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{
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"results": [
{
"id": "jvasp-117204",
"created_at": "2022-09-04T14:38:51.472323Z",
"updated_at": "2022-09-04T14:38:51.472342Z",
"structure_string": "Lu1 Ti1 Fe11 C1\n1.0\n4.389552 0.000000 -1.752516\n2.207105 5.966694 -0.845375\n0.017636 0.004025 6.417716\nLu Ti Fe C\n1 1 11 1\ndirect\n0.008418 0.991581 0.008417 Lu\n0.631851 0.368148 0.631851 Ti\n0.724654 0.775345 0.224653 Fe\n0.277117 0.222883 0.777117 Fe\n0.498223 0.781321 0.777768 Fe\n0.498222 0.222232 0.218677 Fe\n0.501416 0.997268 0.500431 Fe\n0.001746 0.997268 0.500431 Fe\n0.501416 0.499568 0.002730 Fe\n0.001746 0.499568 0.002731 Fe\n0.353401 0.646598 0.353401 Fe\n0.000286 0.356376 0.356948 Fe\n0.000286 0.643051 0.643623 Fe\n0.501216 0.998783 0.001215 C\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.379521078253427,
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"volume": 168.27091091283478,
"volume_molar": 7.238222223789364,
"formula_full": "Lu1 Ti1 Fe11 C1",
"formula_reduced": "LuTiFe11C",
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{
"id": "jvasp-112626",
"created_at": "2022-09-04T14:38:41.435469Z",
"updated_at": "2022-09-04T14:38:41.435503Z",
"structure_string": "Tb1 Ti1 Fe11 C1\n1.0\n4.445042 -0.000000 -1.796177\n2.236196 5.973498 -0.864247\n0.015514 0.005178 6.436607\nTb Ti Fe C\n1 1 11 1\ndirect\n0.007660 0.992341 0.007659 Tb\n0.631358 0.368642 0.631358 Ti\n0.725758 0.774243 0.225757 Fe\n0.276139 0.223861 0.776139 Fe\n0.497916 0.781091 0.776923 Fe\n0.497917 0.223077 0.218909 Fe\n0.501395 0.997286 0.500271 Fe\n0.001590 0.997286 0.500271 Fe\n0.501395 0.499729 0.002714 Fe\n0.001590 0.499729 0.002714 Fe\n0.355247 0.644754 0.355246 Fe\n0.000379 0.357500 0.358259 Fe\n0.000379 0.641741 0.642500 Fe\n0.501277 0.998723 0.001276 C\n",
"nsites": 14,
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"elements": [
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"Ti",
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"C"
],
"chemical_system": "C-Fe-Tb-Ti",
"density": 8.086547695061906,
"density_atomic": 0.08183629753847538,
"volume": 171.07323304085077,
"volume_molar": 7.358764926002045,
"formula_full": "Tb1 Ti1 Fe11 C1",
"formula_reduced": "TbTiFe11C",
"formula_anonymous": "ABCD11",
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"spacegroup": 44
},
{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Er",
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"Fe",
"C"
],
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"density": 8.169385156944529,
"density_atomic": 0.08185579684802295,
"volume": 171.03248076606,
"volume_molar": 7.357011955037185,
"formula_full": "Er1 Ti1 Fe11 C1",
"formula_reduced": "ErTiFe11C",
"formula_anonymous": "ABCD11",
"energy_above_hull": 4.31663205952381,
"spacegroup": 44
},
{
"id": "jvasp-24326",
"created_at": "2022-09-04T14:38:29.567802Z",
"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O-Rb",
"density": 2.3761825571193995,
"density_atomic": 0.10026878075935881,
"volume": 498.65969867528423,
"volume_molar": 6.005997793523495,
"formula_full": "Rb2 Mg2 As2 H24 O20",
"formula_reduced": "RbMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy_above_hull": 2.7834998320000004,
"spacegroup": 31
},
{
"id": "jvasp-53273",
"created_at": "2022-09-04T14:38:29.351271Z",
"updated_at": "2022-09-04T14:38:29.351301Z",
"structure_string": "Cu2 C2 S2 N2\n1.0\n3.783844 0.019096 10.583023\n1.850763 3.300381 10.583023\n0.032415 0.019096 11.239074\nCu C S N\n2 2 2 2\ndirect\n0.000838 0.000838 0.000838 Cu\n0.500837 0.500839 0.500837 Cu\n0.093603 0.093603 0.093603 C\n0.593602 0.593604 0.593603 C\n0.143791 0.143791 0.143791 S\n0.643790 0.643792 0.643790 S\n0.558107 0.558109 0.558108 N\n0.058108 0.058108 0.058108 N\n",
"nsites": 8,
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"elements": [
"Cu",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-N-S",
"density": 2.917748808709721,
"density_atomic": 0.057786155320449666,
"volume": 138.4414650124494,
"volume_molar": 10.42142486656982,
"formula_full": "Cu2 C2 S2 N2",
"formula_reduced": "CuCSN",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.193165925,
"spacegroup": 160
},
{
"id": "jvasp-18257",
"created_at": "2022-09-04T14:38:09.625464Z",
"updated_at": "2022-09-04T14:38:09.625488Z",
"structure_string": "Ce2 Zn2 Sb2 O2\n1.0\n4.145998 0.000000 -0.000000\n0.000000 4.145998 0.000000\n-0.000000 0.000000 9.579562\nCe Zn Sb O\n2 2 2 2\ndirect\n0.500000 0.000000 0.378969 Ce\n0.000000 0.500000 0.621031 Ce\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.189659 Sb\n0.500000 0.000000 0.810341 Sb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"Sb",
"O"
],
"chemical_system": "Ce-O-Sb-Zn",
"density": 6.923557958333613,
"density_atomic": 0.04858320459596999,
"volume": 164.66595949217407,
"volume_molar": 12.395519830529128,
"formula_full": "Ce2 Zn2 Sb2 O2",
"formula_reduced": "CeZnSbO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.716811375,
"spacegroup": 129
},
{
"id": "jvasp-109402",
"created_at": "2022-09-04T14:38:19.080500Z",
"updated_at": "2022-09-04T14:38:19.080528Z",
"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n5.688247 0.022016 -4.607083\n-1.260515 5.442686 -4.729706\n0.032202 -0.022016 7.319859\nGa Ag Te Se\n2 2 2 2\ndirect\n0.130922 0.880923 0.250000 Ga\n0.369077 0.619077 0.750000 Ga\n0.639401 0.389401 0.250000 Ag\n0.860599 0.110599 0.750001 Ag\n0.250000 0.510323 0.260323 Te\n0.750000 0.989678 0.239677 Te\n0.466242 0.250000 0.716243 Se\n0.033756 0.750000 0.783757 Se\n",
"nsites": 8,
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"elements": [
"Ga",
"Ag",
"Te",
"Se"
],
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"density": 5.6225979413644245,
"density_atomic": 0.03525703030627952,
"volume": 226.90510035881113,
"volume_molar": 17.08068066903359,
"formula_full": "Ga2 Ag2 Te2 Se2",
"formula_reduced": "GaAgTeSe",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.3143251795833334,
"spacegroup": 24
},
{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"P",
"S"
],
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"density": 4.013382208120578,
"density_atomic": 0.0487844974615056,
"volume": 81.99326032119694,
"volume_molar": 12.34437387563927,
"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "jvasp-51680",
"created_at": "2022-09-04T14:38:10.459518Z",
"updated_at": "2022-09-04T14:38:10.459534Z",
"structure_string": "Ca2 H2 Cl2 O2\n1.0\n1.931041 -3.344663 -0.000000\n1.931041 3.344663 0.000000\n0.000000 -0.000000 9.835094\nCa H Cl O\n2 2 2 2\ndirect\n0.666666 0.333333 0.500802 Ca\n0.333333 0.666666 0.000802 Ca\n0.000000 0.000000 0.331994 H\n0.000000 0.000000 0.831993 H\n0.666666 0.333333 0.183727 Cl\n0.333333 0.666666 0.683726 Cl\n0.000000 0.000000 0.431678 O\n0.000000 0.000000 0.931678 O\n",
"nsites": 8,
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"elements": [
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"Cl",
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],
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"density_atomic": 0.06297056869976886,
"volume": 127.04347705897985,
"volume_molar": 9.563421268612593,
"formula_full": "Ca2 H2 Cl2 O2",
"formula_reduced": "CaHClO",
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"spacegroup": 186
},
{
"id": "jvasp-109774",
"created_at": "2022-09-04T14:38:11.008309Z",
"updated_at": "2022-09-04T14:38:11.008336Z",
"structure_string": "Ce1 In1 Cu1 Ag1\n1.0\n4.260776 -0.000000 2.459960\n1.420259 4.017098 2.459960\n-0.000000 -0.000000 4.919920\nCe In Cu Ag\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500001 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Cu\n0.750001 0.750000 0.749999 Ag\n",
"nsites": 4,
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],
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"density_atomic": 0.04750078870320518,
"volume": 84.20912808401631,
"volume_molar": 12.677980564970383,
"formula_full": "Ce1 In1 Cu1 Ag1",
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"spacegroup": 216
},
{
"id": "jvasp-110253",
"created_at": "2022-09-04T14:38:16.502983Z",
"updated_at": "2022-09-04T14:38:16.503003Z",
"structure_string": "Er1 Th1 C1 N1\n1.0\n3.641603 0.000000 0.000000\n0.000000 3.641603 0.000000\n-0.000000 0.000000 5.072753\nEr Th C N\n1 1 1 1\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Th\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "C-Er-N-Th",
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"density_atomic": 0.05946084526707505,
"volume": 67.27115939966127,
"volume_molar": 10.127909774828932,
"formula_full": "Er1 Th1 C1 N1",
"formula_reduced": "ErThCN",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.6878822125,
"spacegroup": 123
},
{
"id": "jvasp-109798",
"created_at": "2022-09-04T14:38:20.182059Z",
"updated_at": "2022-09-04T14:38:20.182084Z",
"structure_string": "Ag1 Sb1 Se1 S1\n1.0\n3.968810 0.000000 0.000000\n0.000000 3.968810 0.000000\n0.000000 0.000000 5.751665\nAg Sb Se S\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 -0.000000 Se\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
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"elements": [
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"Sb",
"Se",
"S"
],
"chemical_system": "Ag-S-Sb-Se",
"density": 6.243776815179694,
"density_atomic": 0.04415153342816764,
"volume": 90.5970798615138,
"volume_molar": 13.639709184274937,
"formula_full": "Ag1 Sb1 Se1 S1",
"formula_reduced": "AgSbSeS",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.115086681666667,
"spacegroup": 123
}
]
}