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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=904",
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"results": [
{
"id": "jvasp-59898",
"created_at": "2022-09-04T14:37:15.793172Z",
"updated_at": "2022-09-04T14:37:15.793196Z",
"structure_string": "Al2 Fe4 S8\n1.0\n6.837279 -0.024346 -0.046675\n-0.253183 6.832703 0.044616\n-3.294719 -3.400048 4.933359\nAl Fe S\n2 4 8\ndirect\n0.007490 0.027654 0.020147 Al\n0.007505 0.487385 0.479892 Al\n0.979156 -0.009755 0.488875 Fe\n0.510513 -0.041457 0.448011 Fe\n0.501389 -0.009720 0.011116 Fe\n0.510504 0.562449 0.051942 Fe\n0.752815 0.775335 0.022528 S\n0.769886 0.748910 0.520981 S\n0.752796 0.230268 0.477459 S\n0.738053 0.237862 0.000276 S\n0.252205 0.786856 0.534673 S\n0.237572 0.237802 0.499762 S\n0.227938 0.748937 -0.020992 S\n0.252152 0.217479 -0.034706 S\n",
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"elements": [
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"volume": 230.3916514045238,
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"formula_full": "Al2 Fe4 S8",
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{
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"updated_at": "2022-09-04T14:37:17.747472Z",
"structure_string": "Ce4 Dy1 O9\n1.0\n3.809880 0.002532 -0.000707\n-0.004133 5.513344 -0.002625\n-1.901368 -2.753336 9.731225\nCe Dy O\n4 1 9\ndirect\n0.797971 0.806256 0.601887 Ce\n0.601945 0.617926 0.209849 Ce\n0.391256 0.407281 0.788493 Ce\n0.195255 0.203536 0.396436 Ce\n0.996645 0.952906 0.999176 Dy\n0.693415 0.454546 0.392724 O\n0.079202 0.336807 0.164315 O\n0.914054 0.171811 0.834107 O\n0.698663 0.957557 0.403280 O\n0.100521 0.854195 0.206954 O\n0.299852 0.060978 0.605628 O\n0.496618 0.744466 0.999170 O\n0.892726 0.646483 0.791373 O\n0.294546 0.553425 0.595047 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Dy",
"O"
],
"chemical_system": "Ce-Dy-O",
"density": 7.044133632578971,
"density_atomic": 0.06850277509816564,
"volume": 204.37128247633416,
"volume_molar": 8.79109021695861,
"formula_full": "Ce4 Dy1 O9",
"formula_reduced": "Ce4DyO9",
"formula_anonymous": "AB4C9",
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"spacegroup": 44
},
{
"id": "jvasp-78921",
"created_at": "2022-09-04T14:37:17.701892Z",
"updated_at": "2022-09-04T14:37:17.701918Z",
"structure_string": "Li1 Ir3\n1.0\n2.609891 -0.000004 -0.706742\n-0.582750 4.150642 -2.152003\n-0.004089 -0.000764 5.157265\nLi Ir\n1 3\ndirect\n-0.000001 0.016922 0.000002 Li\n0.240711 0.933867 0.481418 Ir\n0.759291 0.452449 0.518583 Ir\n0.499998 0.500765 1.000001 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ir"
],
"chemical_system": "Ir-Li",
"density": 17.351239056983697,
"density_atomic": 0.07161962740933771,
"volume": 55.850611692493715,
"volume_molar": 8.408506128607476,
"formula_full": "Li1 Ir3",
"formula_reduced": "LiIr3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.583545825,
"spacegroup": 44
},
{
"id": "jvasp-16857",
"created_at": "2022-09-04T14:37:27.783557Z",
"updated_at": "2022-09-04T14:37:27.783584Z",
"structure_string": "Cu2 Ge1 Te3\n1.0\n4.166902 0.000000 -1.256982\n-0.730992 5.399098 -2.423242\n-0.048519 0.010353 7.374302\nCu Ge Te\n2 1 3\ndirect\n0.832252 0.569031 0.664506 Cu\n0.167747 0.904525 0.335495 Cu\n0.500000 0.260190 0.000000 Ge\n0.673447 0.679714 0.346894 Te\n0.326553 0.332820 0.653106 Te\n0.000000 0.980719 0.000000 Te\n",
"nsites": 6,
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"elements": [
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"Ge",
"Te"
],
"chemical_system": "Cu-Ge-Te",
"density": 5.838176811177579,
"density_atomic": 0.03621259180696953,
"volume": 165.68822336669177,
"volume_molar": 16.62996338980898,
"formula_full": "Cu2 Ge1 Te3",
"formula_reduced": "Cu2GeTe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 44
},
{
"id": "jvasp-9231",
"created_at": "2022-09-04T14:37:28.603156Z",
"updated_at": "2022-09-04T14:37:28.603181Z",
"structure_string": "Ta4 Zn2 O12\n1.0\n5.193872 0.001495 0.000073\n-0.001586 5.672721 0.001766\n0.000004 -0.000107 7.543069\nTa Zn O\n4 2 12\ndirect\n0.490498 0.000008 0.993939 Ta\n0.990502 0.499997 0.006074 Ta\n0.990486 0.499959 0.493939 Ta\n0.490490 0.000049 0.506073 Ta\n0.458961 0.500186 0.750004 Zn\n0.958960 -0.000178 0.250007 Zn\n0.339259 0.000040 0.250005 O\n0.839257 0.499973 0.750008 O\n0.275952 0.271866 0.934008 O\n0.775951 0.228139 0.066005 O\n0.275645 0.728405 0.566018 O\n0.275132 0.728890 0.934006 O\n0.775134 0.771116 0.066006 O\n0.607549 -0.000060 0.750003 O\n0.775415 0.228629 0.434014 O\n0.275416 0.271378 0.565997 O\n0.775648 0.771603 0.433994 O\n0.107549 0.500065 0.250006 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "O-Ta-Zn",
"density": 7.81987852081095,
"density_atomic": 0.0809919249466759,
"volume": 222.244378212408,
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"formula_full": "Ta4 Zn2 O12",
"formula_reduced": "Ta2ZnO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 44
},
{
"id": "jvasp-18147",
"created_at": "2022-09-04T14:37:29.043436Z",
"updated_at": "2022-09-04T14:37:29.043457Z",
"structure_string": "U2 Ge2 Pt2\n1.0\n4.061235 0.000000 1.691085\n1.906169 5.182151 1.144411\n0.034931 0.079039 5.638296\nU Ge Pt\n2 2 2\ndirect\n0.467390 0.032610 0.032610 U\n0.523901 0.476100 0.476099 U\n0.835397 0.437606 0.891600 Ge\n0.835398 0.891600 0.437605 Ge\n0.166459 0.620267 0.046816 Pt\n0.166458 0.046816 0.620267 Pt\n",
"nsites": 6,
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"elements": [
"U",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-U",
"density": 14.204844461963395,
"density_atomic": 0.05074231180602326,
"volume": 118.2445140248376,
"volume_molar": 11.86808512592277,
"formula_full": "U2 Ge2 Pt2",
"formula_reduced": "UGePt",
"formula_anonymous": "ABC",
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"spacegroup": 44
},
{
"id": "jvasp-57165",
"created_at": "2022-09-04T14:37:32.080838Z",
"updated_at": "2022-09-04T14:37:32.080851Z",
"structure_string": "Ba1 Ca1 Ga4 O8\n1.0\n4.811057 0.000000 2.007934\n2.141069 6.169911 1.637618\n0.014464 0.009740 6.733014\nBa Ca Ga O\n1 1 4 8\ndirect\n0.986331 0.000000 -0.000001 Ba\n0.068882 0.500000 0.500000 Ca\n0.373078 0.458263 0.876652 Ga\n0.707995 0.123348 0.541736 Ga\n0.707995 0.541737 0.123347 Ga\n0.373078 0.876652 0.458263 Ga\n0.734864 0.867843 0.460427 O\n0.063135 0.132156 0.539572 O\n0.426597 0.189376 0.810623 O\n0.426598 0.810623 0.189376 O\n0.063135 0.539572 0.132157 O\n0.734864 0.460427 0.867843 O\n0.581465 0.325510 0.325510 O\n0.232486 0.674489 0.674489 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Ca",
"Ga",
"O"
],
"chemical_system": "Ba-Ca-Ga-O",
"density": 4.859769323655477,
"density_atomic": 0.070123648601874,
"volume": 199.64734121986146,
"volume_molar": 8.587888508469685,
"formula_full": "Ba1 Ca1 Ga4 O8",
"formula_reduced": "BaCa(GaO2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 44
},
{
"id": "jvasp-17162",
"created_at": "2022-09-04T14:37:39.045638Z",
"updated_at": "2022-09-04T14:37:39.045648Z",
"structure_string": "Cu2 Sn1 Te3\n1.0\n4.216331 -0.000000 -1.270431\n-0.752867 5.541755 -2.498626\n-0.020924 0.021534 7.562390\nCu Sn Te\n2 1 3\ndirect\n0.829422 0.569197 0.658844 Cu\n0.170577 0.910354 0.341156 Cu\n0.500000 0.266079 -0.000000 Sn\n0.680622 0.699287 0.361245 Te\n0.319378 0.338041 0.638754 Te\n-0.000001 0.959045 -0.000000 Te\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.903882466587297,
"density_atomic": 0.03393626929908407,
"volume": 176.80199161320124,
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"formula_full": "Cu2 Sn1 Te3",
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"spacegroup": 44
},
{
"id": "jvasp-40479",
"created_at": "2022-09-04T14:37:39.623300Z",
"updated_at": "2022-09-04T14:37:39.623320Z",
"structure_string": "Li6 Cu1 S4\n1.0\n-1.780262 6.493707 3.585377\n1.780262 -6.493707 3.585377\n3.560525 -0.000000 -0.000000\nLi Cu S\n6 1 4\ndirect\n0.408543 0.172618 0.117963 Li\n0.821409 0.107972 0.356719 Li\n0.394036 0.767139 0.313448 Li\n0.767139 0.394036 0.686550 Li\n0.107972 0.821409 0.643280 Li\n0.172618 0.408543 0.882036 Li\n0.721324 0.721324 -0.000000 Cu\n0.029552 0.029552 0.000000 S\n0.512316 0.017288 0.747513 S\n0.017288 0.512316 0.252486 S\n0.528986 0.528986 0.499999 S\n",
"nsites": 11,
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"elements": [
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],
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"density": 2.3381649390392174,
"density_atomic": 0.06634697593784887,
"volume": 165.79504709158635,
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"formula_full": "Li6 Cu1 S4",
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"formula_anonymous": "AB4C6",
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"spacegroup": 44
},
{
"id": "jvasp-106321",
"created_at": "2022-09-04T14:37:48.479121Z",
"updated_at": "2022-09-04T14:37:48.479156Z",
"structure_string": "Y3 Si3 Ni1\n1.0\n4.055040 -0.005753 -8.273465\n-0.192786 3.837968 -8.374153\n-0.002006 0.005753 9.213770\nY Si Ni\n3 3 1\ndirect\n0.818500 0.318501 0.500000 Y\n0.184583 0.684584 0.499999 Y\n0.998485 0.998487 0.000001 Y\n0.645910 0.145910 0.500000 Si\n0.360637 0.860638 0.500000 Si\n0.559420 0.559422 0.000001 Si\n0.432461 0.432462 0.000001 Ni\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.7397078523428275,
"density_atomic": 0.04877183066549418,
"volume": 143.52547166027261,
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"formula_full": "Y3 Si3 Ni1",
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"spacegroup": 44
},
{
"id": "jvasp-56846",
"created_at": "2022-09-04T14:37:48.518950Z",
"updated_at": "2022-09-04T14:37:48.518964Z",
"structure_string": "Dy7 Te2 Ir2\n1.0\n3.846732 0.000000 0.833776\n1.001317 8.090204 4.670878\n-0.022668 0.038186 9.395167\nDy Te Ir\n7 2 2\ndirect\n0.183295 0.713973 0.919438 Dy\n0.148016 0.109888 0.594080 Dy\n0.499999 0.023761 0.976240 Dy\n0.368406 0.737579 0.525609 Dy\n0.631593 0.474392 0.262421 Dy\n0.816705 0.080563 0.286027 Dy\n0.851982 0.405921 0.890113 Dy\n0.000000 0.758831 0.241169 Te\n0.499999 0.358710 0.641291 Te\n0.260640 0.334493 0.144228 Ir\n0.739360 0.855772 0.665508 Ir\n",
"nsites": 11,
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"elements": [
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],
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"density": 10.110174435939571,
"density_atomic": 0.03768617501024933,
"volume": 291.88422536933984,
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"formula_full": "Dy7 Te2 Ir2",
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"formula_anonymous": "A2B2C7",
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},
{
"id": "jvasp-25626",
"created_at": "2022-09-04T14:37:48.605375Z",
"updated_at": "2022-09-04T14:37:48.605407Z",
"structure_string": "Ba1 Si6 N8 O1\n1.0\n4.553892 -0.000000 1.744923\n1.871893 6.278793 1.929564\n-0.005854 0.012309 6.830101\nBa Si N O\n1 6 8 1\ndirect\n0.495713 0.500000 0.499999 Ba\n0.180036 0.644561 0.037605 Si\n0.686059 0.838905 0.838904 Si\n0.180037 0.037606 0.644561 Si\n0.363869 0.161095 0.161095 Si\n0.862204 0.962394 0.355438 Si\n0.862204 0.355439 0.962394 Si\n0.051388 0.726099 0.273900 N\n0.904317 0.953294 0.602890 N\n0.051388 0.273901 0.726099 N\n0.987888 0.187187 0.187187 N\n0.904317 0.602891 0.953293 N\n0.362262 0.812812 0.812812 N\n0.460502 0.397109 0.046706 N\n0.460502 0.046706 0.397109 N\n0.610815 0.000000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.689387006130044,
"density_atomic": 0.08192990576647487,
"volume": 195.28888566776658,
"volume_molar": 7.350357239717731,
"formula_full": "Ba1 Si6 N8 O1",
"formula_reduced": "BaSi6N8O",
"formula_anonymous": "ABC6D8",
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}
]
}