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"results": [
{
"id": "jvasp-66658",
"created_at": "2022-09-04T14:36:12.411398Z",
"updated_at": "2022-09-04T14:36:12.411418Z",
"structure_string": "Ba4 Rh1 Se1\n1.0\n-0.000000 4.776169 4.776169\n4.776169 -0.000000 4.776169\n4.776169 4.776169 0.000000\nBa Rh Se\n4 1 1\ndirect\n0.125483 0.624839 0.624839 Ba\n0.624839 0.624839 0.624839 Ba\n0.624839 0.125483 0.624839 Ba\n0.624839 0.624839 0.125483 Ba\n0.250000 0.250000 0.250000 Rh\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-122115",
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"updated_at": "2022-09-04T14:38:55.468280Z",
"structure_string": "Li2 Mn4 Te2 O12\n1.0\n4.940280 0.183509 -0.139496\n0.070284 5.155005 -0.011589\n0.090950 -0.018758 8.557564\nLi Mn Te O\n2 4 2 12\ndirect\n0.515120 0.498562 0.909154 Li\n0.566488 0.902871 0.198509 Li\n0.505179 0.989278 0.673541 Mn\n0.021724 -0.002899 0.368024 Mn\n0.015539 0.496323 0.779573 Mn\n0.005039 0.503808 0.185299 Mn\n0.514866 0.481601 0.479611 Te\n0.014219 0.005003 0.987392 Te\n0.254796 0.822408 0.823078 O\n0.813059 0.185284 0.191580 O\n0.314437 0.320845 0.660910 O\n0.778723 0.687913 0.028554 O\n0.753742 0.172736 0.835123 O\n0.218849 0.291373 0.328963 O\n0.275097 0.856578 0.515887 O\n0.708419 0.667598 0.667721 O\n0.811636 0.697346 0.338910 O\n0.214203 0.800124 0.205225 O\n0.193365 0.364366 0.000680 O\n0.755096 0.146469 0.516755 O\n",
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"volume": 217.8908665519888,
"volume_molar": 6.560847343472262,
"formula_full": "Li2 Mn4 Te2 O12",
"formula_reduced": "LiMn2TeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 1
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{
"id": "jvasp-22127",
"created_at": "2022-09-04T14:38:17.813422Z",
"updated_at": "2022-09-04T14:38:17.813441Z",
"structure_string": "Na1 Zr2 Zn1 F11\n1.0\n5.325843 0.013108 2.019990\n1.014824 5.228280 2.019990\n0.001701 0.001406 7.829418\nNa Zr Zn F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.506284 0.506286 0.764143 Zr\n0.493714 0.493716 0.235858 Zr\n-0.000000 0.000000 0.500000 Zn\n0.813829 0.222529 0.687457 F\n0.777471 0.186171 0.312543 F\n0.186170 0.777472 0.312543 F\n0.222527 0.813830 0.687457 F\n0.499999 0.500001 0.500000 F\n0.328040 0.671960 0.000000 F\n0.671959 0.328041 0.000000 F\n0.246249 0.246249 0.347865 F\n0.753750 0.753752 0.652135 F\n0.266767 0.266769 0.891484 F\n0.733231 0.733233 0.108516 F\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.6570149962121916,
"density_atomic": 0.06884655687047495,
"volume": 217.87581953038517,
"volume_molar": 8.747192356082243,
"formula_full": "Na1 Zr2 Zn1 F11",
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"formula_anonymous": "ABC2D11",
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"spacegroup": 12
},
{
"id": "jvasp-116648",
"created_at": "2022-09-04T14:38:41.518160Z",
"updated_at": "2022-09-04T14:38:41.518188Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n5.361616 -0.000000 0.000000\n0.000000 5.362650 0.000000\n-0.000000 -0.000000 7.577617\nSr Ca Mn O\n2 2 4 12\ndirect\n0.018965 0.247904 0.500000 Sr\n0.518965 0.752096 0.500000 Sr\n0.965078 0.256025 -0.000000 Ca\n0.465078 0.743975 -0.000000 Ca\n0.492623 0.246548 0.755351 Mn\n-0.007377 0.753452 0.244649 Mn\n0.492623 0.246548 0.244649 Mn\n-0.007377 0.753452 0.755351 Mn\n0.017414 0.817989 -0.000000 O\n0.517414 0.182011 -0.000000 O\n0.722132 0.532028 0.788751 O\n0.222132 0.467972 0.211249 O\n0.283067 0.969508 0.269855 O\n0.722132 0.532028 0.211249 O\n0.283067 0.969508 0.730146 O\n0.783068 0.030492 0.269855 O\n0.502904 0.294044 0.500000 O\n0.222132 0.467972 0.788751 O\n0.783068 0.030492 0.730146 O\n0.002903 0.705956 0.500000 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
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"density": 5.08462473381012,
"density_atomic": 0.09179566774436133,
"volume": 217.87520578528094,
"volume_molar": 6.5603757867646415,
"formula_full": "Sr2 Ca2 Mn4 O12",
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"spacegroup": 26
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{
"id": "jvasp-43686",
"created_at": "2022-09-04T14:38:11.304681Z",
"updated_at": "2022-09-04T14:38:11.304706Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5326044823404295,
"density_atomic": 0.09179631194920015,
"volume": 217.8736767885397,
"volume_molar": 6.560329747596655,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-109207",
"created_at": "2022-09-04T14:38:20.683384Z",
"updated_at": "2022-09-04T14:38:20.683410Z",
"structure_string": "Ag2 Bi1 Sb1 Te2 Se2\n1.0\n5.521331 0.027801 -4.887250\n-1.086100 5.383003 -4.920848\n-0.023031 -0.027801 7.373586\nAg Bi Sb Te Se\n2 1 1 2 2\ndirect\n0.995969 0.995968 -0.000001 Ag\n0.245991 0.745991 0.500000 Ag\n0.763149 0.263149 0.500000 Bi\n0.511841 0.511840 -0.000001 Sb\n0.243250 0.243249 -0.000000 Te\n0.492139 0.992139 0.499999 Te\n0.744657 0.744657 -0.000001 Se\n0.003004 0.503003 0.500000 Se\n",
"nsites": 8,
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"Te",
"Se"
],
"chemical_system": "Ag-Bi-Sb-Se-Te",
"density": 7.313760932647104,
"density_atomic": 0.03671917024867993,
"volume": 217.86984688978922,
"volume_molar": 16.400536066624483,
"formula_full": "Ag2 Bi1 Sb1 Te2 Se2",
"formula_reduced": "Ag2BiSb(TeSe)2",
"formula_anonymous": "ABC2D2E2",
"energy_above_hull": 0.9409421483333332,
"spacegroup": 44
},
{
"id": "jvasp-98672",
"created_at": "2022-09-04T14:36:14.953072Z",
"updated_at": "2022-09-04T14:36:14.953097Z",
"structure_string": "La3 Sn3 Pt3\n1.0\n7.738866 0.000000 -0.000000\n-3.869433 6.702055 0.000000\n0.000000 0.000000 4.200557\nLa Sn Pt\n3 3 3\ndirect\n0.412561 0.412561 0.000000 La\n0.587439 -0.000000 0.000000 La\n0.000000 0.587439 0.000000 La\n0.000000 0.249859 0.500000 Sn\n0.750141 0.750140 0.500000 Sn\n0.249859 -0.000000 0.500000 Sn\n0.333334 0.666666 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.500000 Pt\n",
"nsites": 9,
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"elements": [
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],
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"density": 10.351139024714454,
"density_atomic": 0.041309535609596514,
"volume": 217.86737292464824,
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"formula_full": "La3 Sn3 Pt3",
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"spacegroup": 189
},
{
"id": "jvasp-23457",
"created_at": "2022-09-04T14:37:39.831118Z",
"updated_at": "2022-09-04T14:37:39.831136Z",
"structure_string": "Tb4 Si4 Ru4\n1.0\n4.378191 -0.000000 0.000000\n-0.000000 7.034508 0.000000\n0.000000 0.000000 7.073573\nTb Si Ru\n4 4 4\ndirect\n0.250000 0.982485 0.814710 Tb\n0.750000 0.017516 0.185290 Tb\n0.250000 0.482485 0.685290 Tb\n0.750000 0.517516 0.314710 Tb\n0.250000 0.305532 0.106479 Si\n0.750000 0.694469 0.893521 Si\n0.250000 0.805532 0.393521 Si\n0.750000 0.194469 0.606479 Si\n0.750000 0.847040 0.568060 Ru\n0.250000 0.152961 0.431939 Ru\n0.750000 0.347040 0.931939 Ru\n0.250000 0.652961 0.068061 Ru\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ru-Si-Tb",
"density": 8.783269467652213,
"density_atomic": 0.0550825420212669,
"volume": 217.85486943153245,
"volume_molar": 10.932939074734248,
"formula_full": "Tb4 Si4 Ru4",
"formula_reduced": "TbSiRu",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-9789",
"created_at": "2022-09-04T14:36:46.189291Z",
"updated_at": "2022-09-04T14:36:46.189325Z",
"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
"nsites": 16,
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"volume": 217.82504838594446,
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"formula_full": "Na4 Zn2 Ge2 O8",
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"spacegroup": 7
},
{
"id": "jvasp-42284",
"created_at": "2022-09-04T14:37:28.365366Z",
"updated_at": "2022-09-04T14:37:28.365386Z",
"structure_string": "Fe8 O14 F2\n1.0\n0.000000 5.207752 0.044892\n4.372075 0.000000 0.000000\n0.000000 -1.020160 -9.575327\nFe O F\n8 14 2\ndirect\n0.236894 0.748660 0.250834 Fe\n0.764993 0.772663 0.755270 Fe\n0.495780 0.763193 0.990813 Fe\n0.001422 0.747447 0.503272 Fe\n0.236894 0.251341 0.750835 Fe\n0.495780 0.236808 0.490813 Fe\n0.764993 0.227338 0.255269 Fe\n0.001422 0.252554 0.003272 Fe\n0.773290 0.435530 0.422638 O\n0.272363 0.447843 0.924516 O\n0.023809 0.437309 0.176787 O\n0.023809 0.562692 0.676787 O\n0.272363 0.552158 0.424516 O\n0.773290 0.564471 0.922639 O\n0.978034 0.934562 0.327509 O\n0.978034 0.065439 0.827510 O\n0.726662 0.943426 0.575642 O\n0.472688 0.951765 0.822629 O\n0.726662 0.056575 0.075642 O\n0.472687 0.048236 0.322629 O\n0.226107 0.059756 0.575621 O\n0.226107 0.940245 0.075620 O\n0.527958 0.550282 0.174471 F\n0.527958 0.449719 0.674471 F\n",
"nsites": 24,
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"spacegroup": 7
},
{
"id": "jvasp-19409",
"created_at": "2022-09-04T14:36:46.210657Z",
"updated_at": "2022-09-04T14:36:46.210684Z",
"structure_string": "Ta2 Zn4 Cu2 O12\n1.0\n0.000000 5.350169 -0.020047\n7.436307 0.000000 0.000000\n0.000000 -1.095572 -5.470612\nTa Zn Cu O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.961353 0.750000 0.950513 Zn\n0.486803 0.750000 0.439586 Zn\n0.513198 0.250000 0.560414 Zn\n0.038648 0.250000 0.049487 Zn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.822541 0.940142 0.160106 O\n0.369462 0.750000 0.070917 O\n0.177459 0.059859 0.839895 O\n0.713264 0.924869 0.650089 O\n0.286736 0.424869 0.349911 O\n0.713264 0.575132 0.650089 O\n0.286736 0.075132 0.349911 O\n0.822541 0.559859 0.160106 O\n0.630539 0.250000 0.929083 O\n0.177459 0.440141 0.839895 O\n0.856164 0.250000 0.459865 O\n0.143837 0.750000 0.540135 O\n",
"nsites": 20,
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"O"
],
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"density": 7.186173021322718,
"density_atomic": 0.09182131380139384,
"volume": 217.8143523763913,
"volume_molar": 6.558543447794345,
"formula_full": "Ta2 Zn4 Cu2 O12",
"formula_reduced": "TaZn2CuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-120427",
"created_at": "2022-09-04T14:38:51.923143Z",
"updated_at": "2022-09-04T14:38:51.923170Z",
"structure_string": "Tm2 B8 Ir8\n1.0\n5.401342 0.000000 0.000000\n0.000000 5.401342 0.000000\n0.000000 0.000000 7.465205\nTm B Ir\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.500000 0.828268 0.848009 B\n0.328268 0.000000 0.348009 B\n0.671732 0.000000 0.348009 B\n0.500000 0.171732 0.848009 B\n-0.000000 0.328268 0.651992 B\n0.171732 0.500000 0.151992 B\n0.828268 0.500000 0.151992 B\n-0.000000 0.671732 0.651992 B\n0.500000 0.749150 0.145633 Ir\n0.250850 0.500000 0.854367 Ir\n0.749150 0.500000 0.854367 Ir\n-0.000000 0.750850 0.354367 Ir\n-0.000000 0.249150 0.354367 Ir\n0.249150 0.000000 0.645634 Ir\n0.750850 0.000000 0.645634 Ir\n0.500000 0.250850 0.145633 Ir\n",
"nsites": 18,
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"elements": [
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],
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"density": 14.959720033774763,
"density_atomic": 0.08264706085990071,
"volume": 217.79358893975342,
"volume_molar": 7.286575829004301,
"formula_full": "Tm2 B8 Ir8",
"formula_reduced": "Tm(BIr)4",
"formula_anonymous": "AB4C4",
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"spacegroup": 137
}
]
}