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{
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"results": [
{
"id": "jvasp-57088",
"created_at": "2022-09-04T14:37:49.857757Z",
"updated_at": "2022-09-04T14:37:49.857781Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311511 -0.000868 0.001281\n-2.655009 4.722088 0.013906\n-0.002283 -0.026580 8.632893\nGa Pb O\n4 2 8\ndirect\n0.293221 0.656105 0.058647 Ga\n0.293737 0.657113 0.454222 Ga\n0.639878 0.349414 0.954269 Ga\n0.640371 0.350418 0.558610 Ga\n0.981257 0.955115 0.256183 Pb\n0.029302 0.051506 0.756178 Pb\n0.323301 0.002665 0.006309 O\n0.995557 0.364305 0.946225 O\n0.634605 0.642385 0.446327 O\n0.323965 0.003981 0.506024 O\n-0.003703 0.365903 0.567067 O\n0.129633 0.616097 0.256479 O\n0.516640 0.390015 0.756483 O\n0.633737 0.640776 0.066977 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-O-Pb",
"density": 6.298996846261606,
"density_atomic": 0.06466291442911742,
"volume": 216.50740804988928,
"volume_molar": 9.31312919185136,
"formula_full": "Ga4 Pb2 O8",
"formula_reduced": "Ga2PbO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 40
},
{
"id": "jvasp-47038",
"created_at": "2022-09-04T14:38:03.726967Z",
"updated_at": "2022-09-04T14:38:03.726987Z",
"structure_string": "Li2 Cr3 Cu1 O8\n1.0\n5.823820 0.028895 0.020431\n2.936932 5.029129 0.020432\n2.936932 1.695639 4.734698\nLi Cr Cu O\n2 3 1 8\ndirect\n0.121262 0.121262 0.121262 Li\n0.499537 0.499537 0.499537 Li\n0.007118 0.497530 0.497530 Cr\n0.497530 0.007118 0.497530 Cr\n0.497530 0.497530 0.007119 Cr\n0.878199 0.878199 0.878200 Cu\n0.258799 0.258799 0.258799 O\n0.250073 0.250073 0.711585 O\n0.250073 0.711585 0.250073 O\n0.711585 0.250073 0.250073 O\n0.291512 0.748541 0.748541 O\n0.748541 0.291512 0.748541 O\n0.748541 0.748541 0.291512 O\n0.739696 0.739696 0.739696 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.352878975499381,
"density_atomic": 0.10154383542046959,
"volume": 137.8714910858865,
"volume_molar": 5.9305823293592415,
"formula_full": "Li2 Cr3 Cu1 O8",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.917642903571429,
"spacegroup": 160
},
{
"id": "jvasp-57061",
"created_at": "2022-09-04T14:37:39.915006Z",
"updated_at": "2022-09-04T14:37:39.915024Z",
"structure_string": "Cd4 Si2 O8\n1.0\n5.378823 0.000000 3.105463\n1.792941 5.071202 3.105463\n0.000000 0.000000 6.210929\nCd Si O\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.875000 0.875000 0.875000 Si\n0.125000 0.125000 0.125000 Si\n0.764764 0.205708 0.764764 O\n0.235236 0.235236 0.794292 O\n0.235236 0.794292 0.235235 O\n0.764764 0.764764 0.764764 O\n0.794292 0.235236 0.235235 O\n0.764764 0.764764 0.205708 O\n0.235236 0.235236 0.235236 O\n0.205708 0.764764 0.764764 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Si",
"density": 6.212316784397882,
"density_atomic": 0.08263676505678909,
"volume": 169.41611872607808,
"volume_molar": 7.287483671295101,
"formula_full": "Cd4 Si2 O8",
"formula_reduced": "Cd2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1977817285714278,
"spacegroup": 227
},
{
"id": "jvasp-86732",
"created_at": "2022-09-04T14:37:40.615739Z",
"updated_at": "2022-09-04T14:37:40.615760Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376854 -0.000000 -0.000000\n-2.188426 8.052063 0.000000\n-0.000000 0.000000 9.705000\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764227 0.528457 0.750000 K\n0.235771 0.471543 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877191 0.754386 0.057055 C\n0.122807 0.245614 0.942945 C\n0.122807 0.245614 0.557055 C\n0.877191 0.754386 0.442945 C\n0.553768 0.107538 0.250000 I\n0.446230 0.892462 0.750000 I\n0.807133 0.614270 0.087485 N\n0.192865 0.385730 0.587485 N\n0.807133 0.614270 0.412514 N\n0.192865 0.385730 0.912514 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-K-N",
"density": 4.064827836205717,
"density_atomic": 0.0409320288730136,
"volume": 342.03044377382844,
"volume_molar": 14.712539118651861,
"formula_full": "K2 Hg2 C4 I2 N4",
"formula_reduced": "KHgC2IN2",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 3.160529339285715,
"spacegroup": 63
},
{
"id": "jvasp-23331",
"created_at": "2022-09-04T14:37:39.224577Z",
"updated_at": "2022-09-04T14:37:39.224601Z",
"structure_string": "Zr2 Fe8 Si4\n1.0\n6.964382 -0.000000 0.000000\n0.000000 6.964382 0.000000\n0.000000 0.000000 3.645931\nZr Fe Si\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.582439 0.149865 0.500000 Fe\n0.417561 0.850134 0.500000 Fe\n0.149865 0.582439 0.500000 Fe\n0.850134 0.417561 0.500000 Fe\n0.082439 0.350135 0.000000 Fe\n0.917561 0.649865 0.000000 Fe\n0.649865 0.917561 0.000000 Fe\n0.350135 0.082439 0.000000 Fe\n0.218672 0.781327 0.000000 Si\n0.281327 0.281327 0.500000 Si\n0.718672 0.718672 0.500000 Si\n0.781327 0.218672 0.000000 Si\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 6.963313089276109,
"density_atomic": 0.07916886552719003,
"volume": 176.8371935959066,
"volume_molar": 7.606703367413715,
"formula_full": "Zr2 Fe8 Si4",
"formula_reduced": "Zr(Fe2Si)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.895856242857142,
"spacegroup": 136
},
{
"id": "jvasp-86445",
"created_at": "2022-09-04T14:37:40.610162Z",
"updated_at": "2022-09-04T14:37:40.610181Z",
"structure_string": "Ca4 Ru2 O8\n1.0\n5.282862 0.000000 0.000000\n-0.000000 4.868239 -2.051236\n0.000000 0.008351 6.822381\nCa Ru O\n4 2 8\ndirect\n0.000000 0.346402 0.692803 Ca\n0.500000 0.153598 0.307196 Ca\n0.500000 0.846402 0.692803 Ca\n0.000000 0.653598 0.307196 Ca\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.665815 0.331631 O\n0.000000 0.834185 0.668368 O\n0.500000 0.334185 0.668368 O\n0.000000 0.165815 0.331631 O\n0.682693 0.182686 -0.000000 O\n0.182693 0.317314 -0.000000 O\n0.317306 0.817314 -0.000000 O\n0.817306 0.682686 -0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru",
"density": 4.639170105207659,
"density_atomic": 0.0797493176633874,
"volume": 175.55009133861648,
"volume_molar": 7.551338289085752,
"formula_full": "Ca4 Ru2 O8",
"formula_reduced": "Ca2RuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.8224764771428568,
"spacegroup": 64
},
{
"id": "jvasp-54400",
"created_at": "2022-09-04T14:37:38.720430Z",
"updated_at": "2022-09-04T14:37:38.720450Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.781399 0.010188 0.003313\n2.879527 5.011669 0.006177\n2.887328 1.669479 4.723723\nMg Fe O\n2 4 8\ndirect\n0.874998 0.374999 0.875003 Mg\n0.125003 0.625002 0.124997 Mg\n0.500000 0.000000 0.499999 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.736990 0.788535 0.737142 O\n0.262669 0.762854 0.711472 O\n0.262852 0.762669 0.263009 O\n0.737332 0.237147 0.288528 O\n0.711466 0.763012 0.262673 O\n0.288534 0.236989 0.737327 O\n0.737148 0.237332 0.736990 O\n0.263011 0.211466 0.262858 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.860979587780993,
"density_atomic": 0.10246105267621977,
"volume": 136.63728445422527,
"volume_molar": 5.877492571767888,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.289707721428571,
"spacegroup": 227
},
{
"id": "jvasp-40189",
"created_at": "2022-09-04T14:38:01.249438Z",
"updated_at": "2022-09-04T14:38:01.249467Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.022217 -3.497761\n0.000000 -5.022217 -3.497761\n-9.726222 0.000000 0.000000\nCa Sn S\n4 2 8\ndirect\n0.140387 0.524809 0.250000 Ca\n0.524809 0.140387 0.750000 Ca\n0.796083 0.796083 0.500000 Ca\n0.796083 0.796083 0.000000 Ca\n0.541534 0.097955 0.250000 Sn\n0.097955 0.541534 0.750000 Sn\n0.925167 0.051911 0.250000 S\n0.051911 0.925167 0.750000 S\n0.618052 0.510241 0.250000 S\n0.510241 0.618052 0.750000 S\n0.347874 0.880383 0.448958 S\n0.880383 0.347874 0.551041 S\n0.347874 0.880383 0.051041 S\n0.880383 0.347874 0.948958 S\n",
"nsites": 14,
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"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.1793209937919937,
"density_atomic": 0.04097021632862727,
"volume": 341.7116445689287,
"volume_molar": 14.698825878036986,
"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.95136322,
"spacegroup": 40
},
{
"id": "jvasp-39198",
"created_at": "2022-09-04T14:37:49.512247Z",
"updated_at": "2022-09-04T14:37:49.512266Z",
"structure_string": "Mg4 Sn2 O8\n1.0\n4.320592 -4.320588 0.000034\n-4.320600 0.000025 -4.320545\n4.320542 4.320538 0.000033\nMg Sn O\n4 2 8\ndirect\n0.500001 0.000001 0.000000 Mg\n0.500000 0.000001 0.500000 Mg\n0.000001 0.500001 0.500001 Mg\n0.500001 0.500002 0.500000 Mg\n0.875001 0.750002 0.125000 Sn\n0.125000 0.250001 0.875000 Sn\n0.741871 0.016261 0.258129 O\n0.274390 0.016260 0.258130 O\n0.741872 0.483742 0.258130 O\n0.258131 0.516261 0.274390 O\n0.741871 0.483742 0.725610 O\n0.258131 0.983742 0.741871 O\n0.725612 0.983742 0.741870 O\n0.258131 0.516262 0.741871 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 4.762571660444428,
"density_atomic": 0.08679241808702123,
"volume": 161.30441239651938,
"volume_molar": 6.938556261863775,
"formula_full": "Mg4 Sn2 O8",
"formula_reduced": "Mg2SnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0079534,
"spacegroup": 227
},
{
"id": "jvasp-12492",
"created_at": "2022-09-04T14:38:03.626493Z",
"updated_at": "2022-09-04T14:38:03.626517Z",
"structure_string": "Nb2 Bi2 Pb1 O9\n1.0\n3.922732 0.000580 -0.591131\n-0.089575 3.921709 -0.591131\n-0.087844 -0.089887 12.727893\nNb Bi Pb O\n2 2 1 9\ndirect\n0.411775 0.411774 0.823539 Nb\n0.588224 0.588225 0.176461 Nb\n0.200654 0.200654 0.401248 Bi\n0.799345 0.799345 0.598752 Bi\n0.000000 0.000000 0.000000 Pb\n0.080280 0.580268 0.160580 O\n0.419731 0.919718 0.839419 O\n0.919719 0.419731 0.839419 O\n0.580268 0.080281 0.160580 O\n0.249998 0.750002 0.500000 O\n0.499999 0.500000 0.000000 O\n0.664765 0.664766 0.329603 O\n0.335234 0.335233 0.670397 O\n0.750002 0.249998 0.500000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Nb-O-Pb",
"density": 8.115989380630559,
"density_atomic": 0.07165252783212997,
"volume": 195.387384417193,
"volume_molar": 8.404645226346908,
"formula_full": "Nb2 Bi2 Pb1 O9",
"formula_reduced": "Nb2Bi2PbO9",
"formula_anonymous": "AB2C2D9",
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"spacegroup": 139
},
{
"id": "jvasp-46866",
"created_at": "2022-09-04T14:37:59.565296Z",
"updated_at": "2022-09-04T14:37:59.565315Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n0.012851 4.476962 4.476962\n4.489814 0.000000 4.489814\n4.489814 4.489814 0.000000\nLi Mn O F\n1 5 3 5\ndirect\n0.264117 0.245294 0.245294 Li\n0.951481 0.016173 0.016173 Mn\n0.646564 0.111071 0.621182 Mn\n0.646564 0.621182 0.111071 Mn\n0.105009 0.631663 0.631663 Mn\n0.646564 0.621182 0.621182 Mn\n0.857069 0.405667 0.868631 O\n0.857069 0.868631 0.405667 O\n0.857069 0.868631 0.868631 O\n0.878978 0.373673 0.373673 F\n0.388299 0.380880 0.380880 F\n0.388299 0.849938 0.380880 F\n0.388299 0.380880 0.849938 F\n0.374616 0.875128 0.875128 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.9120525227097174,
"density_atomic": 0.07767507751587484,
"volume": 180.23799200121493,
"volume_molar": 7.752989700936218,
"formula_full": "Li1 Mn5 O3 F5",
"formula_reduced": "LiMn5O3F5",
"formula_anonymous": "AB3C5D5",
"energy_above_hull": 2.3633791513854683,
"spacegroup": 160
},
{
"id": "jvasp-25577",
"created_at": "2022-09-04T14:37:48.868938Z",
"updated_at": "2022-09-04T14:37:48.868959Z",
"structure_string": "K4 Li2 B2 O6\n1.0\n5.234475 -0.008878 0.970338\n1.709895 4.947329 0.970338\n0.027049 0.019236 7.336679\nK Li B O\n4 2 2 6\ndirect\n0.840388 0.507740 0.323393 K\n0.164360 0.835641 0.500000 K\n0.999553 0.000448 0.000000 K\n0.492261 0.159614 0.676608 K\n0.269301 0.460058 0.967381 Li\n0.539944 0.730700 0.032619 Li\n0.489884 0.213104 0.217224 B\n0.786898 0.510117 0.782776 B\n0.369916 0.495713 0.212617 O\n0.504288 0.630086 0.787384 O\n0.676966 0.060074 0.335283 O\n0.905465 0.577939 0.914630 O\n0.422063 0.094536 0.085370 O\n0.939928 0.323035 0.664717 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-K-Li-O",
"density": 2.5172761248460613,
"density_atomic": 0.07371871978115772,
"volume": 189.91105707696184,
"volume_molar": 8.169079411413275,
"formula_full": "K4 Li2 B2 O6",
"formula_reduced": "K2LiBO3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.396359869047619,
"spacegroup": 5
}
]
}