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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4109",
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"results": [
{
"id": "jvasp-118854",
"created_at": "2022-09-04T14:38:50.361636Z",
"updated_at": "2022-09-04T14:38:50.361668Z",
"structure_string": "Mg2 Cu1 As2\n1.0\n3.556973 -2.556205 0.490116\n3.556973 2.556205 0.490116\n-1.470745 0.000000 5.392116\nMg Cu As\n2 1 2\ndirect\n0.335334 0.335334 0.746183 Mg\n0.664667 0.664667 0.253819 Mg\n0.000000 0.000000 0.000000 Cu\n0.291066 0.291066 0.250317 As\n0.708935 0.708935 0.749685 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.276225140106089,
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"volume": 101.73924261788359,
"volume_molar": 12.253760797213717,
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{
"id": "jvasp-118828",
"created_at": "2022-09-04T14:38:50.292204Z",
"updated_at": "2022-09-04T14:38:50.292235Z",
"structure_string": "Ca2 Cu1 As2\n1.0\n3.656771 -2.867434 0.508259\n3.656771 2.867434 0.508259\n-1.643339 0.000000 5.752699\nCa Cu As\n2 1 2\ndirect\n0.321623 0.321623 0.742786 Ca\n0.678378 0.678378 0.257215 Ca\n0.000000 0.000000 0.000000 Cu\n0.274117 0.274117 0.243753 As\n0.725884 0.725884 0.756248 As\n",
"nsites": 5,
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"elements": [
"Ca",
"Cu",
"As"
],
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"density": 3.886164656988312,
"density_atomic": 0.03986273764484706,
"volume": 125.43042187786958,
"volume_molar": 15.107193122694284,
"formula_full": "Ca2 Cu1 As2",
"formula_reduced": "Ca2CuAs2",
"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-119259",
"created_at": "2022-09-04T14:38:50.261931Z",
"updated_at": "2022-09-04T14:38:50.261949Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.923934 0.084689 0.005344\n-1.737807 4.574429 0.005377\n-0.009272 -0.013732 8.457751\nLi Fe O\n6 4 12\ndirect\n0.000018 0.250020 0.249991 Li\n0.000020 0.750023 0.749991 Li\n0.999915 0.750067 0.098944 Li\n0.000044 0.249962 0.598966 Li\n-0.000068 0.250059 0.901034 Li\n0.000065 0.749950 0.401053 Li\n0.500003 0.250014 0.417613 Fe\n0.500004 0.750020 0.582394 Fe\n0.499996 0.749971 0.917609 Fe\n0.499997 0.249976 0.082388 Fe\n0.726566 0.011987 0.435020 O\n0.726566 0.511941 0.935004 O\n0.726586 0.011954 0.064993 O\n0.726577 0.512003 0.564997 O\n0.273432 0.988049 0.564998 O\n0.270513 0.541275 0.749994 O\n0.729485 0.958718 0.750009 O\n0.729477 0.458718 0.250005 O\n0.270521 0.041275 0.249998 O\n0.273414 0.488036 0.435009 O\n0.273434 0.488003 0.064982 O\n0.273426 0.987987 0.935006 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.9577566375978868,
"density_atomic": 0.11473306713440629,
"volume": 191.74942803740853,
"volume_molar": 5.24882748313984,
"formula_full": "Li6 Fe4 O12",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.4123010909090907,
"spacegroup": 12
},
{
"id": "jvasp-119256",
"created_at": "2022-09-04T14:38:50.167625Z",
"updated_at": "2022-09-04T14:38:50.167650Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.648495 0.022163 -0.040810\n-2.854672 4.719462 -1.668482\n0.071602 -0.025429 9.778982\nLi Mn Co O\n6 2 6 16\ndirect\n0.750014 0.499998 0.249990 Li\n0.250017 0.499992 0.750011 Li\n0.999899 0.500015 -0.000074 Li\n0.500096 0.499984 0.500061 Li\n0.000081 0.499999 0.499965 Li\n0.499900 0.500003 0.000056 Li\n0.999981 0.000017 0.000004 Mn\n0.500020 -0.000018 0.499994 Mn\n0.749995 -0.000006 0.249997 Co\n0.249997 -0.000005 0.249999 Co\n0.000009 -0.000012 0.499998 Co\n0.250006 0.000005 0.750002 Co\n0.750001 0.000004 0.750000 Co\n0.499993 0.000015 0.000002 Co\n0.856409 0.215994 0.119177 O\n0.356436 0.215968 0.619170 O\n0.143571 0.784040 0.880830 O\n0.643590 0.783999 0.380820 O\n0.640470 0.784037 0.880829 O\n0.140493 0.784013 0.380824 O\n0.394916 0.789812 0.128219 O\n0.888943 0.777864 0.127882 O\n0.605066 0.210200 0.871776 O\n0.105076 0.210178 0.371775 O\n0.611047 0.222121 0.372111 O\n0.111043 0.222150 0.872113 O\n0.388962 0.777862 0.627888 O\n0.859533 0.215969 0.619172 O\n0.894936 0.789807 0.628228 O\n0.359505 0.215981 0.119177 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.840987490209279,
"density_atomic": 0.11490997822913693,
"volume": 261.0739333722466,
"volume_molar": 5.240746585115102,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.8216178627586213,
"spacegroup": 12
},
{
"id": "jvasp-118392",
"created_at": "2022-09-04T14:38:50.163263Z",
"updated_at": "2022-09-04T14:38:50.163296Z",
"structure_string": "Ge2 P2\n1.0\n5.230820 -1.001428 0.105493\n-3.548119 -4.837670 -0.412999\n-1.576824 -1.492942 -3.062809\nGe P\n2 2\ndirect\n0.083942 0.156195 0.026670 Ge\n0.616488 0.259191 0.690689 Ge\n0.529815 0.538436 0.868194 P\n0.170616 0.876945 0.849174 P\n",
"nsites": 4,
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"elements": [
"Ge",
"P"
],
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"density": 4.083717966404873,
"density_atomic": 0.04746999616967833,
"volume": 84.26375232267277,
"volume_molar": 12.686204436322809,
"formula_full": "Ge2 P2",
"formula_reduced": "GeP",
"formula_anonymous": "AB",
"energy_above_hull": 1.302955725,
"spacegroup": 12
},
{
"id": "jvasp-118245",
"created_at": "2022-09-04T14:38:50.126781Z",
"updated_at": "2022-09-04T14:38:50.126805Z",
"structure_string": "Li1 In1 F4\n1.0\n3.621016 0.007870 0.027185\n0.014813 3.622785 0.030164\n0.424275 0.405186 5.038456\nLi In F\n1 1 4\ndirect\n0.500000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.459157 0.953239 0.249355 F\n0.952553 0.459993 0.249234 F\n0.540843 0.046760 0.750646 F\n0.047446 0.540006 0.750766 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"In",
"F"
],
"chemical_system": "F-In-Li",
"density": 4.974720694365963,
"density_atomic": 0.09089680641683974,
"volume": 66.0089197466945,
"volume_molar": 6.625250102168964,
"formula_full": "Li1 In1 F4",
"formula_reduced": "LiInF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-115480",
"created_at": "2022-09-04T14:38:50.298475Z",
"updated_at": "2022-09-04T14:38:50.298491Z",
"structure_string": "B2 Br2\n1.0\n5.438144 0.415854 0.553375\n-0.653265 -6.085429 -0.024879\n-1.564682 -0.667219 -2.721929\nB Br\n2 2\ndirect\n0.167533 0.047864 -0.037032 B\n0.361903 0.842185 0.260019 B\n0.533445 0.675213 0.014878 Br\n-0.004033 0.214822 0.208097 Br\n",
"nsites": 4,
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"elements": [
"B",
"Br"
],
"chemical_system": "B-Br",
"density": 3.57649474991082,
"density_atomic": 0.04748532176334031,
"volume": 84.23655671820858,
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"formula_full": "B2 Br2",
"formula_reduced": "BBr",
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"spacegroup": 12
},
{
"id": "jvasp-119257",
"created_at": "2022-09-04T14:38:50.220457Z",
"updated_at": "2022-09-04T14:38:50.220481Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
"nsites": 24,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.11376910935923479,
"volume": 210.95357197724155,
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"formula_full": "Li8 V4 O8 F4",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-119532",
"created_at": "2022-09-04T14:38:50.000658Z",
"updated_at": "2022-09-04T14:38:50.000671Z",
"structure_string": "V8 Hg2 O20\n1.0\n11.322617 -0.026387 0.323378\n10.746684 3.565268 0.323378\n-0.102785 -0.016482 9.660352\nV Hg O\n8 2 20\ndirect\n0.186920 0.186921 0.465325 V\n0.602253 0.602253 0.055270 V\n0.258857 0.258858 0.768914 V\n0.397746 0.397748 0.944730 V\n0.813079 0.813079 0.534676 V\n0.741142 0.741142 0.231086 V\n0.120746 0.120747 0.799468 V\n0.879254 0.879253 0.200533 V\n0.518394 0.518395 0.372707 Hg\n0.481605 0.481606 0.627293 Hg\n0.220287 0.220288 0.912418 O\n0.116976 0.116977 0.422696 O\n0.709697 0.709697 0.459559 O\n0.770459 0.770460 0.718818 O\n0.626737 0.626738 0.852144 O\n0.060309 0.060310 0.708161 O\n0.939690 0.939690 0.291840 O\n0.779713 0.779712 0.087582 O\n0.883023 0.883023 0.577304 O\n0.659924 0.659924 0.164643 O\n0.098270 0.098270 -0.002473 O\n0.461383 0.461384 0.849182 O\n0.180833 0.180834 0.664593 O\n0.538616 0.538616 0.150818 O\n0.340075 0.340076 0.835357 O\n0.290302 0.290303 0.540442 O\n0.229540 0.229540 0.281182 O\n0.819166 0.819166 0.335408 O\n0.373262 0.373262 0.147857 O\n0.901730 0.901729 0.002474 O\n",
"nsites": 30,
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"elements": [
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],
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"volume": 392.8325376321378,
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"formula_full": "V8 Hg2 O20",
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"formula_anonymous": "AB4C10",
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"spacegroup": 12
},
{
"id": "jvasp-121121",
"created_at": "2022-09-04T14:38:49.942424Z",
"updated_at": "2022-09-04T14:38:49.942439Z",
"structure_string": "I1 F2\n1.0\n4.589228 0.003867 0.595015\n-1.792100 -4.241025 -0.973095\n-0.134957 -2.800092 -3.244916\nI F\n1 2\ndirect\n0.097479 0.127460 0.895581 I\n0.790632 0.066144 0.258771 F\n0.404244 0.188689 0.532394 F\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.139874698478934,
"density_atomic": 0.05631196363565458,
"volume": 53.27464727407437,
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"formula_full": "I1 F2",
"formula_reduced": "IF2",
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"spacegroup": 12
},
{
"id": "jvasp-119009",
"created_at": "2022-09-04T14:38:49.901547Z",
"updated_at": "2022-09-04T14:38:49.901571Z",
"structure_string": "Sc10 Ga6\n1.0\n8.035126 0.017422 0.089340\n-4.031592 6.950526 0.089340\n-0.001704 -0.002965 5.927698\nSc Ga\n10 6\ndirect\n0.817524 0.182477 0.500000 Sc\n0.182478 0.817523 0.500000 Sc\n0.257665 0.496459 0.243036 Sc\n0.496460 0.257665 0.243036 Sc\n0.742336 0.503540 0.756964 Sc\n0.503542 0.742335 0.756964 Sc\n0.267281 0.267280 0.738189 Sc\n0.732720 0.732720 0.261811 Sc\n0.850854 0.149147 -0.000000 Sc\n0.149147 0.850854 -0.000000 Sc\n0.095596 0.095596 0.301307 Ga\n0.904405 0.904404 0.698693 Ga\n0.900333 0.498817 0.219414 Ga\n0.498817 0.900332 0.219414 Ga\n0.099668 0.501183 0.780586 Ga\n0.501184 0.099667 0.780586 Ga\n",
"nsites": 16,
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"elements": [
"Sc",
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],
"chemical_system": "Ga-Sc",
"density": 4.347799296972263,
"density_atomic": 0.04826942506115346,
"volume": 331.4727693509772,
"volume_molar": 12.47609796961624,
"formula_full": "Sc10 Ga6",
"formula_reduced": "Sc5Ga3",
"formula_anonymous": "A3B5",
"energy_above_hull": 1.633714153125,
"spacegroup": 12
},
{
"id": "jvasp-117433",
"created_at": "2022-09-04T14:38:49.880863Z",
"updated_at": "2022-09-04T14:38:49.880885Z",
"structure_string": "Li3 Fe2 Ni1 O6\n1.0\n6.295700 -0.011370 1.453403\n5.664729 2.747146 1.453403\n-0.017642 -0.004035 5.728151\nLi Fe Ni O\n3 2 1 6\ndirect\n0.500000 0.500000 0.499999 Li\n0.165086 0.165086 0.157890 Li\n0.834915 0.834914 0.842109 Li\n0.169824 0.169822 0.661794 Fe\n0.830177 0.830178 0.338205 Fe\n0.499999 0.500001 -0.000000 Ni\n0.669956 0.669955 0.889378 O\n0.328252 0.328251 0.571363 O\n0.330044 0.330045 0.110621 O\n0.986372 0.986374 0.244638 O\n0.013629 0.013626 0.755361 O\n0.671748 0.671748 0.428636 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.792457436362719,
"density_atomic": 0.12058734780326123,
"volume": 99.51292750528066,
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"formula_full": "Li3 Fe2 Ni1 O6",
"formula_reduced": "Li3Fe2NiO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.344200366666666,
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}
]
}