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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1121",
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"results": [
{
"id": "jvasp-42814",
"created_at": "2022-09-04T14:36:17.601499Z",
"updated_at": "2022-09-04T14:36:17.601532Z",
"structure_string": "Na3 Mn5 O12\n1.0\n0.000000 4.947551 -0.005481\n8.533273 0.000000 0.000000\n0.000000 -1.783857 -5.501386\nNa Mn O\n3 5 12\ndirect\n-0.000000 0.699995 0.500000 Na\n-0.000000 0.300005 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.823759 0.000000 Mn\n0.000000 0.176241 0.000000 Mn\n0.500000 0.660251 -0.000000 Mn\n0.500000 0.339748 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.297269 0.500000 0.800388 O\n0.248727 0.316450 0.190338 O\n0.771673 0.000000 0.829581 O\n0.248727 0.683550 0.190338 O\n0.751272 0.316450 0.809663 O\n0.702730 0.500000 0.199613 O\n0.731602 0.167273 0.179417 O\n0.751272 0.683550 0.809663 O\n0.228326 0.000000 0.170420 O\n0.731602 0.832727 0.179417 O\n0.268398 0.832727 0.820584 O\n0.268398 0.167273 0.820584 O\n",
"nsites": 20,
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"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.828230529958505,
"density_atomic": 0.08607875559460257,
"volume": 232.34536630840964,
"volume_molar": 6.996082504215023,
"formula_full": "Na3 Mn5 O12",
"formula_reduced": "Na3Mn5O12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 2.9434572603448275,
"spacegroup": 10
},
{
"id": "jvasp-51765",
"created_at": "2022-09-04T14:37:03.995261Z",
"updated_at": "2022-09-04T14:37:03.995294Z",
"structure_string": "H8 Pd1 N2 Cl6\n1.0\n4.879412 4.879412 0.000000\n-0.000000 4.879412 4.879412\n4.879412 -0.000000 4.879412\nH Pd N Cl\n8 1 2 6\ndirect\n0.933839 0.688720 0.688720 H\n0.311280 0.311280 0.311280 H\n0.311280 0.066161 0.311280 H\n0.311280 0.311280 0.066161 H\n0.000000 0.000000 0.000000 H\n0.688720 0.688720 0.688720 H\n0.688720 0.933839 0.688720 H\n0.688720 0.688720 0.933839 H\n0.066161 0.311280 0.311280 Pd\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.759335 0.759335 0.240665 Cl\n0.240665 0.759335 0.759335 Cl\n0.240665 0.240665 0.759335 Cl\n0.240665 0.759335 0.240665 Cl\n0.759335 0.240665 0.240665 Cl\n0.759335 0.240665 0.759335 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"H",
"Pd",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pd",
"density": 2.5386792369594304,
"density_atomic": 0.07316720343577364,
"volume": 232.34453691977777,
"volume_molar": 8.230655918517167,
"formula_full": "H8 Pd1 N2 Cl6",
"formula_reduced": "H8Pd(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.4095450944117647,
"spacegroup": 160
},
{
"id": "jvasp-66508",
"created_at": "2022-09-04T14:36:13.781806Z",
"updated_at": "2022-09-04T14:36:13.781831Z",
"structure_string": "Ba4 Mn1 Tc1\n1.0\n-0.000000 4.879388 4.879388\n4.879388 -0.000000 4.879388\n4.879388 4.879388 -0.000000\nBa Mn Tc\n4 1 1\ndirect\n0.123597 0.625468 0.625468 Ba\n0.625468 0.625468 0.625468 Ba\n0.625468 0.123597 0.625468 Ba\n0.625468 0.625468 0.123597 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Tc"
],
"chemical_system": "Ba-Mn-Tc",
"density": 5.018943912549567,
"density_atomic": 0.025824099915035044,
"volume": 232.34110848938982,
"volume_molar": 23.319847660958942,
"formula_full": "Ba4 Mn1 Tc1",
"formula_reduced": "Ba4MnTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.8393004368965515,
"spacegroup": 216
},
{
"id": "jvasp-26131",
"created_at": "2022-09-04T14:37:39.433581Z",
"updated_at": "2022-09-04T14:37:39.433609Z",
"structure_string": "Ba3 Nb2 O8\n1.0\n5.656122 0.013032 5.693233\n2.355726 5.142222 5.693233\n0.020253 0.013032 8.025223\nBa Nb O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.800285 0.800284 0.800285 Ba\n0.199715 0.199715 0.199715 Ba\n0.405952 0.405952 0.405952 Nb\n0.594048 0.594047 0.594048 Nb\n0.267186 0.267185 0.770896 O\n0.770896 0.267185 0.267186 O\n0.267186 0.770895 0.267185 O\n0.732814 0.732814 0.229104 O\n0.229105 0.732814 0.732814 O\n0.732814 0.229104 0.732814 O\n0.319588 0.319588 0.319588 O\n0.680412 0.680411 0.680411 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.18742546018862,
"density_atomic": 0.05595459623452678,
"volume": 232.33122700970094,
"volume_molar": 10.76254886150718,
"formula_full": "Ba3 Nb2 O8",
"formula_reduced": "Ba3Nb2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5576688238461536,
"spacegroup": 166
},
{
"id": "jvasp-38127",
"created_at": "2022-09-04T14:38:31.708842Z",
"updated_at": "2022-09-04T14:38:31.708865Z",
"structure_string": "Ca6 Sn2 N1 F1\n1.0\n-0.000000 4.879210 4.879210\n4.879210 -0.000000 4.879210\n4.879210 4.879210 -0.000000\nCa Sn N F\n6 2 1 1\ndirect\n0.241473 0.758526 0.758526 Ca\n0.241473 0.758526 0.241473 Ca\n0.758526 0.241473 0.758526 Ca\n0.758526 0.758526 0.241473 Ca\n0.241473 0.241473 0.758526 Ca\n0.758526 0.241473 0.241473 Ca\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"N",
"F"
],
"chemical_system": "Ca-F-N-Sn",
"density": 3.651746405390147,
"density_atomic": 0.043044877182603594,
"volume": 232.31568201666187,
"volume_molar": 13.990377378597385,
"formula_full": "Ca6 Sn2 N1 F1",
"formula_reduced": "Ca6Sn2NF",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.24362194525,
"spacegroup": 225
},
{
"id": "jvasp-66108",
"created_at": "2022-09-04T14:36:02.639230Z",
"updated_at": "2022-09-04T14:36:02.639255Z",
"structure_string": "Ba4 Ru1 Br1\n1.0\n0.000000 4.879098 4.879098\n4.879098 0.000000 4.879098\n4.879098 4.879098 0.000000\nBa Ru Br\n4 1 1\ndirect\n0.122611 0.625797 0.625797 Ba\n0.625797 0.625797 0.625797 Ba\n0.625797 0.122611 0.625797 Ba\n0.625797 0.625797 0.122611 Ba\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"Br"
],
"chemical_system": "Ba-Br-Ru",
"density": 5.220247260995198,
"density_atomic": 0.025828704926520053,
"volume": 232.29968428805736,
"volume_molar": 23.315689954770697,
"formula_full": "Ba4 Ru1 Br1",
"formula_reduced": "Ba4RuBr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7353630808333333,
"spacegroup": 216
},
{
"id": "jvasp-106489",
"created_at": "2022-09-04T14:36:56.101486Z",
"updated_at": "2022-09-04T14:36:56.101502Z",
"structure_string": "Al2 Pb6\n1.0\n6.870603 0.000000 0.000000\n-3.435302 5.950117 0.000000\n0.000000 0.000000 5.681605\nAl Pb\n2 6\ndirect\n0.666667 0.333334 0.250000 Al\n0.333334 0.666667 0.750001 Al\n0.830536 0.169464 0.750001 Pb\n0.338928 0.169464 0.750001 Pb\n0.830536 0.661072 0.750001 Pb\n0.169465 0.830536 0.250000 Pb\n0.661072 0.830536 0.250000 Pb\n0.169464 0.338928 0.250000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Pb"
],
"chemical_system": "Al-Pb",
"density": 9.273683682134688,
"density_atomic": 0.03444281108424992,
"volume": 232.26907874712512,
"volume_molar": 17.4844635801339,
"formula_full": "Al2 Pb6",
"formula_reduced": "AlPb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.644088815,
"spacegroup": 194
},
{
"id": "jvasp-18467",
"created_at": "2022-09-04T14:36:14.242526Z",
"updated_at": "2022-09-04T14:36:14.242540Z",
"structure_string": "K2 Mo1 Cl6\n1.0\n5.975362 0.000000 3.449876\n1.991787 5.633625 3.449876\n0.000000 0.000000 6.899754\nK Mo Cl\n2 1 6\ndirect\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Mo\n0.244770 0.755230 0.755231 Cl\n0.244770 0.755230 0.244770 Cl\n0.755230 0.244769 0.755231 Cl\n0.755230 0.244769 0.244770 Cl\n0.755231 0.755230 0.244770 Cl\n0.244770 0.244769 0.755230 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Mo",
"Cl"
],
"chemical_system": "Cl-K-Mo",
"density": 2.765738402833043,
"density_atomic": 0.03874866519787695,
"volume": 232.26606527063316,
"volume_molar": 15.541543764790005,
"formula_full": "K2 Mo1 Cl6",
"formula_reduced": "K2MoCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.4562884783333333,
"spacegroup": 225
},
{
"id": "jvasp-123781",
"created_at": "2022-09-04T14:38:55.318545Z",
"updated_at": "2022-09-04T14:38:55.318572Z",
"structure_string": "Ar1 Bi5\n1.0\n2.076779 -3.597095 0.000000\n2.076779 3.597095 -0.000000\n-0.000000 -0.000000 15.545665\nAr Bi\n1 5\ndirect\n0.000000 0.000000 0.250060 Ar\n0.666667 0.333334 0.032134 Bi\n0.666667 0.333334 0.594990 Bi\n0.333334 0.666667 0.467858 Bi\n0.333334 0.666667 0.904986 Bi\n0.000000 0.000000 0.749972 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ar",
"Bi"
],
"chemical_system": "Ar-Bi",
"density": 7.755991046041686,
"density_atomic": 0.025832697513225148,
"volume": 232.26378108319028,
"volume_molar": 23.31208638554662,
"formula_full": "Ar1 Bi5",
"formula_reduced": "ArBi5",
"formula_anonymous": "AB5",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-9227",
"created_at": "2022-09-04T14:37:27.860123Z",
"updated_at": "2022-09-04T14:37:27.860151Z",
"structure_string": "Ca2 Sb4 O12\n1.0\n5.402822 -0.000235 0.000009\n0.000289 5.551863 -0.000072\n0.000014 0.000051 7.742915\nCa Sb O\n2 4 12\ndirect\n0.484354 0.437462 0.249994 Ca\n0.984353 0.062533 0.749993 Ca\n0.497699 0.991232 0.000524 Sb\n0.997698 0.508762 0.999464 Sb\n0.997698 0.508762 0.500524 Sb\n0.497700 0.991232 0.499464 Sb\n0.399959 0.977664 0.749993 O\n0.899958 0.522326 0.249994 O\n0.305059 0.696030 0.052097 O\n0.805061 0.803965 0.947891 O\n0.204493 0.208886 0.455789 O\n0.204492 0.208886 0.044199 O\n0.704492 0.291107 0.955788 O\n0.590092 0.024111 0.249994 O\n0.805059 0.803964 0.552098 O\n0.305057 0.696031 0.447890 O\n0.704493 0.291107 0.544199 O\n0.090093 0.475883 0.749993 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 5.427939481454624,
"density_atomic": 0.07750123301302557,
"volume": 232.25436938499746,
"volume_molar": 7.7703805808971635,
"formula_full": "Ca2 Sb4 O12",
"formula_reduced": "Ca(SbO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.059494846666667,
"spacegroup": 31
},
{
"id": "jvasp-113078",
"created_at": "2022-09-04T14:38:46.971963Z",
"updated_at": "2022-09-04T14:38:46.971989Z",
"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.405417 -0.006459 0.004409\n0.066785 5.555255 0.006430\n0.000833 -0.006279 7.733652\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.496218 0.533167 0.748638 Na\n-0.003551 0.010779 0.751684 Na\n0.511741 0.458151 0.250355 Na\n0.989958 0.933311 0.250412 Ho\n0.490212 0.984883 0.006489 Ti\n0.006724 0.478631 0.495966 Ti\n0.493952 0.994211 0.509795 Nb\n0.005710 0.478641 0.989966 Nb\n0.717635 0.727049 0.444405 O\n0.805403 0.202254 0.053113 O\n0.713661 0.729204 0.054985 O\n0.808593 0.207056 0.447179 O\n0.299060 0.309436 0.539714 O\n0.919034 0.492818 0.745797 O\n0.081195 0.529489 0.252222 O\n0.398882 0.035346 0.247050 O\n0.193808 0.807833 0.523689 O\n0.568122 0.977352 0.753984 O\n0.198532 0.808589 0.977436 O\n0.305119 0.301785 0.957119 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ho",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ho-Na-Nb-O-Ti",
"density": 5.058407095002468,
"density_atomic": 0.08612030569305795,
"volume": 232.23326762543266,
"volume_molar": 6.992707133975532,
"formula_full": "Na3 Ho1 Ti2 Nb2 O12",
"formula_reduced": "Na3HoTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 2.813920501666667,
"spacegroup": 1
},
{
"id": "jvasp-9639",
"created_at": "2022-09-04T14:37:19.610029Z",
"updated_at": "2022-09-04T14:37:19.610052Z",
"structure_string": "Y2 Sn4 O8\n1.0\n6.071463 0.207927 3.675743\n2.172189 5.673400 3.675743\n0.291442 0.207927 7.091460\nY Sn O\n2 4 8\ndirect\n0.634096 0.634097 0.634096 Y\n0.365903 0.365904 0.365903 Y\n0.000000 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.000000 0.500000 Sn\n0.233046 0.780369 0.780368 O\n0.219631 0.219631 0.766953 O\n0.219631 0.766954 0.219631 O\n0.249299 0.249299 0.249299 O\n0.780369 0.780370 0.233046 O\n0.766953 0.219632 0.219631 O\n0.780368 0.233047 0.780369 O\n0.750701 0.750702 0.750701 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Sn",
"O"
],
"chemical_system": "O-Sn-Y",
"density": 5.581865304293071,
"density_atomic": 0.060284220700039325,
"volume": 232.23324175758762,
"volume_molar": 9.98958050725216,
"formula_full": "Y2 Sn4 O8",
"formula_reduced": "Y(SnO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.8916832642857135,
"spacegroup": 166
}
]
}