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{
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{
"id": "jvasp-8285",
"created_at": "2022-09-04T14:37:05.016056Z",
"updated_at": "2022-09-04T14:37:05.016074Z",
"structure_string": "Cr1 S2\n1.0\n6.719959 -0.246229 -0.145837\n6.124818 2.775801 -0.145837\n6.124818 1.206185 2.504287\nCr S\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.591219 0.591216 0.591216 S\n0.408784 0.408782 0.408782 S\n",
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"density": 3.618272799574266,
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"volume": 53.29391573918563,
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"formula_full": "Cr1 S2",
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{
"id": "jvasp-598",
"created_at": "2022-09-04T14:36:51.542932Z",
"updated_at": "2022-09-04T14:36:51.542959Z",
"structure_string": "Cr1 S2\n1.0\n6.719928 -0.246236 -0.145841\n6.124787 2.775796 -0.145841\n6.124787 1.206178 2.504285\nCr S\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.591216 0.591216 0.591218 S\n0.408783 0.408783 0.408784 S\n",
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"formula_full": "Cr1 S2",
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{
"id": "jvasp-112435",
"created_at": "2022-09-04T14:38:40.434478Z",
"updated_at": "2022-09-04T14:38:40.434497Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n7.083596 0.014175 -3.215927\n-1.529904 5.290591 -5.494431\n0.073216 -0.014175 7.779085\nLi Mn O F\n4 8 12 4\ndirect\n0.275557 0.375140 0.900416 Li\n0.525278 0.624859 0.900416 Li\n0.978037 0.870090 0.107947 Li\n0.237857 0.129910 0.107946 Li\n0.025251 0.499999 0.525250 Mn\n0.869425 0.378715 0.005766 Mn\n0.869426 0.863659 0.490710 Mn\n0.627052 0.136342 0.005766 Mn\n0.739593 0.250266 0.489325 Mn\n0.239059 0.749733 0.489325 Mn\n0.475392 -0.000000 0.475391 Mn\n0.627052 0.621285 0.490710 Mn\n0.735547 0.500000 0.235546 O\n0.102398 0.840271 0.695118 O\n0.854848 0.592722 0.695119 O\n0.102397 0.407278 0.262125 O\n0.854848 0.159729 0.262126 O\n0.509137 0.266231 0.242905 O\n0.648154 0.911452 0.305881 O\n0.755277 -0.000000 0.755276 O\n0.648154 0.342272 0.736701 O\n0.394430 0.088548 0.736701 O\n0.394430 0.657728 0.305881 O\n0.976675 0.733769 0.242905 O\n0.011961 0.246245 0.765714 F\n0.267188 0.499999 0.767187 F\n0.519469 0.753754 0.765714 F\n0.236130 -0.000000 0.236130 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.176661212589766,
"density_atomic": 0.09578562352947709,
"volume": 292.31944177283845,
"volume_molar": 6.287102947288061,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
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"spacegroup": 44
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{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Mo-S-Y",
"density": 3.5969068714912384,
"density_atomic": 0.04493855381874042,
"volume": 311.5365050791126,
"volume_molar": 13.40083346760622,
"formula_full": "Y2 Mg2 Mo2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-69415",
"created_at": "2022-09-04T14:36:14.784208Z",
"updated_at": "2022-09-04T14:36:14.784219Z",
"structure_string": "Zr1 Be2 Se1\n1.0\n-1.843329 1.843329 4.556981\n1.843329 -1.843329 4.556981\n1.843329 1.843329 -4.556981\nZr Be Se\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Zr\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.250000 0.750000 0.500000 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.045975024951058,
"density_atomic": 0.0645828298729616,
"volume": 61.93596669375198,
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"formula_full": "Zr1 Be2 Se1",
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"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-15395",
"created_at": "2022-09-04T14:36:07.056893Z",
"updated_at": "2022-09-04T14:36:07.056922Z",
"structure_string": "Er1 Mn2 Ge2\n1.0\n3.695790 -0.000000 -1.269826\n-0.436296 3.669946 -1.269826\n0.016809 0.018926 6.062079\nEr Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.249999 0.750001 0.500000 Mn\n0.750000 0.250001 0.500000 Mn\n0.618637 0.618638 0.237274 Ge\n0.381363 0.381364 0.762725 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
"Ge"
],
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"density": 8.512609300484984,
"density_atomic": 0.0606798060411638,
"volume": 82.39973602763519,
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"formula_full": "Er1 Mn2 Ge2",
"formula_reduced": "Er(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.349699276551724,
"spacegroup": 139
},
{
"id": "jvasp-13257",
"created_at": "2022-09-04T14:38:13.736444Z",
"updated_at": "2022-09-04T14:38:13.736472Z",
"structure_string": "Cu4 Sn1 P10\n1.0\n7.344190 0.004822 0.003410\n3.676272 6.367490 0.000000\n3.676272 2.122497 6.003326\nCu Sn P\n4 1 10\ndirect\n0.000034 -0.000011 -0.000011 Cu\n0.380031 0.370635 0.370635 Cu\n0.380031 0.878698 0.370635 Cu\n0.380031 0.370635 0.878699 Cu\n0.711804 0.429399 0.429399 Sn\n0.504386 0.506354 0.994630 P\n0.504386 0.994630 0.506354 P\n0.381081 0.872973 0.872974 P\n0.872192 0.380544 0.873632 P\n0.001049 0.504030 0.504030 P\n0.504386 0.994630 0.994630 P\n0.872193 0.873631 0.380545 P\n0.872192 0.873631 0.873632 P\n0.001048 0.504030 0.990893 P\n0.001049 0.990893 0.504030 P\n",
"nsites": 15,
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"elements": [
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"Sn",
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],
"chemical_system": "Cu-P-Sn",
"density": 4.039972582543189,
"density_atomic": 0.05346064301934217,
"volume": 280.58023908490907,
"volume_molar": 11.26462462829184,
"formula_full": "Cu4 Sn1 P10",
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"formula_anonymous": "AB4C10",
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"spacegroup": 160
},
{
"id": "jvasp-11388",
"created_at": "2022-09-04T14:38:10.339469Z",
"updated_at": "2022-09-04T14:38:10.339488Z",
"structure_string": "Ba4 Li1 Cu1 C2 O10\n1.0\n5.465344 -0.000000 -1.931802\n-0.682823 5.422521 -1.931802\n0.005554 0.006297 8.712732\nBa Li Cu C O\n4 1 1 2 10\ndirect\n0.618363 0.118363 0.236727 Ba\n0.381636 0.881637 0.763273 Ba\n0.118363 0.618363 0.236727 Ba\n0.881636 0.381637 0.763273 Ba\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.727111 0.727111 0.454222 C\n0.272888 0.272889 0.545778 C\n0.629103 0.629104 0.535084 O\n0.094019 0.370896 0.464916 O\n0.905980 0.905980 0.535084 O\n0.370895 0.094020 0.464916 O\n0.230804 0.230804 0.003620 O\n0.772815 0.772815 0.003621 O\n0.227184 0.769196 0.996380 O\n0.641829 0.641830 0.283659 O\n0.358170 0.358171 0.716341 O\n0.769195 0.227185 0.996380 O\n",
"nsites": 18,
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"elements": [
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"Li",
"Cu",
"C",
"O"
],
"chemical_system": "Ba-C-Cu-Li-O",
"density": 5.166614146705236,
"density_atomic": 0.0696748135862306,
"volume": 258.3429947426114,
"volume_molar": 8.64321043722192,
"formula_full": "Ba4 Li1 Cu1 C2 O10",
"formula_reduced": "Ba4LiCu(CO5)2",
"formula_anonymous": "ABC2D4E10",
"energy_above_hull": 2.349689962777778,
"spacegroup": 121
},
{
"id": "jvasp-28435",
"created_at": "2022-09-04T14:37:05.025289Z",
"updated_at": "2022-09-04T14:37:05.025320Z",
"structure_string": "Mn1 Al2 S4\n1.0\n-1.782797 -3.087893 -0.000000\n1.782797 -3.087893 -0.000000\n0.000000 -2.058596 11.935906\nMn Al S\n1 2 4\ndirect\n0.936718 0.936718 0.189843 Mn\n0.700053 0.700053 0.899841 Al\n0.468707 0.468707 0.593878 Al\n0.000149 0.000149 0.999555 S\n0.829451 0.829451 0.511645 S\n0.585747 0.585747 0.242760 S\n0.406374 0.406374 0.780879 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.9966986415884116,
"density_atomic": 0.05326580769918407,
"volume": 131.4163870288449,
"volume_molar": 11.305828297976316,
"formula_full": "Mn1 Al2 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-45380",
"created_at": "2022-09-04T14:36:58.697906Z",
"updated_at": "2022-09-04T14:36:58.697931Z",
"structure_string": "Li8 U4 O16\n1.0\n5.116661 -0.000000 0.000000\n-0.000000 6.068029 0.000000\n0.000000 0.000000 10.587449\nLi U O\n8 4 16\ndirect\n0.543006 0.750000 0.926977 Li\n0.043006 0.250000 0.573023 Li\n0.456994 0.250000 0.073023 Li\n0.956993 0.750000 0.426977 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.513134 0.750000 0.237817 U\n0.013134 0.250000 0.262183 U\n0.486866 0.250000 0.762183 U\n0.986865 0.750000 0.737817 U\n0.319911 0.750000 0.397915 O\n0.819911 0.250000 0.102085 O\n0.767412 0.513944 0.335957 O\n0.267412 0.486057 0.164043 O\n0.232588 0.013943 0.664043 O\n0.732587 0.986057 0.835957 O\n0.232588 0.486057 0.664043 O\n0.225823 0.250000 0.414277 O\n0.767412 0.986057 0.335957 O\n0.267412 0.013943 0.164043 O\n0.725823 0.750000 0.085723 O\n0.274177 0.250000 0.914277 O\n0.774177 0.750000 0.585723 O\n0.180089 0.750000 0.897915 O\n0.732587 0.513944 0.835957 O\n0.680089 0.250000 0.602085 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08517897470984113,
"volume": 328.7196176683379,
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"formula_full": "Li8 U4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-67079",
"created_at": "2022-09-04T14:36:13.301023Z",
"updated_at": "2022-09-04T14:36:13.301041Z",
"structure_string": "Be1 Cr1 Ge1\n1.0\n1.348388 -2.335476 0.000000\n1.348388 2.335476 -0.000000\n0.000000 -0.000000 6.013217\nBe Cr Ge\n1 1 1\ndirect\n0.000000 0.000000 0.014858 Be\n0.333334 0.666668 0.318584 Cr\n0.666668 0.333334 0.666559 Ge\n",
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"formula_full": "Be1 Cr1 Ge1",
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},
{
"id": "jvasp-100387",
"created_at": "2022-09-04T14:38:40.016707Z",
"updated_at": "2022-09-04T14:38:40.016724Z",
"structure_string": "K1 Si4 Pd4\n1.0\n6.365928 0.014016 -0.833704\n-4.901492 4.062094 -0.833704\n-0.005036 -0.014016 6.420287\nK Si Pd\n1 4 4\ndirect\n0.480237 0.480237 0.000001 K\n0.369293 0.870762 0.273841 Si\n0.596923 0.095453 0.726161 Si\n0.095452 0.369292 0.498531 Si\n0.870762 0.596923 0.501471 Si\n0.152927 0.667582 0.854348 Pd\n0.813237 0.298582 0.145654 Pd\n0.298581 0.152928 0.485347 Pd\n0.667583 0.813236 0.514655 Pd\n",
"nsites": 9,
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],
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"density": 5.762156820622692,
"density_atomic": 0.054114311210813594,
"volume": 166.3145995693934,
"volume_molar": 11.12855476722136,
"formula_full": "K1 Si4 Pd4",
"formula_reduced": "K(SiPd)4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.3493927999999995,
"spacegroup": 87
}
]
}