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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=916",
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"results": [
{
"id": "jvasp-44614",
"created_at": "2022-09-04T14:38:14.722084Z",
"updated_at": "2022-09-04T14:38:14.722111Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.676463831015512,
"density_atomic": 0.08600434632610657,
"volume": 279.05566433815,
"volume_molar": 7.0021353771652155,
"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.950644311781609,
"spacegroup": 11
},
{
"id": "jvasp-12160",
"created_at": "2022-09-04T14:36:56.952674Z",
"updated_at": "2022-09-04T14:36:56.952694Z",
"structure_string": "Al2 Si4 O11\n1.0\n2.670256 4.602355 -0.570601\n-2.479731 4.603478 0.383962\n-0.067179 0.003408 9.466700\nAl Si O\n2 4 11\ndirect\n0.312236 0.374911 -0.000191 Al\n0.687765 0.625088 0.000191 Al\n0.266294 0.745609 0.702236 Si\n0.733707 0.254391 0.297764 Si\n0.911593 0.452814 0.700869 Si\n0.088408 0.547185 0.299131 Si\n0.901153 0.415496 0.367586 O\n0.098848 0.584503 0.632414 O\n0.439985 0.339091 0.368228 O\n0.560016 0.660909 0.631772 O\n0.616402 0.393498 0.124991 O\n0.948400 0.476754 0.874328 O\n0.037819 0.107161 0.675916 O\n0.383598 0.606501 0.875009 O\n0.500000 -0.000001 0.000000 O\n0.051601 0.523245 0.125672 O\n0.962181 0.892838 0.324084 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.536198919748494,
"density_atomic": 0.07585394458809466,
"volume": 224.11491046792793,
"volume_molar": 7.939126689721526,
"formula_full": "Al2 Si4 O11",
"formula_reduced": "Al2Si4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.950446382352941,
"spacegroup": 2
},
{
"id": "jvasp-46714",
"created_at": "2022-09-04T14:38:34.670242Z",
"updated_at": "2022-09-04T14:38:34.670272Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.794883 -0.008704 0.018534\n1.859508 4.419678 0.011949\n0.079770 0.062071 6.116698\nLi Fe P O\n1 2 2 8\ndirect\n0.676887 0.170599 0.264174 Li\n0.005483 0.499237 0.002888 Fe\n0.007014 0.500800 0.524701 Fe\n0.652637 0.146400 0.771468 P\n0.349205 0.842967 0.237768 P\n0.763283 0.257040 0.973379 O\n0.297494 0.269909 0.774732 O\n0.776143 0.791259 0.774732 O\n0.755623 0.249391 0.556456 O\n0.245984 0.739753 0.449563 O\n0.236669 0.202214 0.239302 O\n0.708459 0.730416 0.239305 O\n0.243167 0.736928 0.035201 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.950185057370561,
"density_atomic": 0.10021962073245588,
"volume": 129.71511870619145,
"volume_molar": 6.008943873452261,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9501461538461538,
"spacegroup": 8
},
{
"id": "jvasp-28400",
"created_at": "2022-09-04T14:36:10.603713Z",
"updated_at": "2022-09-04T14:36:10.603722Z",
"structure_string": "Te2 W1\n1.0\n3.566314 0.000020 0.000004\n-1.783139 3.089209 0.000006\n0.000018 0.000046 17.516004\nTe W\n2 1\ndirect\n0.666620 0.333233 0.111529 Te\n0.666614 0.333227 0.318930 Te\n0.333366 0.666740 0.215261 W\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Te",
"W"
],
"chemical_system": "Te-W",
"density": 3.7778949343925867,
"density_atomic": 0.015545974225081124,
"volume": 192.97600501356453,
"volume_molar": 38.73762218313838,
"formula_full": "Te2 W1",
"formula_reduced": "Te2W",
"formula_anonymous": "AB2",
"energy_above_hull": 2.9500985111111118,
"spacegroup": 187
},
{
"id": "jvasp-54871",
"created_at": "2022-09-04T14:37:58.838833Z",
"updated_at": "2022-09-04T14:37:58.838860Z",
"structure_string": "Lu1 Fe2 Si2\n1.0\n3.691209 -0.000000 -1.345494\n-0.490450 3.658481 -1.345494\n-0.098559 -0.112653 5.465571\nLu Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500001 Fe\n0.750000 0.250000 0.500001 Fe\n0.368157 0.368157 0.736312 Si\n0.631843 0.631843 0.263689 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"Si"
],
"chemical_system": "Fe-Lu-Si",
"density": 7.831681621490327,
"density_atomic": 0.06878593511676188,
"volume": 72.68927857871908,
"volume_molar": 8.754901346877983,
"formula_full": "Lu1 Fe2 Si2",
"formula_reduced": "Lu(FeSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.9499887899999995,
"spacegroup": 139
},
{
"id": "jvasp-48144",
"created_at": "2022-09-04T14:37:04.524225Z",
"updated_at": "2022-09-04T14:37:04.524258Z",
"structure_string": "Li3 P2 W1 O8\n1.0\n5.026553 -0.010643 -0.017046\n-1.962762 -4.629093 0.002664\n-0.020720 0.009361 -6.111829\nLi P W O\n3 2 1 8\ndirect\n0.169030 0.338927 0.277007 Li\n0.502524 0.004567 0.499789 Li\n0.836058 0.670255 0.722573 Li\n0.151849 0.355148 0.761272 P\n0.853301 0.654084 0.238302 P\n0.502574 0.004617 0.999787 W\n0.745508 0.761571 0.436995 O\n0.755067 0.752118 0.022368 O\n0.257968 0.694540 0.760373 O\n0.812328 0.248706 0.760211 O\n0.192827 0.760533 0.239369 O\n0.747185 0.314695 0.239189 O\n0.250095 0.257131 0.977204 O\n0.259641 0.247661 0.562580 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.603411791816554,
"density_atomic": 0.09835476009111496,
"volume": 142.3418651728755,
"volume_molar": 6.122876772228556,
"formula_full": "Li3 P2 W1 O8",
"formula_reduced": "Li3P2WO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.949837071428571,
"spacegroup": 12
},
{
"id": "jvasp-89224",
"created_at": "2022-09-04T14:35:55.320492Z",
"updated_at": "2022-09-04T14:35:55.320522Z",
"structure_string": "V6 Ni3 O18\n1.0\n4.791651 -0.043946 -0.012277\n-0.582091 6.952897 -1.490894\n0.014209 0.003167 8.774769\nV Ni O\n6 3 18\ndirect\n0.452944 0.714742 0.966799 V\n0.547056 0.285259 0.033201 V\n0.453421 0.716041 0.608170 V\n0.546579 0.283959 0.391830 V\n0.110617 0.581782 0.263157 V\n0.889383 0.418218 0.736843 V\n0.000000 0.000000 0.500000 Ni\n0.998121 0.990146 0.833698 Ni\n0.001879 0.009854 0.166302 Ni\n0.343413 0.163894 0.886740 O\n0.162483 0.849190 0.980843 O\n0.837517 0.150811 0.019157 O\n0.110709 0.828053 0.301716 O\n0.776103 0.468447 0.244730 O\n0.166976 0.852391 0.640833 O\n0.659498 0.837753 0.504022 O\n0.340502 0.162248 0.495978 O\n0.656587 0.836106 0.113260 O\n0.642267 0.800321 0.801504 O\n0.357733 0.199679 0.198496 O\n0.712349 0.479881 0.915731 O\n0.287651 0.520119 0.084269 O\n0.712409 0.476803 0.577655 O\n0.287591 0.523197 0.422345 O\n0.223897 0.531553 0.755270 O\n0.833025 0.147609 0.359167 O\n0.889291 0.171947 0.698284 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-V",
"density": 4.375130697321079,
"density_atomic": 0.09242167377287347,
"volume": 292.13926666544234,
"volume_molar": 6.515939945860999,
"formula_full": "V6 Ni3 O18",
"formula_reduced": "V2NiO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.9494224222222227,
"spacegroup": 2
},
{
"id": "jvasp-85239",
"created_at": "2022-09-04T14:37:10.855424Z",
"updated_at": "2022-09-04T14:37:10.855448Z",
"structure_string": "Ce3 Co9\n1.0\n4.687055 0.008059 7.256218\n2.145764 4.167042 7.256218\n0.013188 0.008059 8.638345\nCe Co\n3 9\ndirect\n0.862041 0.862042 0.862043 Ce\n0.137958 0.137958 0.137958 Ce\n0.000000 0.000000 0.000000 Ce\n0.332768 0.332769 0.332769 Co\n0.420027 0.420028 0.918627 Co\n0.579972 0.579973 0.081374 Co\n0.667230 0.667231 0.667232 Co\n0.579972 0.081373 0.579973 Co\n0.918626 0.420028 0.420028 Co\n0.420026 0.918627 0.420028 Co\n0.499999 0.500000 0.500001 Co\n0.081372 0.579973 0.579973 Co\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Co"
],
"chemical_system": "Ce-Co",
"density": 9.396166743946964,
"density_atomic": 0.071419698410899,
"volume": 168.02087193032364,
"volume_molar": 8.432044511519516,
"formula_full": "Ce3 Co9",
"formula_reduced": "CeCo3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.94926455,
"spacegroup": 166
},
{
"id": "jvasp-46718",
"created_at": "2022-09-04T14:38:00.652506Z",
"updated_at": "2022-09-04T14:38:00.652533Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.9432004986718643,
"density_atomic": 0.0746715491635254,
"volume": 174.09575863400022,
"volume_molar": 8.064839724714883,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9489646153846154,
"spacegroup": 5
},
{
"id": "jvasp-11654",
"created_at": "2022-09-04T14:37:01.052007Z",
"updated_at": "2022-09-04T14:37:01.052019Z",
"structure_string": "Li2 Cr4 O8\n1.0\n5.850659 0.026333 0.015162\n2.902991 5.055402 0.047056\n2.903558 1.699386 4.626399\nLi Cr O\n2 4 8\ndirect\n0.000009 0.999996 0.999986 Li\n-0.000004 0.499999 0.500002 Li\n0.000003 0.499992 0.000003 Cr\n0.500002 -0.000006 0.000004 Cr\n0.500003 0.499990 0.000007 Cr\n0.500004 0.499995 0.499995 Cr\n0.264770 0.712949 0.757286 O\n0.253684 0.263807 0.760481 O\n0.260786 0.265563 0.213076 O\n0.277959 0.736429 0.239263 O\n0.739218 0.734423 0.786932 O\n0.746324 0.736182 0.239519 O\n0.722036 0.263564 0.760741 O\n0.735241 0.287031 0.242718 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10303866308355034,
"volume": 135.87132811154493,
"volume_molar": 5.844544736684776,
"formula_full": "Li2 Cr4 O8",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.9489455428571434,
"spacegroup": 12
},
{
"id": "jvasp-120019",
"created_at": "2022-09-04T14:38:37.117191Z",
"updated_at": "2022-09-04T14:38:37.117217Z",
"structure_string": "H4 Br1 N1\n1.0\n1.563386 0.902621 5.899808\n-1.563386 0.902621 5.899808\n0.000000 -1.805243 5.899808\nH Br N\n4 1 1\ndirect\n0.941753 0.941753 0.941753 H\n0.058247 0.058247 0.058247 H\n0.666057 0.666057 0.666057 H\n0.333943 0.333943 0.333943 H\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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"elements": [
"H",
"Br",
"N"
],
"chemical_system": "Br-H-N",
"density": 3.255810835446664,
"density_atomic": 0.12011308157321403,
"volume": 49.95292703686688,
"volume_molar": 5.013725966500368,
"formula_full": "H4 Br1 N1",
"formula_reduced": "H4BrN",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.948916225833333,
"spacegroup": 166
},
{
"id": "jvasp-15278",
"created_at": "2022-09-04T14:36:36.030243Z",
"updated_at": "2022-09-04T14:36:36.030263Z",
"structure_string": "Tb1 B1 Rh3\n1.0\n4.203297 0.000000 0.000000\n-0.000000 4.203297 0.000000\n-0.000000 -0.000000 4.203297\nTb B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"B",
"Rh"
],
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"density": 10.698379757793658,
"density_atomic": 0.06732862896274185,
"volume": 74.26261424047247,
"volume_molar": 8.944398323234115,
"formula_full": "Tb1 B1 Rh3",
"formula_reduced": "TbBRh3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.948895996666667,
"spacegroup": 221
}
]
}