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{
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{
"id": "jvasp-104803",
"created_at": "2022-09-04T14:36:54.239934Z",
"updated_at": "2022-09-04T14:36:54.239971Z",
"structure_string": "K2 Li1 Sb1 F6\n1.0\n5.179186 -0.000000 2.990204\n1.726395 4.882983 2.990204\n-0.000000 -0.000000 5.980408\nK Li Sb F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sb\n0.740618 0.259383 0.259382 F\n0.259383 0.259383 0.740617 F\n0.259384 0.740617 0.740616 F\n0.259384 0.740617 0.259382 F\n0.740618 0.259383 0.740616 F\n0.740619 0.740617 0.259381 F\n",
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"formula_full": "K2 Li1 Sb1 F6",
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{
"id": "jvasp-58923",
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"updated_at": "2022-09-04T14:36:54.263936Z",
"structure_string": "K8 Hg4 S8\n1.0\n7.003709 -0.000000 0.000000\n-0.000000 8.057092 0.000000\n0.000000 0.000000 10.765852\nK Hg S\n8 4 8\ndirect\n0.750000 0.954412 0.886795 K\n0.250000 0.545588 0.886795 K\n0.500000 0.250000 0.394024 K\n0.000000 0.250000 0.394024 K\n0.500000 0.750000 0.605976 K\n0.000000 0.750000 0.605976 K\n0.250000 0.045588 0.113205 K\n0.750000 0.454412 0.113205 K\n0.250000 0.162903 0.714866 Hg\n0.250000 0.662903 0.285134 Hg\n0.750000 0.337097 0.714866 Hg\n0.750000 0.837097 0.285134 Hg\n0.750000 0.078955 0.162496 S\n0.250000 0.416266 0.605483 S\n0.750000 0.583733 0.394517 S\n0.250000 0.421045 0.162496 S\n0.250000 0.916266 0.394517 S\n0.750000 0.578955 0.837504 S\n0.250000 0.921045 0.837504 S\n0.750000 0.083734 0.605483 S\n",
"nsites": 20,
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"elements": [
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"Hg",
"S"
],
"chemical_system": "Hg-K-S",
"density": 3.749235986499539,
"density_atomic": 0.03292116342714278,
"volume": 607.5119442319111,
"volume_molar": 18.292612207729196,
"formula_full": "K8 Hg4 S8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 57
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{
"id": "jvasp-42890",
"created_at": "2022-09-04T14:37:05.060389Z",
"updated_at": "2022-09-04T14:37:05.060419Z",
"structure_string": "Er2 Tl1 Cd1\n1.0\n0.000000 3.709128 3.709128\n3.709128 -0.000000 3.709128\n3.709128 3.709128 -0.000000\nEr Tl Cd\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.499999 0.499999 0.499999 Er\n0.749999 0.749999 0.749999 Tl\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.597243636417486,
"density_atomic": 0.03919354378449449,
"volume": 102.05762515362174,
"volume_molar": 15.36513460766067,
"formula_full": "Er2 Tl1 Cd1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-9391",
"created_at": "2022-09-04T14:36:49.312337Z",
"updated_at": "2022-09-04T14:36:49.312359Z",
"structure_string": "Na4 Cu2 F8\n1.0\n0.000000 3.309737 -0.025998\n9.276094 0.000000 0.000000\n0.000000 -0.279801 -5.635030\nNa Cu F\n4 2 8\ndirect\n0.516852 0.817590 0.415784 Na\n0.483149 0.317590 0.084216 Na\n0.516852 0.682410 0.915784 Na\n0.483149 0.182410 0.584216 Na\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.012035 0.692936 0.624458 F\n0.987966 0.192936 0.875542 F\n0.987966 0.307063 0.375542 F\n0.012035 0.807063 0.124458 F\n0.579814 0.949845 0.761797 F\n0.420187 0.449846 0.738204 F\n0.579814 0.550154 0.261796 F\n0.420187 0.050154 0.238204 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.5599477863294107,
"density_atomic": 0.08089167378376673,
"volume": 173.07096447804628,
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"formula_full": "Na4 Cu2 F8",
"formula_reduced": "Na2CuF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-14902",
"created_at": "2022-09-04T14:36:49.287408Z",
"updated_at": "2022-09-04T14:36:49.287432Z",
"structure_string": "Ba1 Rh1 F6\n1.0\n4.907763 -0.016656 -0.697141\n-0.800852 4.842009 -0.697141\n-0.014176 -0.016656 4.957009\nBa Rh F\n1 1 6\ndirect\n0.499999 0.499999 0.500000 Ba\n0.000000 0.000000 0.000000 Rh\n0.719040 0.719040 0.073017 F\n0.719040 0.073015 0.719041 F\n0.280959 0.926983 0.280960 F\n0.280958 0.280958 0.926984 F\n0.926983 0.280958 0.280959 F\n0.073016 0.719040 0.719041 F\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ba1 Rh1 F6",
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"spacegroup": 166
},
{
"id": "jvasp-106614",
"created_at": "2022-09-04T14:36:49.276172Z",
"updated_at": "2022-09-04T14:36:49.276199Z",
"structure_string": "Yb1 Pm1 Cu2\n1.0\n4.240011 -0.000000 2.447972\n1.413337 3.997521 2.447972\n-0.000000 -0.000000 4.895943\nYb Pm Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.499999 Pm\n0.750000 0.750000 0.749999 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
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"elements": [
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"Pm",
"Cu"
],
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"density_atomic": 0.04820209353941654,
"volume": 82.98394750694925,
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"formula_full": "Yb1 Pm1 Cu2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-14060",
"created_at": "2022-09-04T14:36:54.279300Z",
"updated_at": "2022-09-04T14:36:54.279317Z",
"structure_string": "Yb4 Cd2 Pd4\n1.0\n7.503841 0.000000 0.000000\n0.000000 7.503841 -0.000000\n0.000000 -0.000000 3.803043\nYb Cd Pd\n4 2 4\ndirect\n0.334710 0.834710 0.500000 Yb\n0.834710 0.665290 0.500000 Yb\n0.165290 0.334710 0.500000 Yb\n0.665290 0.165290 0.500000 Yb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.365535 0.134465 0.000000 Pd\n0.865535 0.365535 0.000000 Pd\n0.134465 0.634465 0.000000 Pd\n0.634465 0.865535 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Yb",
"density": 10.411596122440073,
"density_atomic": 0.04669834806322971,
"volume": 214.14033717980706,
"volume_molar": 12.895832528906597,
"formula_full": "Yb4 Cd2 Pd4",
"formula_reduced": "Yb2CdPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 127
},
{
"id": "jvasp-107458",
"created_at": "2022-09-04T14:36:54.295868Z",
"updated_at": "2022-09-04T14:36:54.295889Z",
"structure_string": "Li2 Cl2\n1.0\n3.883451 0.000000 0.000000\n-1.941726 3.363167 0.000000\n-0.000000 -0.000000 6.219141\nLi Cl\n2 2\ndirect\n0.666666 0.333334 0.877958 Li\n0.333333 0.666667 0.377958 Li\n0.666666 0.333334 0.497043 Cl\n0.333333 0.666667 0.997042 Cl\n",
"nsites": 4,
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"elements": [
"Li",
"Cl"
],
"chemical_system": "Cl-Li",
"density": 1.7333522264170498,
"density_atomic": 0.04924513420649234,
"volume": 81.22629909439156,
"volume_molar": 12.228905164007164,
"formula_full": "Li2 Cl2",
"formula_reduced": "LiCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-31822",
"created_at": "2022-09-04T14:37:04.274298Z",
"updated_at": "2022-09-04T14:37:04.274317Z",
"structure_string": "Sb2 Kr6 F22\n1.0\n7.136516 -0.068229 3.511253\n-0.338832 7.952100 2.999912\n-0.065096 0.014342 8.976062\nSb Kr F\n2 6 22\ndirect\n0.292329 0.678139 0.780504 Sb\n0.707671 0.321861 0.219495 Sb\n0.807686 0.854689 0.712179 Kr\n0.192314 0.145311 0.287820 Kr\n0.227146 0.164517 0.778034 Kr\n0.772855 0.835483 0.221966 Kr\n0.693602 0.330389 0.726750 Kr\n0.306398 0.669610 0.273249 Kr\n0.128549 0.555215 0.260792 F\n0.871452 0.444785 0.739207 F\n0.774789 0.444895 0.330666 F\n0.225211 0.555105 0.669334 F\n0.484266 0.799669 0.312017 F\n0.515734 0.200331 0.687982 F\n0.669043 0.530523 0.063622 F\n0.024065 0.893130 0.148662 F\n0.036673 0.681651 0.939788 F\n0.632586 0.198304 0.113601 F\n0.367414 0.801696 0.886399 F\n0.448735 0.317630 0.380838 F\n0.551265 0.682369 0.619161 F\n0.261661 0.887625 0.619065 F\n0.738339 0.112374 0.380934 F\n0.674294 0.927796 0.915059 F\n0.325706 0.072204 0.084940 F\n0.946465 0.790710 0.504324 F\n0.053535 0.209289 0.495675 F\n0.975935 0.106870 0.851337 F\n0.963327 0.318348 0.060212 F\n0.330957 0.469477 0.936377 F\n",
"nsites": 30,
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"density_atomic": 0.05874365930463531,
"volume": 510.69341534249264,
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"formula_full": "Sb2 Kr6 F22",
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},
{
"id": "jvasp-96916",
"created_at": "2022-09-04T14:36:49.325642Z",
"updated_at": "2022-09-04T14:36:49.325656Z",
"structure_string": "Ca3 Hg33\n1.0\n9.935092 -0.000000 0.000000\n0.000000 9.935092 0.000000\n0.000000 0.000000 9.935092\nCa Hg\n3 33\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.657380 0.000000 0.657380 Hg\n0.342619 0.657380 0.000000 Hg\n0.000000 0.657380 0.657380 Hg\n0.500000 0.263515 0.263515 Hg\n0.500000 0.736485 0.263515 Hg\n0.500000 0.263515 0.736485 Hg\n0.736485 0.263515 0.500000 Hg\n0.342619 0.000000 0.657380 Hg\n0.736485 0.500000 0.263515 Hg\n0.263515 0.500000 0.263515 Hg\n0.736485 0.736485 0.500000 Hg\n0.263515 0.500000 0.736485 Hg\n0.736485 0.500000 0.736485 Hg\n0.263515 0.263515 0.500000 Hg\n0.657380 0.657380 0.000000 Hg\n0.657380 0.000000 0.342619 Hg\n0.263515 0.736485 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.152416 0.152416 0.152416 Hg\n0.152416 0.847584 0.152416 Hg\n0.152416 0.152416 0.847584 Hg\n0.847584 0.152416 0.152416 Hg\n0.847584 0.847584 0.152416 Hg\n0.342619 0.000000 0.342619 Hg\n0.152416 0.847584 0.847584 Hg\n0.847584 0.847584 0.847584 Hg\n0.000000 0.342619 0.342619 Hg\n0.000000 0.657380 0.342619 Hg\n0.000000 0.342619 0.657380 Hg\n0.342619 0.342619 0.000000 Hg\n0.657380 0.342619 0.000000 Hg\n0.847584 0.152416 0.847584 Hg\n0.500000 0.736485 0.736485 Hg\n",
"nsites": 36,
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"elements": [
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"density_atomic": 0.03671020599775403,
"volume": 980.65371799337,
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"formula_full": "Ca3 Hg33",
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},
{
"id": "jvasp-7730",
"created_at": "2022-09-04T14:37:04.195160Z",
"updated_at": "2022-09-04T14:37:04.195185Z",
"structure_string": "Ho1 Cd1 Cu4\n1.0\n4.411077 0.000000 2.546736\n1.470359 4.158803 2.546736\n-0.000000 0.000000 5.093473\nHo Cd Cu\n1 1 4\ndirect\n0.750001 0.749999 0.750001 Ho\n0.000000 0.000000 0.000000 Cd\n0.374324 0.877028 0.374324 Cu\n0.877029 0.374323 0.374324 Cu\n0.374324 0.374323 0.374324 Cu\n0.374324 0.374323 0.877028 Cu\n",
"nsites": 6,
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"elements": [
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"formula_full": "Ho1 Cd1 Cu4",
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},
{
"id": "jvasp-10498",
"created_at": "2022-09-04T14:36:49.161253Z",
"updated_at": "2022-09-04T14:36:49.161283Z",
"structure_string": "Li2 Ga2 Pd2 F12\n1.0\n2.556874 -4.428636 0.000000\n2.556874 4.428636 -0.000000\n-0.000000 -0.000000 9.235972\nLi Ga Pd F\n2 2 2 12\ndirect\n0.666666 0.333332 0.750000 Li\n0.333332 0.666666 0.250000 Li\n0.333332 0.666666 0.750000 Ga\n0.666666 0.333332 0.250000 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.011721 0.360987 0.864618 F\n0.360987 0.011721 0.364618 F\n0.349264 0.988277 0.864618 F\n0.349265 0.360987 0.635382 F\n0.639011 0.988277 0.635382 F\n0.650734 0.011721 0.135382 F\n0.360987 0.349265 0.135382 F\n0.988277 0.349264 0.364618 F\n0.988277 0.639011 0.135382 F\n0.011721 0.650734 0.635382 F\n0.639011 0.650733 0.864618 F\n0.650733 0.639011 0.364618 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "F-Ga-Li-Pd",
"density": 4.7168539966665755,
"density_atomic": 0.0860558876753665,
"volume": 209.16639739865818,
"volume_molar": 6.997941596648985,
"formula_full": "Li2 Ga2 Pd2 F12",
"formula_reduced": "LiGaPdF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.0,
"spacegroup": 163
}
]
}