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{
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"results": [
{
"id": "jvasp-45029",
"created_at": "2022-09-04T14:38:01.931893Z",
"updated_at": "2022-09-04T14:38:01.931909Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.768632 0.069010 0.048797\n2.944080 4.961278 0.048797\n2.944080 1.699765 4.661271\nLi Fe Ni O\n2 3 1 8\ndirect\n0.122445 0.122445 0.122445 Li\n0.497936 0.497937 0.497937 Li\n0.002053 0.501272 0.501271 Fe\n0.501270 0.002054 0.501271 Fe\n0.501270 0.501271 0.002054 Fe\n0.878250 0.878253 0.878252 Ni\n0.263444 0.263444 0.263444 O\n0.249153 0.249154 0.712867 O\n0.249153 0.712867 0.249154 O\n0.712866 0.249153 0.249154 O\n0.284057 0.747837 0.747837 O\n0.747835 0.284058 0.747837 O\n0.747835 0.747837 0.284058 O\n0.742425 0.742427 0.742427 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.647595064756166,
"density_atomic": 0.10644733565357667,
"volume": 131.52043603572895,
"volume_molar": 5.657389847312401,
"formula_full": "Li2 Fe3 Ni1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-29388",
"created_at": "2022-09-04T14:38:01.870376Z",
"updated_at": "2022-09-04T14:38:01.870395Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n3.639706 -0.000000 -0.000000\n-1.819853 6.261624 -0.161851\n-0.000000 -0.095943 8.856506\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.707434 0.414867 0.789683 Sb\n0.292567 0.585132 0.210318 Sb\n0.620922 0.241844 0.045274 S\n0.057620 0.115240 0.750324 S\n0.379080 0.758156 0.954727 S\n0.942382 0.884760 0.249676 S\n0.371924 0.743846 0.550691 Br\n0.628078 0.256154 0.449309 Br\n",
"nsites": 10,
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"elements": [
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"Sb",
"S",
"Br"
],
"chemical_system": "Br-Mn-S-Sb",
"density": 5.278704617725789,
"density_atomic": 0.04955710342163087,
"volume": 201.78741914998938,
"volume_molar": 12.151922417183556,
"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-57086",
"created_at": "2022-09-04T14:37:49.646889Z",
"updated_at": "2022-09-04T14:37:49.646914Z",
"structure_string": "K2 Ti2 P2 S10\n1.0\n6.273909 0.001589 -0.812425\n-0.343538 6.583012 -2.640069\n0.001493 -0.021940 9.494851\nK Ti P S\n2 2 2 10\ndirect\n0.729919 0.229700 0.459401 K\n0.270080 0.770300 0.540599 K\n0.500000 0.777469 0.000000 Ti\n0.500000 0.222530 0.000000 Ti\n0.715627 0.634063 0.268127 P\n0.284372 0.365937 0.731873 P\n0.163600 0.648560 0.828528 S\n0.239148 0.251174 0.502349 S\n0.836399 0.351440 0.171472 S\n0.392960 0.586465 0.172930 S\n0.836399 0.820032 0.171472 S\n0.326009 0.063263 0.126527 S\n0.673990 0.936737 0.873474 S\n0.607040 0.413535 0.827070 S\n0.163600 0.179968 0.828529 S\n0.760851 0.748826 0.497651 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"P",
"S"
],
"chemical_system": "K-P-S-Ti",
"density": 2.3587398440665175,
"density_atomic": 0.04083793864001841,
"volume": 391.7925471468603,
"volume_molar": 14.746436672733305,
"formula_full": "K2 Ti2 P2 S10",
"formula_reduced": "KTiPS5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.1084889791666668,
"spacegroup": 12
},
{
"id": "jvasp-28802",
"created_at": "2022-09-04T14:37:55.625856Z",
"updated_at": "2022-09-04T14:37:55.625873Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n3.257860 0.000004 0.000059\n-1.628926 2.821394 0.000115\n0.000590 0.000879 33.846620\nMo W Se S\n3 1 4 4\ndirect\n0.333527 0.666988 0.094790 Mo\n0.333303 0.666584 0.466845 Mo\n0.666764 0.333538 0.277418 Mo\n0.666399 0.332884 0.663861 W\n0.333017 0.666156 0.714289 Se\n0.666682 0.333307 0.416681 Se\n0.666597 0.333203 0.517021 Se\n0.333110 0.666275 0.613365 Se\n0.333405 0.666850 0.323104 S\n0.666912 0.333725 0.049157 S\n0.666812 0.333587 0.140462 S\n0.333455 0.666889 0.231756 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.887862707017082,
"density_atomic": 0.03857176192109341,
"volume": 311.10842238808027,
"volume_molar": 15.612822593687957,
"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 3.906206763888889,
"spacegroup": 156
},
{
"id": "jvasp-45174",
"created_at": "2022-09-04T14:38:03.269041Z",
"updated_at": "2022-09-04T14:38:03.269067Z",
"structure_string": "Li5 Fe2 Cu3 O10\n1.0\n5.003388 0.109841 0.075073\n-1.364860 5.034597 -0.118012\n-1.763592 -2.302646 6.959572\nLi Fe Cu O\n5 2 3 10\ndirect\n0.206423 0.909805 0.399862 Li\n0.401094 0.282149 0.789297 Li\n0.500000 0.500000 0.500000 Li\n0.598907 0.717850 0.210703 Li\n0.793578 0.090194 0.600137 Li\n0.100068 0.677814 0.688786 Fe\n0.899933 0.322185 0.311213 Fe\n0.697333 0.884970 0.897474 Cu\n0.302667 0.115029 0.102525 Cu\n0.000000 0.500000 0.000000 Cu\n0.661747 0.339376 0.077117 O\n0.060802 0.017333 0.831057 O\n0.338253 0.660623 0.922882 O\n0.133704 0.325368 0.542811 O\n0.209948 0.528164 0.252304 O\n0.439028 0.874598 0.658977 O\n0.560972 0.125402 0.341022 O\n0.790052 0.471836 0.747696 O\n0.866297 0.674632 0.457188 O\n0.939198 0.982667 0.168942 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.691495794984174,
"density_atomic": 0.11368737739441268,
"volume": 175.92102534492037,
"volume_molar": 5.29710588635319,
"formula_full": "Li5 Fe2 Cu3 O10",
"formula_reduced": "Li5Fe2Cu3O10",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 2.0211498675,
"spacegroup": 2
},
{
"id": "jvasp-33719",
"created_at": "2022-09-04T14:38:00.979688Z",
"updated_at": "2022-09-04T14:38:00.979732Z",
"structure_string": "P2 H12 N2 O4\n1.0\n3.711080 5.786280 0.000000\n-3.711080 5.786280 0.000000\n0.000000 -0.000000 3.891292\nP H N O\n2 12 2 4\ndirect\n0.250000 0.250000 0.065846 P\n0.750000 0.750000 0.934153 P\n0.780274 0.115242 0.345581 H\n0.884758 0.219726 0.654418 H\n0.615242 0.280274 0.654418 H\n0.719726 0.384758 0.345581 H\n0.400395 0.099605 0.291298 H\n0.900395 0.599605 0.708702 H\n0.099605 0.400395 0.291298 H\n0.280274 0.615242 0.654418 H\n0.384758 0.719726 0.345581 H\n0.219726 0.884758 0.654418 H\n0.115242 0.780274 0.345581 H\n0.599605 0.900395 0.708702 H\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.363505 0.363505 0.867960 O\n0.136494 0.136494 0.867960 O\n0.863505 0.863505 0.132040 O\n0.636494 0.636494 0.132040 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.6499635400610004,
"density_atomic": 0.11967582134461695,
"volume": 167.1181344342585,
"volume_molar": 5.032044645558538,
"formula_full": "P2 H12 N2 O4",
"formula_reduced": "PH6NO2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.321040575,
"spacegroup": 67
},
{
"id": "jvasp-107872",
"created_at": "2022-09-04T14:37:49.644308Z",
"updated_at": "2022-09-04T14:37:49.644327Z",
"structure_string": "Rb2 Li1 Ce1 Br6\n1.0\n6.797906 -0.000000 3.924773\n2.265969 6.409127 3.924773\n-0.000000 -0.000000 7.849545\nRb Li Ce Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740951 0.259050 0.259049 Br\n0.259050 0.259050 0.740951 Br\n0.259050 0.740951 0.740950 Br\n0.259050 0.740951 0.259049 Br\n0.740951 0.259050 0.740950 Br\n0.740951 0.740951 0.259049 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-Li-Rb",
"density": 3.8718261953145516,
"density_atomic": 0.029240277107972456,
"volume": 341.9940229387726,
"volume_molar": 20.595361452159576,
"formula_full": "Rb2 Li1 Ce1 Br6",
"formula_reduced": "Rb2LiCeBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37390",
"created_at": "2022-09-04T14:37:49.624980Z",
"updated_at": "2022-09-04T14:37:49.624994Z",
"structure_string": "Sr1 Ga1 Si1 H1\n1.0\n2.094342 -3.627507 0.000000\n2.094342 3.627507 -0.000000\n0.000000 0.000000 4.987051\nSr Ga Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.997180 Sr\n0.333332 0.666667 0.550051 Ga\n0.666667 0.333332 0.442769 Si\n0.333332 0.666667 0.906901 H\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Ga",
"Si",
"H"
],
"chemical_system": "Ga-H-Si-Sr",
"density": 4.085547201684672,
"density_atomic": 0.052787406450523794,
"volume": 75.77564932554684,
"volume_molar": 11.408290660471053,
"formula_full": "Sr1 Ga1 Si1 H1",
"formula_reduced": "SrGaSiH",
"formula_anonymous": "ABCD",
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"spacegroup": 156
},
{
"id": "jvasp-30084",
"created_at": "2022-09-04T14:38:01.087327Z",
"updated_at": "2022-09-04T14:38:01.087351Z",
"structure_string": "Sn4 H4 C8 O12\n1.0\n5.426672 3.957825 -3.282686\n-5.426672 3.957825 3.282686\n0.090097 0.000000 8.269730\nSn H C O\n4 4 8 12\ndirect\n0.806613 0.193386 0.158124 Sn\n0.193386 0.806613 0.841876 Sn\n0.712529 0.712529 -0.000000 Sn\n0.287470 0.287470 -0.000000 Sn\n0.986774 0.221812 0.544314 H\n0.778187 0.013224 0.544314 H\n0.013225 0.778187 0.455687 H\n0.221812 0.986774 0.455687 H\n0.521960 0.292530 0.472680 C\n0.707469 0.478039 0.472680 C\n0.292530 0.521960 0.527321 C\n0.478039 0.707469 0.527321 C\n0.776259 0.408610 0.679048 C\n0.408610 0.776259 0.320952 C\n0.223740 0.591388 0.320952 C\n0.591389 0.223739 0.679048 C\n0.616998 0.383001 0.046478 O\n0.070160 0.527303 0.191398 O\n0.472696 0.929839 0.191398 O\n0.929839 0.472696 0.808602 O\n0.527303 0.070160 0.808602 O\n0.219047 0.364825 0.650159 O\n0.635174 0.780952 0.650159 O\n0.780953 0.635174 0.349841 O\n0.364825 0.219046 0.349841 O\n0.846044 0.153955 0.465501 O\n0.153956 0.846043 0.534500 O\n0.383001 0.616997 0.953523 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.078305765844029,
"volume": 357.5726474059517,
"volume_molar": 7.6905457664446075,
"formula_full": "Sn4 H4 C8 O12",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 12
},
{
"id": "jvasp-44428",
"created_at": "2022-09-04T14:38:02.084944Z",
"updated_at": "2022-09-04T14:38:02.084969Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n5.823155 -0.000000 -0.000000\n2.911578 5.143058 -0.011102\n2.911578 1.703886 4.852621\nLi Ti V O\n2 2 2 8\ndirect\n0.127665 0.122335 0.122334 Li\n0.872334 0.877667 0.877666 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500001 0.500000 V\n0.500000 0.500001 0.500000 V\n0.263270 0.259248 0.259248 O\n0.262808 0.258467 0.715915 O\n0.262808 0.715916 0.258467 O\n0.718232 0.259248 0.259248 O\n0.281767 0.740753 0.740752 O\n0.737191 0.741534 0.284084 O\n0.737191 0.284084 0.741534 O\n0.736729 0.740753 0.740752 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.8761114830379104,
"density_atomic": 0.09625933092383507,
"volume": 145.44044577951058,
"volume_molar": 6.256163119152577,
"formula_full": "Li2 Ti2 V2 O8",
"formula_reduced": "LiTiVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-38120",
"created_at": "2022-09-04T14:38:01.012281Z",
"updated_at": "2022-09-04T14:38:01.012307Z",
"structure_string": "Rb2 Li1 In1 Cl6\n1.0\n0.000000 5.069059 5.069059\n5.069059 0.000000 5.069059\n5.069059 5.069059 0.000000\nRb Li In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.250192 0.749808 0.749808 Cl\n0.250192 0.749808 0.250192 Cl\n0.749808 0.250192 0.749808 Cl\n0.749808 0.749808 0.250192 Cl\n0.250192 0.250192 0.749808 Cl\n0.749808 0.250192 0.250192 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"In",
"Cl"
],
"chemical_system": "Cl-In-Li-Rb",
"density": 3.2216853943007817,
"density_atomic": 0.0383873352892669,
"volume": 260.5025830692656,
"volume_molar": 15.687832235867102,
"formula_full": "Rb2 Li1 In1 Cl6",
"formula_reduced": "Rb2LiInCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-47075",
"created_at": "2022-09-04T14:38:02.090580Z",
"updated_at": "2022-09-04T14:38:02.090600Z",
"structure_string": "Li1 V5 O7 F1\n1.0\n-0.000000 4.240071 4.240071\n4.240071 -0.000000 4.240071\n4.162602 4.162602 0.077470\nLi V O F\n1 5 7 1\ndirect\n0.241204 0.241204 0.276387 Li\n0.008021 0.008021 0.975938 V\n0.622411 0.622411 0.132769 V\n0.635239 0.122200 0.607319 V\n0.122200 0.635239 0.607319 V\n0.635239 0.635239 0.607319 V\n0.843707 0.380665 0.394961 O\n0.380665 0.380665 0.394961 O\n0.380665 0.843707 0.394961 O\n0.872538 0.872538 0.382386 O\n0.868136 0.394390 0.869338 O\n0.394390 0.868136 0.869338 O\n0.868136 0.868136 0.869338 O\n0.377446 0.377446 0.867661 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.397093744250485,
"density_atomic": 0.09441633362491547,
"volume": 148.27942859566355,
"volume_molar": 6.3782827915389655,
"formula_full": "Li1 V5 O7 F1",
"formula_reduced": "LiV5O7F",
"formula_anonymous": "ABC5D7",
"energy_above_hull": 3.290186127321429,
"spacegroup": 160
}
]
}