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{
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{
"id": "jvasp-90555",
"created_at": "2022-09-04T14:36:09.595042Z",
"updated_at": "2022-09-04T14:36:09.595066Z",
"structure_string": "La2 Ni2 P2 O2\n1.0\n4.042167 -0.000000 0.000000\n0.000000 4.042167 0.000000\n-0.000000 -0.000000 8.168574\nLa Ni P O\n2 2 2 2\ndirect\n0.750001 0.750001 0.847580 La\n0.250000 0.250000 0.152419 La\n0.750001 0.250000 0.500000 Ni\n0.250000 0.750001 0.500000 Ni\n0.750001 0.750001 0.372896 P\n0.250000 0.250000 0.627103 P\n0.750001 0.250000 0.000000 O\n0.250000 0.750001 0.000000 O\n",
"nsites": 8,
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],
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"formula_full": "La2 Ni2 P2 O2",
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{
"id": "jvasp-99952",
"created_at": "2022-09-04T14:36:31.507652Z",
"updated_at": "2022-09-04T14:36:31.507683Z",
"structure_string": "Mn1 Ni1 Sn1 Pd1\n1.0\n3.829735 0.000000 2.211098\n1.276578 3.610709 2.211098\n0.000000 -0.000000 4.422196\nMn Ni Sn Pd\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.749999 0.750000 0.750001 Ni\n0.500000 0.500000 0.500001 Sn\n0.250000 0.250000 0.250000 Pd\n",
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"elements": [
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"volume_molar": 9.206405735876373,
"formula_full": "Mn1 Ni1 Sn1 Pd1",
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},
{
"id": "jvasp-105415",
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"updated_at": "2022-09-04T14:36:31.303000Z",
"structure_string": "Sc1 Co1 Ni1 Sn1\n1.0\n3.804537 -0.000000 2.196550\n1.268179 3.586952 2.196550\n-0.000000 -0.000000 4.393101\nSc Co Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750001 0.750000 0.749999 Co\n0.250000 0.250000 0.250000 Ni\n0.500001 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"Sn"
],
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"density_atomic": 0.06672082783239427,
"volume": 59.951294520028746,
"volume_molar": 9.025878358595744,
"formula_full": "Sc1 Co1 Ni1 Sn1",
"formula_reduced": "ScCoNiSn",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.7138550625000004,
"spacegroup": 216
},
{
"id": "jvasp-3222",
"created_at": "2022-09-04T14:36:17.235041Z",
"updated_at": "2022-09-04T14:36:17.235073Z",
"structure_string": "Pr2 Zn2 P2 O2\n1.0\n3.957608 0.003619 9.977058\n1.909492 3.466483 9.977058\n0.006119 0.003619 10.733327\nPr Zn P O\n2 2 2 2\ndirect\n0.618406 0.618406 0.618406 Pr\n0.381594 0.381594 0.381594 Pr\n0.196376 0.196376 0.196376 Zn\n0.803624 0.803624 0.803624 Zn\n0.114482 0.114482 0.114482 P\n0.885519 0.885518 0.885519 P\n0.694984 0.694984 0.694984 O\n0.305016 0.305016 0.305016 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "O-P-Pr-Zn",
"density": 5.726671676350508,
"density_atomic": 0.05446223464085611,
"volume": 146.89077766924044,
"volume_molar": 11.05746174337538,
"formula_full": "Pr2 Zn2 P2 O2",
"formula_reduced": "PrZnPO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.8906948125,
"spacegroup": 166
},
{
"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,
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"elements": [
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"Mg",
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],
"chemical_system": "As-H-Mg-O-Rb",
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"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",
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"spacegroup": 31
},
{
"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,
"nelements": 4,
"elements": [
"Tb",
"Ti",
"Fe",
"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",
"energy_above_hull": 4.322633373809524,
"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,
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"elements": [
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],
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"density": 8.169385156944529,
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},
{
"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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"Fe",
"C"
],
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"density": 8.379521078253427,
"density_atomic": 0.08319916926849034,
"volume": 168.27091091283478,
"volume_molar": 7.238222223789364,
"formula_full": "Lu1 Ti1 Fe11 C1",
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},
{
"id": "jvasp-32793",
"created_at": "2022-09-04T14:38:07.677070Z",
"updated_at": "2022-09-04T14:38:07.677080Z",
"structure_string": "Nb2 As2 P2 Cl26\n1.0\n9.294708 0.122786 0.000000\n-4.088701 8.348006 -0.000000\n0.000000 0.000000 11.413485\nNb As P Cl\n2 2 2 26\ndirect\n0.789744 0.210256 0.501994 Nb\n0.210256 0.789744 0.001994 Nb\n0.452395 0.547606 0.852869 As\n0.547606 0.452395 0.352869 As\n0.864998 0.135003 0.036505 P\n0.135003 0.864998 0.536505 P\n0.089179 0.910822 0.876255 Cl\n0.977483 0.682025 0.118682 Cl\n0.916637 0.761142 0.596821 Cl\n0.083363 0.238859 0.096820 Cl\n0.334187 0.665814 0.121477 Cl\n0.132304 0.867697 0.364931 Cl\n0.103966 0.555384 0.879298 Cl\n0.665814 0.334187 0.621477 Cl\n0.896034 0.444616 0.379298 Cl\n0.625457 0.713459 0.369844 Cl\n0.713459 0.625457 0.869844 Cl\n0.444616 0.896035 0.879298 Cl\n0.761142 0.916637 0.096820 Cl\n0.444622 0.555379 0.656735 Cl\n0.910822 0.089179 0.376254 Cl\n0.682025 0.977483 0.618682 Cl\n0.317976 0.022518 0.118682 Cl\n0.374544 0.286542 0.869844 Cl\n0.745961 0.254039 0.087950 Cl\n0.238859 0.083363 0.596821 Cl\n0.022518 0.317976 0.618682 Cl\n0.555378 0.444622 0.156735 Cl\n0.254039 0.745962 0.587950 Cl\n0.286542 0.374544 0.369844 Cl\n0.867696 0.132304 0.864931 Cl\n0.555384 0.103966 0.379298 Cl\n",
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],
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"volume": 891.3282744989754,
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"formula_full": "Nb2 As2 P2 Cl26",
"formula_reduced": "NbAsPCl13",
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{
"id": "jvasp-106999",
"created_at": "2022-09-04T14:38:06.121806Z",
"updated_at": "2022-09-04T14:38:06.121830Z",
"structure_string": "Dy2 P2 Ru4 C2\n1.0\n5.842892 -0.004676 0.000000\n-4.618799 3.578561 0.000000\n-0.000000 -0.000000 7.066865\nDy P Ru C\n2 2 4 2\ndirect\n0.543908 0.456090 0.250000 Dy\n0.456090 0.543908 0.750001 Dy\n0.268329 0.731670 0.250000 P\n0.731669 0.268329 0.750001 P\n0.834739 0.165259 0.053131 Ru\n0.165260 0.834739 0.946870 Ru\n0.165260 0.834739 0.553131 Ru\n0.834739 0.165259 0.446869 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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],
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"density_atomic": 0.06774632566244225,
"volume": 147.60948143264218,
"volume_molar": 8.889250746979778,
"formula_full": "Dy2 P2 Ru4 C2",
"formula_reduced": "DyPRu2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.9972606,
"spacegroup": 63
},
{
"id": "jvasp-109097",
"created_at": "2022-09-04T14:38:17.590967Z",
"updated_at": "2022-09-04T14:38:17.590991Z",
"structure_string": "Sm2 Si2 Os4 C2\n1.0\n5.916563 -0.004705 0.000000\n-4.604300 3.715664 0.000000\n0.000000 -0.000000 7.176065\nSm Si Os C\n2 2 4 2\ndirect\n0.548555 0.451443 0.250000 Sm\n0.451443 0.548555 0.749999 Sm\n0.270120 0.729877 0.250000 Si\n0.729877 0.270120 0.749999 Si\n0.834348 0.165649 0.058289 Os\n0.165649 0.834348 0.941710 Os\n0.165649 0.834348 0.558289 Os\n0.834348 0.165649 0.441710 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 12.030601381077412,
"density_atomic": 0.0634506210975759,
"volume": 157.60287018501768,
"volume_molar": 9.491066684341837,
"formula_full": "Sm2 Si2 Os4 C2",
"formula_reduced": "SmSiOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.7164974950000005,
"spacegroup": 63
},
{
"id": "jvasp-35205",
"created_at": "2022-09-04T14:38:07.925552Z",
"updated_at": "2022-09-04T14:38:07.925574Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
"nsites": 10,
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"elements": [
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],
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"volume_molar": 7.8426194194080985,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.31815291,
"spacegroup": 8
}
]
}