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{
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{
"id": "jvasp-110587",
"created_at": "2022-09-04T14:38:38.147157Z",
"updated_at": "2022-09-04T14:38:38.147166Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.330151 -0.011364 2.519372\n-1.207346 5.191624 2.519372\n-0.009021 -0.011335 6.773984\nGa Ag Se S\n2 2 2 2\ndirect\n0.249145 0.492921 0.501402 Ga\n0.492921 0.249146 0.001402 Ga\n0.735316 0.032876 0.498131 Ag\n0.032875 0.735315 -0.001868 Ag\n0.870663 0.605528 0.742395 Se\n0.605528 0.870663 0.242396 Se\n0.362605 0.160944 0.758070 S\n0.160944 0.362605 0.258071 S\n",
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"volume": 187.6626331377128,
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{
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"created_at": "2022-09-04T14:37:33.702371Z",
"updated_at": "2022-09-04T14:37:33.702389Z",
"structure_string": "Pm1 Al1 Cu2\n1.0\n0.000000 3.294845 3.294845\n3.294845 -0.000000 3.294845\n3.294845 3.294845 0.000000\nPm Al Cu\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pm\n0.250000 0.250000 0.250000 Al\n0.499999 0.499999 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"density": 6.942120129455129,
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"volume": 71.5376981917168,
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"formula_full": "Pm1 Al1 Cu2",
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{
"id": "jvasp-85923",
"created_at": "2022-09-04T14:35:53.226864Z",
"updated_at": "2022-09-04T14:35:53.226894Z",
"structure_string": "Ba1 B2 F8\n1.0\n4.454355 -0.001198 -1.643140\n-0.691720 4.636728 -1.878542\n0.022918 0.003778 6.791186\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285934 0.347380 0.694725 B\n0.714065 0.652620 0.305276 B\n0.464870 0.614725 0.769283 F\n0.857180 0.771522 0.543090 F\n0.464892 0.154607 0.769246 F\n0.063190 0.399293 0.798587 F\n0.535107 0.845393 0.230755 F\n0.535130 0.385276 0.230718 F\n0.142820 0.228479 0.456911 F\n0.936809 0.600708 0.201414 F\n",
"nsites": 11,
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"elements": [
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"B",
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],
"chemical_system": "B-Ba-F",
"density": 3.675735574160319,
"density_atomic": 0.07830987427719253,
"volume": 140.46759877385873,
"volume_molar": 7.690142291230733,
"formula_full": "Ba1 B2 F8",
"formula_reduced": "BaB2F8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.5225593996969697,
"spacegroup": 12
},
{
"id": "jvasp-63291",
"created_at": "2022-09-04T14:36:07.744679Z",
"updated_at": "2022-09-04T14:36:07.744700Z",
"structure_string": "Ba1 B2 F8\n1.0\n2.525105 6.304212 -0.021792\n-2.525105 6.304212 -0.021792\n0.000000 1.771240 4.407457\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.652631 0.652631 0.286073 B\n0.347369 0.347369 0.713929 B\n0.600654 0.600654 0.063552 F\n0.399345 0.399345 0.936449 F\n0.771547 0.771547 0.142764 F\n0.228452 0.228452 0.857238 F\n0.385342 0.845432 0.464992 F\n0.154567 0.614657 0.535009 F\n0.614657 0.154567 0.535009 F\n0.845432 0.385342 0.464992 F\n",
"nsites": 11,
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"elements": [
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"F"
],
"chemical_system": "B-Ba-F",
"density": 3.6744234040839263,
"density_atomic": 0.07828191909063478,
"volume": 140.51776103322408,
"volume_molar": 7.692888511110168,
"formula_full": "Ba1 B2 F8",
"formula_reduced": "BaB2F8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.5225457633333335,
"spacegroup": 12
},
{
"id": "jvasp-86522",
"created_at": "2022-09-04T14:35:41.932216Z",
"updated_at": "2022-09-04T14:35:41.932245Z",
"structure_string": "Ba1 B2 F8\n1.0\n4.453919 -0.001195 -1.643304\n-0.691604 4.636749 -1.878605\n0.022777 0.003805 6.791533\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285841 0.347379 0.694731 B\n0.714160 0.652619 0.305268 B\n0.464768 0.614749 0.769360 F\n0.857106 0.771532 0.543095 F\n0.464807 0.154639 0.769322 F\n0.062952 0.399237 0.798453 F\n0.535195 0.845359 0.230677 F\n0.535234 0.385249 0.230639 F\n0.142896 0.228466 0.456904 F\n0.937050 0.600761 0.201546 F\n",
"nsites": 11,
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"elements": [
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"F"
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"chemical_system": "B-Ba-F",
"density": 3.6759113097205587,
"density_atomic": 0.0783136182433595,
"volume": 140.46088339090028,
"volume_molar": 7.689774645944978,
"formula_full": "Ba1 B2 F8",
"formula_reduced": "BaB2F8",
"formula_anonymous": "AB2C8",
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"spacegroup": 12
},
{
"id": "jvasp-116355",
"created_at": "2022-09-04T14:38:30.921371Z",
"updated_at": "2022-09-04T14:38:30.921392Z",
"structure_string": "Na1 Hg1\n1.0\n3.253618 0.000000 0.000000\n0.000000 3.253618 0.000000\n0.000000 0.000000 6.016929\nNa Hg\n1 1\ndirect\n0.000000 0.000000 0.749986 Na\n0.000000 0.000000 0.250014 Hg\n",
"nsites": 2,
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"elements": [
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"density": 5.828725328165429,
"density_atomic": 0.031399445936238064,
"volume": 63.69539144293633,
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"formula_full": "Na1 Hg1",
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"spacegroup": 123
},
{
"id": "jvasp-39765",
"created_at": "2022-09-04T14:37:41.077478Z",
"updated_at": "2022-09-04T14:37:41.077517Z",
"structure_string": "Yb1 Pd2 Pb1\n1.0\n-0.000000 3.406405 3.406405\n3.406405 -0.000000 3.406405\n3.406405 3.406405 0.000000\nYb Pd Pb\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Yb\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.499999 Pd\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 4,
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"elements": [
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"Pb"
],
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"density": 12.457862581318352,
"density_atomic": 0.05059890878759184,
"volume": 79.05308821562775,
"volume_molar": 11.901720618680189,
"formula_full": "Yb1 Pd2 Pb1",
"formula_reduced": "YbPd2Pb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5224332300000001,
"spacegroup": 225
},
{
"id": "jvasp-51337",
"created_at": "2022-09-04T14:37:05.178298Z",
"updated_at": "2022-09-04T14:37:05.178323Z",
"structure_string": "Na2 Sr1 Fe1\n1.0\n-0.000246 3.850355 3.863468\n3.864822 -0.000445 3.863671\n3.864578 3.850314 -0.000206\nNa Sr Fe\n2 1 1\ndirect\n0.249995 0.249961 0.250002 Na\n0.750003 0.750036 0.749997 Na\n0.499999 0.499998 0.500000 Sr\n0.000004 0.000002 0.000003 Fe\n",
"nsites": 4,
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"elements": [
"Na",
"Sr",
"Fe"
],
"chemical_system": "Fe-Na-Sr",
"density": 2.7355693043979863,
"density_atomic": 0.034783760019126544,
"volume": 114.99619356275802,
"volume_molar": 17.313081612478367,
"formula_full": "Na2 Sr1 Fe1",
"formula_reduced": "Na2SrFe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5222799524999999,
"spacegroup": 225
},
{
"id": "jvasp-40608",
"created_at": "2022-09-04T14:38:04.431141Z",
"updated_at": "2022-09-04T14:38:04.431164Z",
"structure_string": "Li1 Lu1 Au2\n1.0\n0.000000 3.361247 3.361247\n3.361247 -0.000000 3.361247\n3.361247 3.361247 0.000000\nLi Lu Au\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750001 0.750001 0.750001 Lu\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"Lu",
"Au"
],
"chemical_system": "Au-Li-Lu",
"density": 12.589848572136221,
"density_atomic": 0.05266580330680742,
"volume": 75.95061214005963,
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"formula_full": "Li1 Lu1 Au2",
"formula_reduced": "LiLuAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5221077224999999,
"spacegroup": 225
},
{
"id": "jvasp-118272",
"created_at": "2022-09-04T14:38:50.752962Z",
"updated_at": "2022-09-04T14:38:50.752987Z",
"structure_string": "In1 P1 F1\n1.0\n4.573049 -0.000000 -0.000000\n-2.286525 3.960377 0.000000\n-0.000000 0.000000 2.900173\nIn P F\n1 1 1\ndirect\n0.333334 0.666666 0.000000 In\n0.666667 0.333333 0.000000 P\n0.000000 0.000000 0.000000 F\n",
"nsites": 3,
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"elements": [
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"P",
"F"
],
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"density": 5.2097165758256665,
"density_atomic": 0.05711562916165359,
"volume": 52.52502763313945,
"volume_molar": 10.54377032765518,
"formula_full": "In1 P1 F1",
"formula_reduced": "InPF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5218652508333333,
"spacegroup": 187
},
{
"id": "jvasp-12964",
"created_at": "2022-09-04T14:37:16.574776Z",
"updated_at": "2022-09-04T14:37:16.574798Z",
"structure_string": "Cd4 As6 Br2\n1.0\n6.299552 -0.018091 -0.846262\n-0.944463 6.228377 -0.846262\n-0.011316 -0.013124 8.116444\nCd As Br\n4 6 2\ndirect\n0.907334 0.607848 0.697577 Cd\n0.392152 0.092667 0.802422 Cd\n0.607847 0.907334 0.197578 Cd\n0.092666 0.392153 0.302423 Cd\n0.919218 0.821745 0.023535 As\n0.178255 0.080782 0.476465 As\n0.080782 0.178256 0.976465 As\n0.789680 0.210320 0.750000 As\n0.210319 0.789681 0.250000 As\n0.821745 0.919219 0.523535 As\n0.365034 0.634966 0.750000 Br\n0.634965 0.365035 0.250000 Br\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03771477137321253,
"volume": 318.17772090547993,
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"formula_full": "Cd4 As6 Br2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-22941",
"created_at": "2022-09-04T14:38:27.144167Z",
"updated_at": "2022-09-04T14:38:27.144185Z",
"structure_string": "Rb12 Sb4 Se16\n1.0\n9.867333 0.000000 0.000000\n-0.000000 10.243874 0.000000\n0.000000 0.000000 11.466230\nRb Sb Se\n12 4 16\ndirect\n0.937618 0.305150 0.955316 Rb\n0.437618 0.194850 0.955316 Rb\n0.562382 0.805150 0.455316 Rb\n0.062382 0.694850 0.044684 Rb\n0.139526 0.912312 0.750000 Rb\n0.639526 0.587687 0.750000 Rb\n0.360474 0.412312 0.250000 Rb\n0.860474 0.087687 0.250000 Rb\n0.062382 0.694850 0.455316 Rb\n0.437618 0.194850 0.544684 Rb\n0.562382 0.805150 0.044684 Rb\n0.937618 0.305150 0.544684 Rb\n0.723231 0.022035 0.750000 Sb\n0.223231 0.477964 0.750000 Sb\n0.776769 0.522035 0.250000 Sb\n0.276769 0.977964 0.250000 Sb\n0.819528 0.763854 0.250000 Se\n0.180472 0.236146 0.750000 Se\n0.004175 0.405910 0.250000 Se\n0.504175 0.094090 0.250000 Se\n0.495825 0.905910 0.750000 Se\n-0.004175 0.594090 0.750000 Se\n0.646785 0.466952 0.432837 Se\n0.146785 0.033048 0.067163 Se\n0.353214 0.533047 0.932837 Se\n0.353214 0.533047 0.567163 Se\n0.853214 0.966952 0.932837 Se\n0.146785 0.033048 0.432837 Se\n0.646785 0.466952 0.067163 Se\n0.319528 0.736146 0.250000 Se\n0.853214 0.966952 0.567163 Se\n0.680472 0.263854 0.750000 Se\n",
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],
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"volume": 1159.0032716242422,
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"formula_full": "Rb12 Sb4 Se16",
"formula_reduced": "Rb3SbSe4",
"formula_anonymous": "AB3C4",
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"spacegroup": 62
}
]
}