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{
"count": 55712,
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"results": [
{
"id": "jvasp-110202",
"created_at": "2022-09-04T14:38:18.940279Z",
"updated_at": "2022-09-04T14:38:18.940299Z",
"structure_string": "Na1 Li1 Zn1 S2\n1.0\n3.963253 0.000000 0.000000\n-1.981627 3.432278 0.000000\n-0.000000 -0.000000 6.753303\nNa Li Zn S\n1 1 1 2\ndirect\n0.666666 0.333334 0.023810 Na\n0.000000 0.000000 0.354749 Li\n0.333333 0.666667 0.613423 Zn\n0.000000 0.000000 0.739073 S\n0.333333 0.666667 0.268945 S\n",
"nsites": 5,
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"S"
],
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"density": 2.8825508289202415,
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"volume": 91.86508670527785,
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"formula_full": "Na1 Li1 Zn1 S2",
"formula_reduced": "NaLiZnS2",
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"spacegroup": 156
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{
"id": "jvasp-106894",
"created_at": "2022-09-04T14:36:50.799668Z",
"updated_at": "2022-09-04T14:36:50.799690Z",
"structure_string": "Li2 Mn2 O2 F4\n1.0\n4.465087 0.002292 2.773792\n-1.736278 4.567130 -2.189567\n-0.022353 0.029637 5.016583\nLi Mn O F\n2 2 2 4\ndirect\n0.410646 0.342065 0.446314 Li\n0.981141 0.842001 0.946264 Li\n0.733533 0.212785 0.734703 Mn\n0.240598 0.712795 0.234710 Mn\n0.362994 0.998143 0.025049 O\n0.106144 0.498163 0.525076 O\n0.002472 0.014050 0.662332 F\n0.632268 0.960287 0.326487 F\n0.497614 0.460326 0.826507 F\n0.845283 0.514030 0.162360 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.745253246670272,
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"volume": 102.75160002750883,
"volume_molar": 6.187845986808782,
"formula_full": "Li2 Mn2 O2 F4",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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"spacegroup": 9
},
{
"id": "jvasp-109127",
"created_at": "2022-09-04T14:38:19.493420Z",
"updated_at": "2022-09-04T14:38:19.493433Z",
"structure_string": "Yb1 Zn1 Cu1 Si2\n1.0\n3.809380 -0.005012 -4.394866\n-0.533945 3.771777 -4.394866\n0.004358 0.005012 5.816030\nYb Zn Cu Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.249999 0.750000 0.499999 Zn\n0.750000 0.250000 0.500000 Cu\n0.614976 0.614978 -0.000001 Si\n0.385023 0.385023 -0.000001 Si\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"Zn",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Yb-Zn",
"density": 7.104196753661613,
"density_atomic": 0.05972436363595371,
"volume": 83.71792842326795,
"volume_molar": 10.083222982010488,
"formula_full": "Yb1 Zn1 Cu1 Si2",
"formula_reduced": "YbZnCuSi2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.65521575,
"spacegroup": 119
},
{
"id": "jvasp-108763",
"created_at": "2022-09-04T14:38:19.187213Z",
"updated_at": "2022-09-04T14:38:19.187246Z",
"structure_string": "La2 Ge4 Pd2 Rh2\n1.0\n4.302417 -0.000000 0.000000\n0.000000 4.302417 0.000000\n-0.000000 -0.000000 10.430651\nLa Ge Pd Rh\n2 4 2 2\ndirect\n-0.000000 0.500000 0.252015 La\n0.500000 0.000000 0.747985 La\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n-0.000000 0.500000 0.876602 Ge\n0.500000 0.000000 0.123398 Ge\n-0.000000 0.500000 0.634837 Pd\n0.500000 0.000000 0.365163 Pd\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 -0.000000 Rh\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Ge",
"Pd",
"Rh"
],
"chemical_system": "Ge-La-Pd-Rh",
"density": 8.488666814880885,
"density_atomic": 0.051792107520547616,
"volume": 193.07961152252153,
"volume_molar": 11.627525984747425,
"formula_full": "La2 Ge4 Pd2 Rh2",
"formula_reduced": "LaGe2PdRh",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.5338771200000003,
"spacegroup": 129
},
{
"id": "jvasp-12584",
"created_at": "2022-09-04T14:38:09.940998Z",
"updated_at": "2022-09-04T14:38:09.941029Z",
"structure_string": "Rb4 H2 Br2 O2\n1.0\n0.000000 6.871740 0.099452\n4.457018 0.000000 0.000000\n0.000000 -2.681023 -8.477584\nRb H Br O\n4 2 2 2\ndirect\n0.717292 0.750000 0.963108 Rb\n0.292928 0.250000 0.615087 Rb\n0.707072 0.750000 0.384913 Rb\n0.282709 0.250000 0.036892 Rb\n0.843788 0.250000 0.212036 H\n0.156212 0.750000 0.787963 H\n0.822435 0.250000 0.698348 Br\n0.177565 0.750000 0.301652 Br\n0.693835 0.250000 0.171950 O\n0.306165 0.750000 0.828049 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb",
"density": 3.4417147746756207,
"density_atomic": 0.038690923323654376,
"volume": 258.4585515405967,
"volume_molar": 15.564737780031884,
"formula_full": "Rb4 H2 Br2 O2",
"formula_reduced": "Rb2HBrO",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.3270975209999997,
"spacegroup": 11
},
{
"id": "jvasp-109170",
"created_at": "2022-09-04T14:38:19.378559Z",
"updated_at": "2022-09-04T14:38:19.378588Z",
"structure_string": "La1 Ni2 Ge1 P1\n1.0\n3.818466 -0.014554 -4.237142\n-0.574085 3.775092 -4.237142\n0.012556 0.014554 5.703850\nLa Ni Ge P\n1 2 1 1\ndirect\n0.003294 0.003294 0.000000 La\n0.744902 0.244901 0.500001 Ni\n0.244901 0.744900 0.500000 Ni\n0.369808 0.369808 0.000000 Ge\n0.637098 0.637098 0.000001 P\n",
"nsites": 5,
"nelements": 4,
"elements": [
"La",
"Ni",
"Ge",
"P"
],
"chemical_system": "Ge-La-Ni-P",
"density": 7.231284536558161,
"density_atomic": 0.06049886567310131,
"volume": 82.64617764929557,
"volume_molar": 9.954138301600477,
"formula_full": "La1 Ni2 Ge1 P1",
"formula_reduced": "LaNi2GeP",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.46949025,
"spacegroup": 107
},
{
"id": "jvasp-102302",
"created_at": "2022-09-04T14:36:42.237989Z",
"updated_at": "2022-09-04T14:36:42.238010Z",
"structure_string": "Th2 Si2 Ru4 C2\n1.0\n5.971211 -0.005276 0.000000\n-4.662455 3.730537 0.000000\n-0.000000 0.000000 7.191392\nTh Si Ru C\n2 2 4 2\ndirect\n0.554440 0.445560 0.250000 Th\n0.445560 0.554440 0.750000 Th\n0.273663 0.726338 0.250000 Si\n0.726337 0.273662 0.750000 Si\n0.835641 0.164358 0.055847 Ru\n0.164360 0.835642 0.944153 Ru\n0.164360 0.835642 0.555847 Ru\n0.835641 0.164358 0.444153 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Th",
"Si",
"Ru",
"C"
],
"chemical_system": "C-Ru-Si-Th",
"density": 9.84332378407878,
"density_atomic": 0.06249325168359699,
"volume": 160.0172775555023,
"volume_molar": 9.636465694712234,
"formula_full": "Th2 Si2 Ru4 C2",
"formula_reduced": "ThSiRu2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.46283704,
"spacegroup": 63
},
{
"id": "jvasp-86211",
"created_at": "2022-09-04T14:35:57.473238Z",
"updated_at": "2022-09-04T14:35:57.473255Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n4.125839 -0.000000 0.000000\n-2.062919 6.708082 -0.147643\n0.000000 -0.053639 10.048345\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.787098 0.574196 0.192693 Bi\n0.212902 0.425803 0.807308 Bi\n0.569474 0.138947 0.755880 Se\n0.865166 0.730331 0.941207 Se\n0.430526 0.861052 0.244120 Se\n0.134834 0.269668 0.058793 Se\n0.863324 0.726647 0.569431 I\n0.136676 0.273353 0.430570 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-I-Mn-Se",
"density": 6.553810351984603,
"density_atomic": 0.035962166789557284,
"volume": 278.070007808979,
"volume_molar": 16.745767281599708,
"formula_full": "Mn2 Bi2 Se4 I2",
"formula_reduced": "MnBiSe2I",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.541042909942529,
"spacegroup": 12
},
{
"id": "jvasp-108006",
"created_at": "2022-09-04T14:35:49.645325Z",
"updated_at": "2022-09-04T14:35:49.645355Z",
"structure_string": "Er2 Si2 Ru4 C2\n1.0\n5.893094 -0.009790 0.000000\n-4.685951 3.573585 0.000000\n-0.000000 -0.000000 7.118552\nEr Si Ru C\n2 2 4 2\ndirect\n0.546444 0.453557 0.250000 Er\n0.453556 0.546445 0.750000 Er\n0.268337 0.731664 0.250000 Si\n0.731663 0.268337 0.750000 Si\n0.836596 0.163404 0.055583 Ru\n0.163404 0.836598 0.944417 Ru\n0.163404 0.836598 0.555583 Ru\n0.836596 0.163404 0.444417 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"Si",
"Ru",
"C"
],
"chemical_system": "C-Er-Ru-Si",
"density": 9.091506435859522,
"density_atomic": 0.06685100520850124,
"volume": 149.58638196704828,
"volume_molar": 9.008302479846904,
"formula_full": "Er2 Si2 Ru4 C2",
"formula_reduced": "ErSiRu2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.0383159200000005,
"spacegroup": 63
},
{
"id": "jvasp-42642",
"created_at": "2022-09-04T14:36:00.562702Z",
"updated_at": "2022-09-04T14:36:00.562726Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n4.734953 4.304569 0.120532\n-4.734953 4.304569 -0.120532\n-0.881063 0.000000 4.915511\nLi Fe O F\n4 4 4 8\ndirect\n0.226510 0.598540 0.691456 Li\n0.401460 0.773490 0.191457 Li\n0.598540 0.226510 0.808543 Li\n0.773490 0.401460 0.308543 Li\n0.070828 0.070827 0.750000 Fe\n0.752268 0.752268 0.750000 Fe\n0.247732 0.247732 0.250000 Fe\n0.929173 0.929172 0.250000 Fe\n0.984457 0.190780 0.385182 O\n0.809221 0.015543 0.885181 O\n0.190780 0.984457 0.114818 O\n0.015543 0.809220 0.614818 O\n0.472370 0.715804 0.864590 F\n0.128010 0.350865 0.893176 F\n0.284196 0.527630 0.364590 F\n0.649135 0.871991 0.393176 F\n0.350866 0.128009 0.606823 F\n0.715804 0.472369 0.635410 F\n0.871991 0.649135 0.106823 F\n0.527631 0.284196 0.135410 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.853582742578108,
"density_atomic": 0.09935939056779114,
"volume": 201.289479391023,
"volume_molar": 6.060967891999299,
"formula_full": "Li4 Fe4 O4 F8",
"formula_reduced": "LiFeOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.8888999129999998,
"spacegroup": 15
},
{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.627968804563651,
"density_atomic": 0.09427439663583541,
"volume": 212.1466772919938,
"volume_molar": 6.387885762093412,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.012626261275862,
"spacegroup": 34
},
{
"id": "jvasp-85433",
"created_at": "2022-09-04T14:36:13.286627Z",
"updated_at": "2022-09-04T14:36:13.286642Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n4.882089 0.005126 -0.079328\n-2.416750 2.360003 -0.577545\n-0.200656 1.200620 12.773355\nCa Fe Cl O\n2 2 2 4\ndirect\n0.421017 0.743962 0.827665 Ca\n0.742622 0.425069 0.471188 Ca\n0.142329 0.248780 0.270603 Fe\n0.009186 0.811384 0.004097 Fe\n0.636014 0.250953 0.257877 Cl\n0.328780 0.075048 0.643512 Cl\n0.072450 0.149993 0.130707 O\n0.506953 0.153756 -0.000420 O\n-0.063472 -0.217090 0.858693 O\n0.217275 0.383038 0.420541 O\n",
"nsites": 10,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O",
"density": 3.595436862553559,
"density_atomic": 0.06626550388270668,
"volume": 150.90808058594877,
"volume_molar": 9.087897031100068,
"formula_full": "Ca2 Fe2 Cl2 O4",
"formula_reduced": "CaFeClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.3079693975,
"spacegroup": 8
}
]
}