": 0.05868010848624244,
"volume": 85.20774976365715,
"volume_molar": 10.262661258392002,
"formula_full": "Pr1 Fe2 Ge2",
"formula_reduced": "Pr(FeGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.07080855,
"spacegroup": 139
},
{
"id": "jvasp-17624",
"created_at": "2022-09-04T14:38:14.300579Z",
"updated_at": "2022-09-04T14:38:14.300608Z",
"structure_string": "Pu1 Fe2 Si2\n1.0\n3.714261 -0.000000 -1.373810\n-0.508137 3.679338 -1.373810\n-0.057091 -0.065517 5.553529\nPu Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.633057 0.633058 0.266115 Si\n0.366942 0.366942 0.733885 Si\n",
"nsites": 5,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Pu-Si",
"density": 9.091419203470906,
"density_atomic": 0.06646636385866743,
"volume": 75.22601974484247,
"volume_molar": 9.060433594359614,
"formula_full": "Pu1 Fe2 Si2",
"formula_reduced": "Pu(FeSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.38165764,
"spacegroup": 139
},
{
"id": "jvasp-17976",
"created_at": "2022-09-04T14:38:14.679649Z",
"updated_at": "2022-09-04T14:38:14.679679Z",
"structure_string": "Sr1 Mn2 Ge2\n1.0\n3.813848 -0.000000 -1.398466\n-0.512791 3.779218 -1.398466\n0.191913 0.219712 6.423110\nSr Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.499999 Mn\n0.750000 0.250000 0.499999 Mn\n0.633941 0.633941 0.267880 Ge\n0.366059 0.366059 0.732118 Ge\n",
"nsites": 5,
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"elements": [
"Sr",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Sr",
"density": 5.996410686886094,
"density_atomic": 0.0526746617940528,
"volume": 94.92229906570604,
"volume_molar": 11.432708924729965,
"formula_full": "Sr1 Mn2 Ge2",
"formula_reduced": "Sr(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.965328538551724,
"spacegroup": 139
},
{
"id": "jvasp-17744",
"created_at": "2022-09-04T14:38:14.250281Z",
"updated_at": "2022-09-04T14:38:14.250304Z",
"structure_string": "Pr1 Mn2 Ge2\n1.0\n3.787870 0.000000 -1.338345\n-0.472870 3.758238 -1.338345\n0.066772 0.075699 6.218488\nPr Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750001 0.500000 Mn\n0.750000 0.250000 0.499999 Mn\n0.625466 0.625467 0.250932 Ge\n0.374533 0.374534 0.749067 Ge\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ge-Mn-Pr",
"density": 7.36547759432835,
"density_atomic": 0.05599596526180353,
"volume": 89.2921476864092,
"volume_molar": 10.75459764260529,
"formula_full": "Pr1 Mn2 Ge2",
"formula_reduced": "Pr(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.422125246551724,
"spacegroup": 139
},
{
"id": "jvasp-29783",
"created_at": "2022-09-04T14:38:06.845626Z",
"updated_at": "2022-09-04T14:38:06.845653Z",
"structure_string": "Ni1 H2 O2\n1.0\n3.367314 -0.000379 0.000124\n-1.683985 2.916749 0.000000\n0.000125 0.000072 4.118972\nNi H O\n1 2 2\ndirect\n0.999957 0.999979 0.979906 Ni\n0.666725 0.333364 0.028936 H\n0.333365 0.666682 0.438221 H\n0.666585 0.333292 0.787873 O\n0.333368 0.666684 0.198795 O\n",
"nsites": 5,
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"elements": [
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"H",
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],
"chemical_system": "H-Ni-O",
"density": 3.805602239542306,
"density_atomic": 0.12360234604694074,
"volume": 40.45230660995009,
"volume_molar": 4.872189689435957,
"formula_full": "Ni1 H2 O2",
"formula_reduced": "Ni(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.22817188,
"spacegroup": 156
},
{
"id": "jvasp-18084",
"created_at": "2022-09-04T14:38:12.374626Z",
"updated_at": "2022-09-04T14:38:12.374645Z",
"structure_string": "Nd1 Mn2 Ge2\n1.0\n3.773628 0.000000 -1.329304\n-0.468263 3.744462 -1.329304\n0.058919 0.066745 6.188194\nNd Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250001 0.750000 0.500001 Mn\n0.750001 0.250001 0.500001 Mn\n0.624168 0.624167 0.248335 Ge\n0.375834 0.375834 0.751667 Ge\n",
"nsites": 5,
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"density": 7.527130321096294,
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"volume": 88.11009020418132,
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"formula_full": "Nd1 Mn2 Ge2",
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}
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