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{
"id": "jvasp-2409",
"created_at": "2022-09-04T14:36:58.097838Z",
"updated_at": "2022-09-04T14:36:58.097866Z",
"structure_string": "Rb2 Hg1 O2\n1.0\n3.975126 -0.000000 -1.109566\n-0.309710 3.963042 -1.109566\n0.020729 0.022412 7.749681\nRb Hg O\n2 1 2\ndirect\n0.666995 0.666994 0.333987 Rb\n0.333006 0.333005 0.666012 Rb\n0.000000 0.000000 0.000000 Hg\n0.860782 0.860781 0.721563 O\n0.139219 0.139218 0.278436 O\n",
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{
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"created_at": "2022-09-04T14:36:38.783223Z",
"updated_at": "2022-09-04T14:36:38.783246Z",
"structure_string": "Ba1 Sr2 N2\n1.0\n4.277754 -0.000933 -0.001660\n-2.139716 3.630572 0.023018\n0.000634 0.054708 7.465447\nBa Sr N\n1 2 2\ndirect\n0.046776 -0.001022 0.500003 Ba\n0.659672 0.334756 0.148515 Sr\n0.325119 0.665583 0.851510 Sr\n0.654377 0.340935 0.754211 N\n0.314111 0.659750 0.245763 N\n",
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"volume": 115.92347975018588,
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{
"id": "jvasp-86420",
"created_at": "2022-09-04T14:36:13.743033Z",
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"structure_string": "Sc4 Fe2 Si4\n1.0\n3.872834 -0.000000 0.929309\n1.871506 4.932224 0.735167\n-0.000227 -0.049041 8.535493\nSc Fe Si\n4 2 4\ndirect\n0.814749 0.263021 0.107480 Sc\n0.000812 0.670365 0.328013 Sc\n0.185251 0.736978 0.892521 Sc\n0.999188 0.329635 0.671987 Sc\n0.728601 0.915871 0.626925 Fe\n0.271398 0.084129 0.373075 Fe\n0.491513 0.142857 0.874115 Si\n0.352500 0.728757 0.566242 Si\n0.508486 0.857143 0.125885 Si\n0.647499 0.271243 0.433758 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"chemical_system": "Fe-Sc-Si",
"density": 4.11175749185116,
"density_atomic": 0.06131295307641535,
"volume": 163.09767346447714,
"volume_molar": 9.821971472315981,
"formula_full": "Sc4 Fe2 Si4",
"formula_reduced": "Sc2FeSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.02160064,
"spacegroup": 12
},
{
"id": "jvasp-96900",
"created_at": "2022-09-04T14:36:32.472158Z",
"updated_at": "2022-09-04T14:36:32.472184Z",
"structure_string": "Ce2 Ge4 Pt4\n1.0\n4.402674 -0.000000 -0.000000\n0.000000 4.402674 -0.000000\n-0.000000 -0.000000 9.948323\nCe Ge Pt\n2 4 4\ndirect\n0.749999 0.749999 0.249823 Ce\n0.250000 0.250000 0.750177 Ce\n0.250000 0.749999 0.500000 Ge\n0.250000 0.250000 0.130320 Ge\n0.749999 0.250000 0.500000 Ge\n0.749999 0.749999 0.869680 Ge\n0.749999 0.250000 0.000000 Pt\n0.749999 0.749999 0.623732 Pt\n0.250000 0.250000 0.376268 Pt\n0.250000 0.749999 0.000000 Pt\n",
"nsites": 10,
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"elements": [
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"Ge",
"Pt"
],
"chemical_system": "Ce-Ge-Pt",
"density": 11.63490003781934,
"density_atomic": 0.0518581553934868,
"volume": 192.8337003914328,
"volume_molar": 11.612716870288756,
"formula_full": "Ce2 Ge4 Pt4",
"formula_reduced": "Ce(GePt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.74849204,
"spacegroup": 129
},
{
"id": "jvasp-96770",
"created_at": "2022-09-04T14:36:32.920832Z",
"updated_at": "2022-09-04T14:36:32.920854Z",
"structure_string": "Ca4 Si2 Ir4\n1.0\n5.618137 0.047739 0.891781\n2.592117 4.984643 0.891781\n0.042499 0.026049 7.330265\nCa Si Ir\n4 2 4\ndirect\n0.721916 0.986944 0.139132 Ca\n0.013055 0.278085 0.360868 Ca\n0.278085 0.013055 0.860869 Ca\n0.986946 0.721915 0.639132 Ca\n0.570899 0.429102 0.750000 Si\n0.429103 0.570898 0.250000 Si\n0.777004 0.489495 0.989714 Ir\n0.510506 0.222997 0.510286 Ir\n0.222998 0.510505 0.010286 Ir\n0.489496 0.777003 0.489714 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Si",
"Ir"
],
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"density": 8.016127696564991,
"density_atomic": 0.04899193216988818,
"volume": 204.11524014450447,
"volume_molar": 12.292107074114085,
"formula_full": "Ca4 Si2 Ir4",
"formula_reduced": "Ca2SiIr2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.289968328,
"spacegroup": 15
},
{
"id": "jvasp-13020",
"created_at": "2022-09-04T14:36:36.357904Z",
"updated_at": "2022-09-04T14:36:36.357926Z",
"structure_string": "Cu4 Pb2 O4\n1.0\n5.161516 -0.046815 -2.807310\n-1.617962 4.901596 -2.807310\n0.022132 0.030321 6.105979\nCu Pb O\n4 2 4\ndirect\n0.500001 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.377621 0.622381 0.250001 Pb\n0.622380 0.377621 0.750001 Pb\n0.006193 0.646580 0.290877 O\n0.353422 0.993809 0.209124 O\n0.993809 0.353422 0.709124 O\n0.646580 0.006193 0.790877 O\n",
"nsites": 10,
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"elements": [
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"Pb",
"O"
],
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"density": 7.853263335883544,
"density_atomic": 0.06455725512404553,
"volume": 154.90125750831865,
"volume_molar": 9.328371766161016,
"formula_full": "Cu4 Pb2 O4",
"formula_reduced": "Cu2PbO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 15
},
{
"id": "jvasp-97023",
"created_at": "2022-09-04T14:36:33.248084Z",
"updated_at": "2022-09-04T14:36:33.248108Z",
"structure_string": "Ba2 Fe4 As4\n1.0\n3.961794 0.000000 -0.000000\n0.000000 3.961794 -0.000000\n0.000000 -0.000000 12.639004\nBa Fe As\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.499999 0.499999 0.500000 Ba\n0.499999 0.000000 0.250000 Fe\n0.000000 0.499999 0.750000 Fe\n0.499999 0.000000 0.750000 Fe\n0.000000 0.499999 0.250000 Fe\n0.000000 0.000000 0.346220 As\n0.499999 0.499999 0.846220 As\n0.000000 0.000000 0.653780 As\n0.499999 0.499999 0.153780 As\n",
"nsites": 10,
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"elements": [
"Ba",
"Fe",
"As"
],
"chemical_system": "As-Ba-Fe",
"density": 6.6773349914637325,
"density_atomic": 0.050408452929327566,
"volume": 198.37942683977937,
"volume_molar": 11.946688323172731,
"formula_full": "Ba2 Fe4 As4",
"formula_reduced": "Ba(FeAs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.280266094,
"spacegroup": 139
},
{
"id": "jvasp-76232",
"created_at": "2022-09-04T14:36:32.918863Z",
"updated_at": "2022-09-04T14:36:32.918892Z",
"structure_string": "Y4 Mg2 Cu4\n1.0\n3.710795 0.000000 0.000000\n0.000000 7.624794 0.000000\n-0.000000 -0.000000 7.624794\nY Mg Cu\n4 2 4\ndirect\n0.499999 0.330172 0.830172 Y\n0.499999 0.169828 0.330172 Y\n0.499999 0.830172 0.669828 Y\n0.499999 0.669828 0.169828 Y\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.876117 0.376117 Cu\n0.000000 0.623883 0.876117 Cu\n0.000000 0.123883 0.623883 Cu\n0.000000 0.376117 0.123883 Cu\n",
"nsites": 10,
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"elements": [
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"Mg",
"Cu"
],
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"density": 5.067890289013232,
"density_atomic": 0.04635288904458124,
"volume": 215.73628324185378,
"volume_molar": 12.991942647216726,
"formula_full": "Y4 Mg2 Cu4",
"formula_reduced": "Y2MgCu2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.0202692676923075,
"spacegroup": 127
},
{
"id": "jvasp-92724",
"created_at": "2022-09-04T14:36:33.022424Z",
"updated_at": "2022-09-04T14:36:33.022450Z",
"structure_string": "Sr1 Al2 Ge2\n1.0\n-2.128511 -3.686718 -0.000015\n-2.128526 3.686726 -0.000007\n-0.000039 -0.000016 -7.458010\nSr Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333350 0.666680 0.625910 Al\n0.666651 0.333320 0.374091 Al\n0.333321 0.666655 0.270479 Ge\n0.666680 0.333346 0.729522 Ge\n",
"nsites": 5,
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"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Ge-Sr",
"density": 4.069611703125221,
"density_atomic": 0.042716850775023296,
"volume": 117.0498271591575,
"volume_molar": 14.097810701722349,
"formula_full": "Sr1 Al2 Ge2",
"formula_reduced": "Sr(AlGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.8424047619999999,
"spacegroup": 164
},
{
"id": "jvasp-15788",
"created_at": "2022-09-04T14:36:32.263482Z",
"updated_at": "2022-09-04T14:36:32.263504Z",
"structure_string": "Ba1 B2 Rh2\n1.0\n3.731442 0.000000 -1.226402\n-0.403079 3.709608 -1.226402\n0.021194 0.023621 6.354314\nBa B Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.681271 0.681272 0.362542 B\n0.318727 0.318728 0.637457 B\n0.249999 0.750000 0.500000 Rh\n0.749999 0.250000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.056706189020168656,
"volume": 88.17379701220361,
"volume_molar": 10.619900339023152,
"formula_full": "Ba1 B2 Rh2",
"formula_reduced": "Ba(BRh)2",
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"spacegroup": 139
},
{
"id": "jvasp-98373",
"created_at": "2022-09-04T14:36:10.394986Z",
"updated_at": "2022-09-04T14:36:10.395015Z",
"structure_string": "Tl2 Zn4 Sb4\n1.0\n6.830440 0.085750 -1.899458\n-3.925207 5.590617 -1.899458\n-0.043888 -0.085750 7.089493\nTl Zn Sb\n2 4 4\ndirect\n0.769850 0.769850 -0.000000 Tl\n0.269840 0.269840 -0.000000 Tl\n0.770621 0.986880 0.499996 Zn\n0.986880 0.486883 0.216258 Zn\n0.486883 0.270625 0.500002 Zn\n0.270624 0.770622 0.783741 Zn\n0.833855 0.641597 0.500001 Sb\n0.333854 0.833856 0.192258 Sb\n0.641597 0.141595 0.807741 Sb\n0.141595 0.333854 0.499998 Sb\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.094855890748503,
"density_atomic": 0.03691433239174706,
"volume": 270.89749027225264,
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"formula_full": "Tl2 Zn4 Sb4",
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},
{
"id": "jvasp-50253",
"created_at": "2022-09-04T14:36:33.449682Z",
"updated_at": "2022-09-04T14:36:33.449704Z",
"structure_string": "Tb2 Sb1 O2\n1.0\n-1.931987 1.931987 6.651223\n1.931987 -1.931987 6.651223\n1.931987 1.931987 -6.651223\nTb Sb O\n2 1 2\ndirect\n0.335457 0.335457 0.000000 Tb\n0.664542 0.664542 0.000000 Tb\n0.000000 0.000000 0.000000 Sb\n0.750001 0.250000 0.500001 O\n0.250000 0.750001 0.500001 O\n",
"nsites": 5,
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],
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"volume": 99.30472198416926,
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"formula_full": "Tb2 Sb1 O2",
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"formula_anonymous": "AB2C2",
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}
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}