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{
"count": 55712,
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"results": [
{
"id": "jvasp-110280",
"created_at": "2022-09-04T14:38:37.106993Z",
"updated_at": "2022-09-04T14:38:37.107001Z",
"structure_string": "Bi2 Sb2 Te3\n1.0\n4.420726 0.021311 13.577788\n2.172392 3.850193 13.577788\n0.036293 0.021311 14.279280\nBi Sb Te\n2 2 3\ndirect\n0.853592 0.853590 0.853593 Bi\n0.146408 0.146408 0.146409 Bi\n0.712737 0.712735 0.712737 Sb\n0.287264 0.287263 0.287264 Sb\n0.580585 0.580583 0.580585 Te\n0.419416 0.419415 0.419416 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"Te"
],
"chemical_system": "Bi-Sb-Te",
"density": 7.229982116504306,
"density_atomic": 0.029185616559303487,
"volume": 239.84417069882366,
"volume_molar": 20.63393366305405,
"formula_full": "Bi2 Sb2 Te3",
"formula_reduced": "Bi2Sb2Te3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2502163000000002,
"spacegroup": 166
},
{
"id": "jvasp-59041",
"created_at": "2022-09-04T14:38:36.014975Z",
"updated_at": "2022-09-04T14:38:36.014987Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n6.817322 0.014772 2.446672\n3.361555 9.779207 1.144312\n0.060287 -0.145229 10.402773\nNa Mn Se\n8 8 12\ndirect\n0.356929 0.191133 0.021843 Na\n0.143070 0.978158 0.808866 Na\n0.643070 0.808867 0.978157 Na\n0.856929 0.021842 0.191133 Na\n0.250000 0.280349 0.719651 Na\n0.749999 0.719651 0.280349 Na\n0.250000 0.569458 0.430542 Na\n0.750000 0.430542 0.569458 Na\n0.203089 0.634161 0.786428 Mn\n0.296911 0.213571 0.365839 Mn\n0.703089 0.786429 0.634160 Mn\n0.796910 0.365839 0.213571 Mn\n0.758040 0.082224 0.554881 Mn\n0.258040 0.554882 0.082225 Mn\n0.241959 0.917775 0.445118 Mn\n0.741960 0.445118 0.917775 Mn\n0.566425 0.279676 0.429950 Se\n0.450566 0.996240 0.224757 Se\n0.049433 0.775243 0.003760 Se\n0.549434 0.003759 0.775243 Se\n0.950567 0.224757 0.996240 Se\n0.448764 0.413697 0.852378 Se\n0.051236 0.147622 0.586303 Se\n0.551236 0.586303 0.147622 Se\n0.948763 0.852378 0.413697 Se\n0.433575 0.720324 0.570050 Se\n0.066424 0.429950 0.279676 Se\n0.933575 0.570050 0.720324 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"Se"
],
"chemical_system": "Mn-Na-Se",
"density": 3.7723267005045713,
"density_atomic": 0.04049094738871505,
"volume": 691.512592461684,
"volume_molar": 14.872807746845629,
"formula_full": "Na8 Mn8 Se12",
"formula_reduced": "Na2Mn2Se3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.7328632261083747,
"spacegroup": 15
},
{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.225375647643054,
"density_atomic": 0.04920575984804688,
"volume": 284.51953680287903,
"volume_molar": 12.238690711406697,
"formula_full": "Hg6 Cl4 O4",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.229200014285714,
"spacegroup": 14
},
{
"id": "jvasp-85901",
"created_at": "2022-09-04T14:35:56.200132Z",
"updated_at": "2022-09-04T14:35:56.200161Z",
"structure_string": "Tb2 Al3 Si2\n1.0\n4.070173 0.000000 -0.000000\n-2.035087 5.034654 -0.989127\n-0.000000 0.001462 6.663214\nTb Al Si\n2 3 2\ndirect\n0.380363 0.760727 0.678554 Tb\n0.619635 0.239272 0.321445 Tb\n0.694600 0.389200 0.866200 Al\n0.000000 0.000000 0.000000 Al\n0.305398 0.610799 0.133799 Al\n0.906700 0.813403 0.360611 Si\n0.093298 0.186595 0.639387 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Si"
],
"chemical_system": "Al-Si-Tb",
"density": 5.532779478338225,
"density_atomic": 0.05126406717794774,
"volume": 136.54788598223413,
"volume_molar": 11.747294140934928,
"formula_full": "Tb2 Al3 Si2",
"formula_reduced": "Tb2Al3Si2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.234916057142857,
"spacegroup": 12
},
{
"id": "jvasp-94987",
"created_at": "2022-09-04T14:36:01.915092Z",
"updated_at": "2022-09-04T14:36:01.915122Z",
"structure_string": "In2 Co3 S2\n1.0\n4.651979 -0.011367 2.900037\n1.603879 4.366761 2.900037\n-0.016327 -0.011367 5.481866\nIn Co S\n2 3 2\ndirect\n0.500000 0.499999 0.500001 In\n0.000000 0.000000 0.000000 In\n0.500000 -0.000000 0.000000 Co\n-0.000000 -0.000000 0.500001 Co\n0.000000 0.500000 0.000000 Co\n0.277890 0.277889 0.277890 S\n0.722110 0.722109 0.722112 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Co",
"S"
],
"chemical_system": "Co-In-S",
"density": 6.991276676267073,
"density_atomic": 0.06263041224273654,
"volume": 111.76678788046479,
"volume_molar": 9.6153618415603,
"formula_full": "In2 Co3 S2",
"formula_reduced": "In2Co3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.011690377142857,
"spacegroup": 166
},
{
"id": "jvasp-94837",
"created_at": "2022-09-04T14:35:55.873193Z",
"updated_at": "2022-09-04T14:35:55.873223Z",
"structure_string": "In2 Rh3 S2\n1.0\n2.839945 1.639644 4.570413\n-2.839945 1.639644 4.570413\n-0.000000 -3.279286 4.570413\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 In\n-0.000000 -0.000000 0.500000 Rh\n-0.000001 0.500000 0.000000 Rh\n0.500000 -0.000001 0.000000 Rh\n0.714945 0.714945 0.714947 S\n0.285054 0.285054 0.285055 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Rh",
"S"
],
"chemical_system": "In-Rh-S",
"density": 7.834792890153537,
"density_atomic": 0.05481911580565393,
"volume": 127.69268342117321,
"volume_molar": 10.985475908348906,
"formula_full": "In2 Rh3 S2",
"formula_reduced": "In2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.7978855628571428,
"spacegroup": 166
},
{
"id": "jvasp-15266",
"created_at": "2022-09-04T14:36:01.637105Z",
"updated_at": "2022-09-04T14:36:01.637132Z",
"structure_string": "Er2 Mo2 C3\n1.0\n3.194594 0.000000 -0.912013\n-0.568730 5.280676 -1.992145\n-0.004899 -0.016802 6.033845\nEr Mo C\n2 2 3\ndirect\n0.389553 0.174041 0.779108 Er\n0.610446 0.825960 0.220895 Er\n0.155766 0.327285 0.311533 Mo\n0.844233 0.672716 0.688469 Mo\n0.751631 0.263757 0.503265 C\n0.248367 0.736244 0.496738 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Er",
"Mo",
"C"
],
"chemical_system": "C-Er-Mo",
"density": 9.187826691846968,
"density_atomic": 0.06886414853176602,
"volume": 101.64940900664737,
"volume_molar": 8.744957845840604,
"formula_full": "Er2 Mo2 C3",
"formula_reduced": "Er2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.280130257142858,
"spacegroup": 12
},
{
"id": "jvasp-94970",
"created_at": "2022-09-04T14:35:53.437416Z",
"updated_at": "2022-09-04T14:35:53.437444Z",
"structure_string": "Ti2 H2 O3\n1.0\n-1.557061 -2.696454 0.000072\n-1.556667 2.696228 0.000000\n0.000857 0.000494 -8.804272\nTi H O\n2 2 3\ndirect\n0.666570 0.333285 0.876987 Ti\n0.333429 0.666714 0.123013 Ti\n0.333077 0.666538 0.631706 H\n0.666921 0.333462 0.368294 H\n0.333128 0.666564 0.744582 O\n0.666870 0.333435 0.255418 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"H",
"O"
],
"chemical_system": "H-O-Ti",
"density": 3.2741834169879365,
"density_atomic": 0.09469980937368902,
"volume": 73.91778342845164,
"volume_molar": 6.359189949619017,
"formula_full": "Ti2 H2 O3",
"formula_reduced": "Ti2H2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 3.000551023809524,
"spacegroup": 164
},
{
"id": "jvasp-8501",
"created_at": "2022-09-04T14:37:07.109074Z",
"updated_at": "2022-09-04T14:37:07.109106Z",
"structure_string": "Pd3 Pb2 S2\n1.0\n5.167730 -0.028147 2.678108\n1.616176 4.908584 2.678108\n-0.039125 -0.028147 5.820323\nPd Pb S\n3 2 2\ndirect\n0.000001 -0.000000 0.500000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000001 0.500000 0.000000 Pd\n0.500001 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.719643 0.719640 0.719642 S\n0.280359 0.280358 0.280358 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"S"
],
"chemical_system": "Pb-Pd-S",
"density": 8.909585833317383,
"density_atomic": 0.047077985452383196,
"volume": 148.68945501247322,
"volume_molar": 12.79184039446859,
"formula_full": "Pd3 Pb2 S2",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.4499798200000005,
"spacegroup": 166
},
{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Te",
"Se"
],
"chemical_system": "Se-Te-Ti",
"density": 5.953769967949828,
"density_atomic": 0.04508202235667697,
"volume": 155.27253734577081,
"volume_molar": 13.358186800836979,
"formula_full": "Ti3 Te2 Se2",
"formula_reduced": "Ti3(TeSe)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.4820610380952384,
"spacegroup": 12
},
{
"id": "jvasp-24629",
"created_at": "2022-09-04T14:37:18.532430Z",
"updated_at": "2022-09-04T14:37:18.532452Z",
"structure_string": "Hg6 Te4 Cl4\n1.0\n7.708041 -0.000000 -2.725204\n-3.854020 6.675359 -2.725204\n-0.000000 -0.000000 8.175611\nHg Te Cl\n6 4 4\ndirect\n0.250000 0.564261 0.314261 Hg\n0.935739 0.185739 0.750000 Hg\n0.185739 0.750000 0.935740 Hg\n0.564261 0.314261 0.250000 Hg\n0.314261 0.250000 0.564261 Hg\n0.750000 0.935739 0.185740 Hg\n0.571057 0.571057 0.571057 Te\n0.000000 0.928944 0.500000 Te\n0.500000 0.000000 0.928944 Te\n0.928943 0.500000 1.000001 Te\n0.044696 0.044696 0.044696 Cl\n0.000000 0.455305 0.500000 Cl\n0.500000 0.000000 0.455305 Cl\n0.455304 0.500000 1.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Te",
"Cl"
],
"chemical_system": "Cl-Hg-Te",
"density": 7.325380236284051,
"density_atomic": 0.03328044872705916,
"volume": 420.6674049024193,
"volume_molar": 18.095130896187737,
"formula_full": "Hg6 Te4 Cl4",
"formula_reduced": "Hg3(TeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-15728",
"created_at": "2022-09-04T14:37:16.111441Z",
"updated_at": "2022-09-04T14:37:16.111467Z",
"structure_string": "Sr3 Al2 Si2\n1.0\n4.126266 -0.000000 -0.857079\n-0.241644 4.676666 -1.163358\n-0.048318 0.027786 10.128538\nSr Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.814573 0.814573 0.629145 Sr\n0.185429 0.185429 0.370856 Sr\n0.066993 0.566993 0.133986 Al\n0.933009 0.433009 0.866014 Al\n0.640085 0.640084 0.280168 Si\n0.359917 0.359917 0.719832 Si\n",
"nsites": 7,
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"elements": [
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"Al",
"Si"
],
"chemical_system": "Al-Si-Sr",
"density": 3.169800208305856,
"density_atomic": 0.035824397614494755,
"volume": 195.39756328429542,
"volume_molar": 16.810166146557638,
"formula_full": "Sr3 Al2 Si2",
"formula_reduced": "Sr3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2243116757142856,
"spacegroup": 71
}
]
}