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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=3637",
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"results": [
{
"id": "jvasp-43070",
"created_at": "2022-09-04T14:38:06.733052Z",
"updated_at": "2022-09-04T14:38:06.733076Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.933193 0.000000 0.000000\n-1.466596 4.748175 0.000000\n0.000000 -0.000000 9.733823\nLi Mn F\n4 2 8\ndirect\n0.374542 0.749087 0.438113 Li\n0.374542 0.749087 0.061887 Li\n0.625457 0.250914 0.561887 Li\n0.625457 0.250914 0.938113 Li\n0.119499 0.238999 0.250000 Mn\n0.880499 0.761002 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.458215 0.916436 0.250000 F\n0.276855 0.553713 0.617227 F\n0.276855 0.553713 0.882772 F\n0.541783 0.083565 0.750000 F\n0.723143 0.446288 0.117227 F\n0.723143 0.446288 0.382772 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.547625883098554,
"density_atomic": 0.10327072690967751,
"volume": 135.56600615627175,
"volume_molar": 5.831411223886393,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-94247",
"created_at": "2022-09-04T14:35:58.127275Z",
"updated_at": "2022-09-04T14:35:58.127300Z",
"structure_string": "Mg6 V1 Fe1\n1.0\n6.222214 -0.137456 0.000000\n-3.230147 5.319866 0.000000\n0.000000 0.000000 4.712712\nMg V Fe\n6 1 1\ndirect\n0.176901 0.842017 0.250000 Mg\n0.657982 0.323099 0.250000 Mg\n0.670924 0.829075 0.250000 Mg\n0.320207 0.661693 0.750000 Mg\n0.838306 0.179792 0.750000 Mg\n0.831740 0.668259 0.750000 Mg\n0.307388 0.192612 0.750000 V\n0.196548 0.303452 0.250000 Fe\n",
"nsites": 8,
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"elements": [
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"V",
"Fe"
],
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"density": 2.7255809279426053,
"density_atomic": 0.05198023725770584,
"volume": 153.90464572791143,
"volume_molar": 11.58544300239269,
"formula_full": "Mg6 V1 Fe1",
"formula_reduced": "Mg6VFe",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.4197879999999999,
"spacegroup": 38
},
{
"id": "jvasp-48608",
"created_at": "2022-09-04T14:37:03.463866Z",
"updated_at": "2022-09-04T14:37:03.463897Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.284930 0.000001 0.000000\n-2.642466 1.525628 4.640881\n2.642467 -4.576884 -0.000000\nLi Mn F\n2 2 6\ndirect\n0.144792 0.434378 0.144792 Li\n0.855208 0.565621 0.855207 Li\n0.642392 0.927177 0.642391 Mn\n0.357608 0.072823 0.357608 Mn\n0.236740 0.747443 0.558947 F\n0.048245 0.252556 0.763260 F\n0.441052 0.252556 0.048244 F\n0.558948 0.747443 0.951755 F\n0.951756 0.747443 0.236739 F\n0.763261 0.252556 0.441052 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.516877773855043,
"density_atomic": 0.08908208538701354,
"volume": 112.25601597173441,
"volume_molar": 6.7602152933859285,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4196036177758619,
"spacegroup": 148
},
{
"id": "jvasp-43979",
"created_at": "2022-09-04T14:36:03.723187Z",
"updated_at": "2022-09-04T14:36:03.723215Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.192518 -0.002047 -0.002628\n0.003446 5.179618 0.031453\n0.009092 1.195983 9.596041\nLi Mn F\n4 2 8\ndirect\n0.000787 0.265815 0.077999 Li\n0.000924 0.230697 0.423040 Li\n0.999849 0.730720 0.923053 Li\n0.999934 0.765827 0.578009 Li\n0.500045 0.248271 0.750524 Mn\n0.500730 0.748260 0.250528 Mn\n0.500795 0.106229 0.131204 F\n0.000074 0.119292 0.621503 F\n0.500934 0.390291 0.369851 F\n0.000703 0.619257 0.121511 F\n0.000035 0.377261 0.879552 F\n0.499924 0.606265 0.631223 F\n0.000725 0.877257 0.379546 F\n0.499841 0.890289 0.869848 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0331490570621162,
"density_atomic": 0.08829440258639186,
"volume": 158.5604476603335,
"volume_molar": 6.820523819851007,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4195654816256154,
"spacegroup": 65
},
{
"id": "jvasp-90625",
"created_at": "2022-09-04T14:36:20.606583Z",
"updated_at": "2022-09-04T14:36:20.606612Z",
"structure_string": "Pr2 Cu2 Sn4\n1.0\n-0.000000 -0.000000 -4.643823\n-4.435386 0.000000 0.000000\n2.217693 9.423593 0.000000\nPr Cu Sn\n2 2 4\ndirect\n0.750000 0.104823 0.209645 Pr\n0.250000 0.895179 0.790355 Pr\n0.750000 0.324411 0.648822 Cu\n0.250000 0.675590 0.351178 Cu\n0.750000 0.457348 0.914695 Sn\n0.250000 0.542653 0.085305 Sn\n0.750000 0.747734 0.495465 Sn\n0.250000 0.252268 0.504534 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Cu",
"Sn"
],
"chemical_system": "Cu-Pr-Sn",
"density": 7.56055360664898,
"density_atomic": 0.04121605174556145,
"volume": 194.0991351958286,
"volume_molar": 14.611153919294377,
"formula_full": "Pr2 Cu2 Sn4",
"formula_reduced": "PrCuSn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4195486833333333,
"spacegroup": 63
},
{
"id": "jvasp-66163",
"created_at": "2022-09-04T14:36:19.056343Z",
"updated_at": "2022-09-04T14:36:19.056370Z",
"structure_string": "Ba4 Cu1 Rh1\n1.0\n0.000000 4.773699 4.773699\n4.773699 0.000000 4.773699\n4.773699 4.773699 -0.000000\nBa Cu Rh\n4 1 1\ndirect\n0.123586 0.625472 0.625472 Ba\n0.625472 0.625472 0.625472 Ba\n0.625472 0.123586 0.625472 Ba\n0.625472 0.625472 0.123586 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"Rh"
],
"chemical_system": "Ba-Cu-Rh",
"density": 5.462873298375904,
"density_atomic": 0.027577580431612084,
"volume": 217.56803555986446,
"volume_molar": 21.83708891696982,
"formula_full": "Ba4 Cu1 Rh1",
"formula_reduced": "Ba4CuRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.4194445549999999,
"spacegroup": 216
},
{
"id": "jvasp-48024",
"created_at": "2022-09-04T14:35:45.189678Z",
"updated_at": "2022-09-04T14:35:45.189704Z",
"structure_string": "Li4 Mn4 F12\n1.0\n6.134569 -0.000000 0.000000\n0.000000 6.134569 -0.000000\n0.000000 0.000000 6.134569\nLi Mn F\n4 4 12\ndirect\n0.624987 0.624987 0.624987 Li\n0.375013 0.124987 0.875013 Li\n0.875013 0.375013 0.124987 Li\n0.124987 0.875013 0.375013 Li\n0.336311 0.336311 0.336311 Mn\n0.163689 0.663689 0.836311 Mn\n0.836311 0.163689 0.663689 Mn\n0.663689 0.836311 0.163689 Mn\n0.766465 0.870705 0.493738 F\n0.733536 0.129295 0.993738 F\n0.506262 0.266465 0.629295 F\n0.629295 0.506262 0.266465 F\n0.370705 0.006262 0.233535 F\n0.006262 0.233535 0.370705 F\n0.266465 0.629295 0.506262 F\n0.233535 0.370705 0.006262 F\n0.993738 0.733536 0.129295 F\n0.129295 0.993738 0.733536 F\n0.493738 0.766465 0.870705 F\n0.870705 0.493738 0.766465 F\n",
"nsites": 20,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.420146652292911,
"density_atomic": 0.08663189786709473,
"volume": 230.86184756892612,
"volume_molar": 6.951412710868686,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.419411617775862,
"spacegroup": 198
},
{
"id": "jvasp-123356",
"created_at": "2022-09-04T14:38:54.124722Z",
"updated_at": "2022-09-04T14:38:54.124748Z",
"structure_string": "Sc1 Ag3\n1.0\n4.222264 -0.000000 -0.000000\n0.000000 4.222264 0.000000\n0.000000 0.000000 4.222264\nSc Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.499999 0.499999 Ag\n0.499999 0.000000 0.499999 Ag\n0.499999 0.499999 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sc",
"Ag"
],
"chemical_system": "Ag-Sc",
"density": 8.130584109376978,
"density_atomic": 0.05314027997075079,
"volume": 75.27246755571593,
"volume_molar": 11.332534874326363,
"formula_full": "Sc1 Ag3",
"formula_reduced": "ScAg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.4192667575,
"spacegroup": 221
},
{
"id": "jvasp-48160",
"created_at": "2022-09-04T14:37:05.238825Z",
"updated_at": "2022-09-04T14:37:05.238852Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.693320 -0.028485 0.030148\n-1.692316 5.436009 -0.032047\n-2.025152 -2.684272 4.595913\nLi Mn F\n4 2 8\ndirect\n0.516804 0.752006 0.763191 Li\n0.990490 0.751722 0.236610 Li\n0.503519 0.238700 0.736614 Li\n0.503769 0.765014 0.263171 Li\n0.143945 0.142152 -0.000099 Mn\n0.893925 0.392151 0.499929 Mn\n0.736882 0.033054 0.701914 F\n0.332802 0.033093 0.297910 F\n0.269534 0.461316 0.806059 F\n0.656958 0.461573 0.193733 F\n0.784870 0.581046 0.797890 F\n0.213122 0.517744 0.306041 F\n0.213385 0.905155 0.693774 F\n0.784807 0.985101 0.201929 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.387019093340967,
"density_atomic": 0.09859549325442826,
"volume": 141.99431979991857,
"volume_molar": 6.107927006825463,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4192483387684727,
"spacegroup": 109
},
{
"id": "jvasp-14581",
"created_at": "2022-09-04T14:36:06.471812Z",
"updated_at": "2022-09-04T14:36:06.471835Z",
"structure_string": "Tm1 Cd1\n1.0\n3.667742 0.000000 0.000000\n0.000000 3.667742 -0.000000\n0.000000 0.000000 3.667742\nTm Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Tm",
"density": 9.46874209312669,
"density_atomic": 0.04053532507246281,
"volume": 49.339680795077086,
"volume_molar": 14.856525140071147,
"formula_full": "Tm1 Cd1",
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"formula_anonymous": "AB",
"energy_above_hull": 0.4192364166666666,
"spacegroup": 221
},
{
"id": "jvasp-117560",
"created_at": "2022-09-04T14:38:51.698867Z",
"updated_at": "2022-09-04T14:38:51.698889Z",
"structure_string": "Ba1 Se1 Cl1\n1.0\n7.620151 -0.000000 0.000000\n-0.000000 7.620151 0.000000\n-0.000000 -0.000000 8.511984\nBa Se Cl\n1 1 1\ndirect\n0.000000 0.000000 -0.005524 Ba\n0.000000 0.000000 0.663939 Se\n0.000000 0.000000 0.325266 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
],
"chemical_system": "Ba-Cl-Se",
"density": 0.8457526592991935,
"density_atomic": 0.006069645146823129,
"volume": 494.26283208174186,
"volume_molar": 99.21734490774978,
"formula_full": "Ba1 Se1 Cl1",
"formula_reduced": "BaSeCl",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-48575",
"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.0762325668652184,
"density_atomic": 0.08954855551057238,
"volume": 156.3397636084383,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
}
]
}