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{
"id": "jvasp-103733",
"created_at": "2022-09-04T14:36:46.442911Z",
"updated_at": "2022-09-04T14:36:46.442929Z",
"structure_string": "Al1 Au4\n1.0\n3.046717 0.253655 0.312428\n1.245020 2.792266 0.312428\n0.348302 0.247196 10.909633\nAl Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.390726 0.390729 0.822298 Au\n0.797648 0.797653 0.605843 Au\n0.202350 0.202352 0.394157 Au\n0.609273 0.609275 0.177702 Au\n",
"nsites": 5,
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"elements": [
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"Au"
],
"chemical_system": "Al-Au",
"density": 15.211733352183272,
"density_atomic": 0.05621123223301568,
"volume": 88.95019378463738,
"volume_molar": 10.71341175200727,
"formula_full": "Al1 Au4",
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{
"id": "jvasp-86246",
"created_at": "2022-09-04T14:36:09.452385Z",
"updated_at": "2022-09-04T14:36:09.452411Z",
"structure_string": "Al4 Au8\n1.0\n3.317230 -0.000000 0.000000\n-0.000000 6.881498 0.000000\n0.000000 0.000000 8.955967\nAl Au\n4 8\ndirect\n0.750000 0.359600 0.724185 Al\n0.250000 0.640401 0.275816 Al\n0.250000 0.140401 0.224184 Al\n0.750000 0.859600 0.775816 Al\n0.750000 0.849794 0.070996 Au\n0.750000 0.421643 0.119686 Au\n0.250000 0.578357 0.880314 Au\n0.250000 0.078357 0.619687 Au\n0.750000 0.349794 0.429004 Au\n0.250000 0.650207 0.570996 Au\n0.750000 0.921643 0.380314 Au\n0.250000 0.150207 0.929004 Au\n",
"nsites": 12,
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"elements": [
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"Au"
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"chemical_system": "Al-Au",
"density": 13.67515006939103,
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"volume": 204.44244067611305,
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"formula_full": "Al4 Au8",
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{
"id": "jvasp-114251",
"created_at": "2022-09-04T14:38:40.175038Z",
"updated_at": "2022-09-04T14:38:40.175076Z",
"structure_string": "Al1 B3\n1.0\n5.255265 0.215781 -0.045885\n-2.619109 -3.172140 -0.272102\n0.822767 -0.436942 -2.802066\nAl B\n1 3\ndirect\n0.078284 0.797327 0.404836 Al\n0.868619 0.943195 0.009733 B\n0.613246 0.060088 0.137480 B\n0.787105 0.052802 0.550544 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 2.227963012592865,
"density_atomic": 0.09032877939100616,
"volume": 44.2826752112436,
"volume_molar": 6.666912583786792,
"formula_full": "Al1 B3",
"formula_reduced": "AlB3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.8495801375,
"spacegroup": 8
},
{
"id": "jvasp-19907",
"created_at": "2022-09-04T14:36:01.443092Z",
"updated_at": "2022-09-04T14:36:01.443114Z",
"structure_string": "Al1 B2\n1.0\n1.504454 -2.605791 -0.000000\n1.504454 2.605791 -0.000000\n-0.000000 0.000000 3.297557\nAl B\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666666 0.333332 0.500000 B\n0.333332 0.666666 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 3.1215923432504433,
"density_atomic": 0.11603271511318822,
"volume": 25.854777224453844,
"volume_molar": 5.190036925470105,
"formula_full": "Al1 B2",
"formula_reduced": "AlB2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.134522655555556,
"spacegroup": 191
},
{
"id": "jvasp-114250",
"created_at": "2022-09-04T14:38:40.019267Z",
"updated_at": "2022-09-04T14:38:40.019289Z",
"structure_string": "Al2 B2\n1.0\n5.035570 0.186594 0.214865\n2.628930 -3.191665 -0.421217\n1.679491 2.236182 -2.468293\nAl B\n2 2\ndirect\n0.090701 -0.051768 0.066824 Al\n0.739610 0.716781 -0.006093 Al\n0.689327 0.246728 0.834973 B\n0.428730 0.184132 0.741300 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 2.619918013766718,
"density_atomic": 0.08349539696714191,
"volume": 47.906832535620225,
"volume_molar": 7.212542222381318,
"formula_full": "Al2 B2",
"formula_reduced": "AlB",
"formula_anonymous": "AB",
"energy_above_hull": 2.136817691666667,
"spacegroup": 1
},
{
"id": "jvasp-114247",
"created_at": "2022-09-04T14:38:41.005163Z",
"updated_at": "2022-09-04T14:38:41.005186Z",
"structure_string": "Al1 B1\n1.0\n3.696879 0.000000 -0.000000\n-1.848440 3.201592 0.000000\n0.000000 0.000000 2.639454\nAl B\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666666 0.000000 B\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 2.0088145386509386,
"density_atomic": 0.06401985346743022,
"volume": 31.240308930377196,
"volume_molar": 9.406676888230825,
"formula_full": "Al1 B1",
"formula_reduced": "AlB",
"formula_anonymous": "AB",
"energy_above_hull": 2.4978676916666664,
"spacegroup": 187
},
{
"id": "jvasp-114249",
"created_at": "2022-09-04T14:38:39.995563Z",
"updated_at": "2022-09-04T14:38:39.995587Z",
"structure_string": "Al1 B2\n1.0\n3.583909 -0.000000 0.000000\n-1.791954 3.103756 -0.000000\n-0.000000 -0.000000 3.615880\nAl B\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333336 0.666668 0.000000 B\n0.666668 0.333334 0.000000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 2.006589021372187,
"density_atomic": 0.0745869244488502,
"volume": 40.2215270594422,
"volume_molar": 8.073989917803662,
"formula_full": "Al1 B2",
"formula_reduced": "AlB2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.578442655555556,
"spacegroup": 191
},
{
"id": "jvasp-106484",
"created_at": "2022-09-04T14:36:51.903474Z",
"updated_at": "2022-09-04T14:36:51.903500Z",
"structure_string": "Al1 Bi3\n1.0\n4.909629 -0.000000 0.000000\n0.000000 4.909629 0.000000\n0.000000 0.000000 4.909629\nAl Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 -0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Bi"
],
"chemical_system": "Al-Bi",
"density": 9.175495149557145,
"density_atomic": 0.03379978709455797,
"volume": 118.34394071210086,
"volume_molar": 17.81709672653415,
"formula_full": "Al1 Bi3",
"formula_reduced": "AlBi3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.149781425,
"spacegroup": 221
},
{
"id": "jvasp-35769",
"created_at": "2022-09-04T14:37:35.150145Z",
"updated_at": "2022-09-04T14:37:35.150173Z",
"structure_string": "Al1 Bi1\n1.0\n3.223735 3.223735 -0.000000\n3.223735 0.000000 -3.223735\n-0.000000 3.223735 -3.223735\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.750001 0.750001 0.750001 Bi\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Bi"
],
"chemical_system": "Al-Bi",
"density": 5.847672665910244,
"density_atomic": 0.029848464658007917,
"volume": 67.00512146655518,
"volume_molar": 20.175713655624648,
"formula_full": "Al1 Bi1",
"formula_reduced": "AlBi",
"formula_anonymous": "AB",
"energy_above_hull": 0.8638185500000002,
"spacegroup": 216
},
{
"id": "jvasp-4264",
"created_at": "2022-09-04T14:37:28.911678Z",
"updated_at": "2022-09-04T14:37:28.911734Z",
"structure_string": "Al4 Br12\n1.0\n0.000000 7.484806 -0.111218\n6.893358 0.000000 0.000000\n0.000000 -1.325558 -9.978995\nAl Br\n4 12\ndirect\n0.702299 0.096103 0.049604 Al\n0.297702 0.596103 0.450396 Al\n0.297702 0.903897 0.950396 Al\n0.702298 0.403897 0.549604 Al\n0.911650 0.911344 0.169782 Br\n0.088351 0.411344 0.330219 Br\n0.088351 0.088656 0.830219 Br\n0.911650 0.588656 0.669782 Br\n0.751132 0.410599 0.005725 Br\n0.248869 0.910599 0.494276 Br\n0.248868 0.589401 0.994276 Br\n0.751132 0.089401 0.505725 Br\n0.421905 0.071330 0.153474 Br\n0.578096 0.571330 0.346526 Br\n0.578096 0.928670 0.846526 Br\n0.421905 0.428670 0.653474 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 3.4337369623570537,
"density_atomic": 0.031014545662899726,
"volume": 515.8869703882056,
"volume_molar": 19.41714969954829,
"formula_full": "Al4 Br12",
"formula_reduced": "AlBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.07416877875,
"spacegroup": 14
},
{
"id": "jvasp-31825",
"created_at": "2022-09-04T14:37:59.133094Z",
"updated_at": "2022-09-04T14:37:59.133125Z",
"structure_string": "Al6 Br24\n1.0\n12.409016 0.000000 -0.000000\n6.204508 10.746522 -0.000000\n6.204508 3.582174 10.131918\nAl Br\n6 24\ndirect\n0.250000 0.250000 0.750000 Al\n0.750001 0.250000 0.750000 Al\n0.750001 0.750000 0.250000 Al\n0.250001 0.749999 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.750000 0.250000 0.250000 Al\n0.286756 0.067019 0.713245 Br\n0.786756 0.213244 0.567020 Br\n0.786756 0.567019 0.432981 Br\n0.713245 0.286755 0.067020 Br\n0.213245 0.432980 0.567020 Br\n0.432981 0.786755 0.567020 Br\n0.067020 0.713244 0.286755 Br\n0.432981 0.567019 0.213245 Br\n0.567020 0.786755 0.213245 Br\n0.213245 0.567019 0.786756 Br\n0.432981 0.213244 0.786756 Br\n0.713245 0.067019 0.932981 Br\n0.713245 0.932980 0.286755 Br\n0.567020 0.432980 0.786756 Br\n0.786756 0.432980 0.213245 Br\n0.286756 0.713244 0.932981 Br\n0.067020 0.932980 0.713245 Br\n0.286756 0.932980 0.067020 Br\n0.067020 0.286755 0.932981 Br\n0.932981 0.286755 0.713245 Br\n0.932981 0.713244 0.067020 Br\n0.932981 0.067019 0.286755 Br\n0.213245 0.786755 0.432981 Br\n0.567020 0.213244 0.432981 Br\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 2.5558118483215737,
"density_atomic": 0.02220364687839022,
"volume": 1351.1293961893084,
"volume_molar": 27.122304696086076,
"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.144219844,
"spacegroup": 226
},
{
"id": "jvasp-52433",
"created_at": "2022-09-04T14:38:12.807303Z",
"updated_at": "2022-09-04T14:38:12.807334Z",
"structure_string": "Al4 C3\n1.0\n4.644823 0.297689 0.274447\n-2.016657 3.659361 0.145288\n-1.720253 -0.875544 4.648423\nAl C\n4 3\ndirect\n0.124629 0.468913 0.006100 Al\n0.210020 0.080903 0.633632 Al\n0.564784 0.174070 0.227693 Al\n0.579969 0.741560 0.672156 Al\n0.040889 0.915235 0.978208 C\n0.609314 0.681544 0.280818 C\n0.919068 -0.011953 0.218280 C\n",
"nsites": 7,
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"elements": [
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"C"
],
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"density": 2.828005565977035,
"density_atomic": 0.08281187741314973,
"volume": 84.52893737787024,
"volume_molar": 7.272073702610856,
"formula_full": "Al4 C3",
"formula_reduced": "Al4C3",
"formula_anonymous": "A3B4",
"energy_above_hull": 4.107223028571429,
"spacegroup": 1
}
]
}