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{
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{
"id": "jvasp-43950",
"created_at": "2022-09-04T14:37:18.220901Z",
"updated_at": "2022-09-04T14:37:18.220921Z",
"structure_string": "Li4 Mn2 F8\n1.0\n4.571041 2.682332 0.101605\n-4.571041 2.682332 -0.101605\n0.020020 0.000000 6.071104\nLi Mn F\n4 2 8\ndirect\n0.318669 0.635709 0.173137 Li\n0.017055 0.017055 0.500000 Li\n0.025075 0.025075 0.000000 Li\n0.635709 0.318669 0.826862 Li\n0.394516 0.707924 0.683103 Mn\n0.707924 0.394516 0.316896 Mn\n0.352514 0.902791 0.959542 F\n0.149266 0.706574 0.427601 F\n0.263208 0.280179 0.735758 F\n0.787671 0.730007 0.753729 F\n0.730007 0.787671 0.246271 F\n0.280179 0.263208 0.264241 F\n0.706574 0.149266 0.572398 F\n0.902791 0.352514 0.040458 F\n",
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"density_atomic": 0.09404474959402169,
"volume": 148.8653014701627,
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"formula_full": "Li4 Mn2 F8",
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{
"id": "jvasp-34829",
"created_at": "2022-09-04T14:37:11.045040Z",
"updated_at": "2022-09-04T14:37:11.045050Z",
"structure_string": "Li2 Cu4 O8\n1.0\n5.060110 0.000000 2.921456\n1.686703 4.770718 2.921456\n-0.000000 0.000000 5.842912\nLi Cu O\n2 4 8\ndirect\n0.125001 0.125000 0.125000 Li\n0.874999 0.874999 0.875002 Li\n0.499999 0.500001 0.500001 Cu\n0.500001 -0.000000 0.500000 Cu\n0.000001 0.500001 0.500000 Cu\n0.499999 0.500001 0.000001 Cu\n0.737768 0.737769 0.286695 O\n0.737768 0.737769 0.737770 O\n0.262232 0.262231 0.713305 O\n0.262232 0.713307 0.262232 O\n0.262232 0.262231 0.262232 O\n0.713306 0.262231 0.262232 O\n0.737769 0.286693 0.737770 O\n0.286694 0.737769 0.737770 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.662709377939656,
"density_atomic": 0.09925559254296973,
"volume": 141.04998661852852,
"volume_molar": 6.067306240092108,
"formula_full": "Li2 Cu4 O8",
"formula_reduced": "Li(CuO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-25440",
"created_at": "2022-09-04T14:37:30.556875Z",
"updated_at": "2022-09-04T14:37:30.556903Z",
"structure_string": "Nb6 Te6 As2\n1.0\n5.250471 -9.094083 0.000000\n5.250471 9.094083 0.000000\n0.000000 0.000000 3.614554\nNb Te As\n6 6 2\ndirect\n0.495993 0.874631 0.250000 Nb\n0.125368 0.621360 0.250000 Nb\n0.504007 0.125368 0.749999 Nb\n0.378640 0.504007 0.250000 Nb\n0.874631 0.378640 0.749999 Nb\n0.621360 0.495993 0.749999 Nb\n0.051462 0.328190 0.250000 Te\n0.948538 0.671810 0.749999 Te\n0.723272 0.051462 0.749999 Te\n0.671810 0.723272 0.250000 Te\n0.328190 0.276728 0.749999 Te\n0.276728 0.948538 0.250000 Te\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.749999 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Te",
"As"
],
"chemical_system": "As-Nb-Te",
"density": 7.085573512529729,
"density_atomic": 0.04055889785615246,
"volume": 345.1770324147581,
"volume_molar": 14.847890545148259,
"formula_full": "Nb6 Te6 As2",
"formula_reduced": "Nb3Te3As",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.437004749999999,
"spacegroup": 176
},
{
"id": "jvasp-9512",
"created_at": "2022-09-04T14:37:10.662387Z",
"updated_at": "2022-09-04T14:37:10.662420Z",
"structure_string": "Cr2 Si2 O10\n1.0\n5.036376 0.218231 0.191980\n-0.495311 5.003156 -0.083736\n-1.692296 -2.324915 6.737119\nCr Si O\n2 2 10\ndirect\n0.498762 0.949752 0.464119 Cr\n0.933945 0.501597 0.979035 Cr\n0.059383 0.891095 0.745834 Si\n0.969903 0.160082 0.284850 Si\n0.119732 0.200532 0.922035 O\n0.733736 0.824938 0.634157 O\n0.878176 0.855889 0.104391 O\n0.296547 0.205859 0.394037 O\n0.793631 0.158191 0.449632 O\n0.898381 0.418679 0.199905 O\n0.238166 0.872251 0.581708 O\n0.139826 0.649234 0.848413 O\n0.431702 0.695229 0.263936 O\n0.649771 0.382720 0.825723 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cr-O-Si",
"density": 3.1019728182189157,
"density_atomic": 0.08168713285863728,
"volume": 171.38562108952382,
"volume_molar": 7.372202388865264,
"formula_full": "Cr2 Si2 O10",
"formula_reduced": "CrSiO5",
"formula_anonymous": "ABC5",
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"spacegroup": 1
},
{
"id": "jvasp-35128",
"created_at": "2022-09-04T14:37:32.730891Z",
"updated_at": "2022-09-04T14:37:32.730909Z",
"structure_string": "Ca4 Si2 O8\n1.0\n5.760667 0.000000 0.000000\n-2.880333 4.587109 0.000000\n0.000000 0.000000 7.035019\nCa Si O\n4 2 8\ndirect\n0.679326 0.358650 0.335730 Ca\n0.320676 0.641350 0.835730 Ca\n-0.000008 -0.000017 0.085695 Ca\n0.000008 0.000017 0.585695 Ca\n0.649857 0.299712 0.835713 Si\n0.350145 0.700288 0.335713 Si\n0.752914 0.505826 0.025005 O\n0.247087 0.494174 0.525005 O\n0.752957 0.505912 0.646461 O\n0.309245 0.077364 0.835698 O\n0.768120 0.077364 0.835698 O\n0.247045 0.494088 0.146461 O\n0.690756 0.922636 0.335698 O\n0.231881 0.922636 0.335698 O\n",
"nsites": 14,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.0770441997711897,
"density_atomic": 0.0753097021031645,
"volume": 185.899022423722,
"volume_molar": 7.99650057272893,
"formula_full": "Ca4 Si2 O8",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4734219199999998,
"spacegroup": 63
},
{
"id": "jvasp-29793",
"created_at": "2022-09-04T14:37:12.042571Z",
"updated_at": "2022-09-04T14:37:12.042596Z",
"structure_string": "Al2 H6 O6\n1.0\n4.755389 0.079707 1.186641\n2.084778 4.343468 2.021993\n-0.294683 0.463509 5.243466\nAl H O\n2 6 6\ndirect\n0.657721 0.679140 0.000942 Al\n0.342279 0.320862 -0.000943 Al\n0.617678 0.176335 0.579422 H\n0.382323 0.823666 0.420578 H\n-0.053651 0.379125 0.689676 H\n0.053652 0.620876 0.310324 H\n0.131306 0.897982 0.771107 H\n0.868695 0.102020 0.228892 H\n0.640448 0.095107 0.788365 O\n0.359553 0.904895 0.211634 O\n-0.018931 0.491530 0.777035 O\n0.018931 0.508470 0.222964 O\n0.350326 0.732258 0.780653 O\n0.649675 0.267744 0.219346 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
],
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"density": 2.4533424633346943,
"density_atomic": 0.1325844838603897,
"volume": 105.59304974737373,
"volume_molar": 4.542115777545479,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.448930471428572,
"spacegroup": 2
},
{
"id": "jvasp-57149",
"created_at": "2022-09-04T14:37:10.689049Z",
"updated_at": "2022-09-04T14:37:10.689067Z",
"structure_string": "Ca2 Cl4 O8\n1.0\n5.716736 0.000000 0.000000\n0.000000 5.227942 -2.382991\n0.000000 -0.059494 6.795654\nCa Cl O\n2 4 8\ndirect\n0.750001 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.250000 0.076888 0.153777 Cl\n0.750001 0.576888 0.153777 Cl\n0.250000 0.423113 0.846223 Cl\n0.750001 0.923112 0.846223 Cl\n0.409681 0.988069 0.300178 O\n0.409681 0.511932 0.699821 O\n0.590320 0.011932 0.699821 O\n0.090320 0.187891 0.699821 O\n0.909681 0.687891 0.699821 O\n0.909681 0.812110 0.300178 O\n0.590320 0.488069 0.300178 O\n0.090320 0.312110 0.300178 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.872750205062178,
"density_atomic": 0.06920770113216071,
"volume": 202.28962631290497,
"volume_molar": 8.701547171029382,
"formula_full": "Ca2 Cl4 O8",
"formula_reduced": "Ca(ClO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 68
},
{
"id": "jvasp-29884",
"created_at": "2022-09-04T14:37:30.589471Z",
"updated_at": "2022-09-04T14:37:30.589504Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n3.897464 0.000000 -0.000000\n-1.948732 3.375303 -0.000000\n-0.000000 -0.000000 25.214967\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 -0.000000 0.242096 Cd\n0.000000 -0.000000 0.757904 Cd\n0.666666 0.333333 0.394228 In\n0.333333 0.666666 0.605772 In\n0.666666 0.333333 0.902262 Ga\n0.333333 0.666666 0.097738 Ga\n0.666666 0.333333 0.559786 S\n0.333333 0.666666 0.700943 S\n0.666666 0.333333 0.060798 S\n0.333333 0.666666 0.440214 S\n0.666666 0.333333 0.814546 S\n0.666666 0.333333 0.299057 S\n0.333333 0.666666 0.185454 S\n0.333333 0.666666 0.939202 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.257271265925651,
"density_atomic": 0.04220605434004049,
"volume": 331.70596538606856,
"volume_molar": 14.268428674904232,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 164
},
{
"id": "jvasp-10035",
"created_at": "2022-09-04T14:37:10.608990Z",
"updated_at": "2022-09-04T14:37:10.609016Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n6.725559 -0.445791 -0.079236\n2.976713 6.047399 -0.079236\n3.169394 1.829851 5.175599\nCa Sn O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.004883 0.004884 0.995116 Sn\n0.245116 0.245116 0.254884 Sn\n0.625000 0.625001 0.124999 Sn\n0.625000 0.625000 0.624999 Sn\n0.394568 0.394568 0.363732 O\n0.437536 0.808724 0.376869 O\n0.394567 0.394568 0.847134 O\n0.808724 0.437537 0.376869 O\n0.441276 0.812464 0.873129 O\n0.812463 0.441277 0.873129 O\n0.855432 0.855433 0.402865 O\n0.855432 0.855433 0.886266 O\n",
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"elements": [
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],
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"density": 5.165840256472336,
"density_atomic": 0.0637682945994946,
"volume": 219.54483945240963,
"volume_molar": 9.443785187957229,
"formula_full": "Ca2 Sn4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-52144",
"created_at": "2022-09-04T14:37:19.931917Z",
"updated_at": "2022-09-04T14:37:19.931946Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n6.000428 0.148560 -0.179773\n3.128871 5.122242 -0.179773\n2.896316 1.672189 4.729663\nFe Cu O\n4 2 8\ndirect\n0.010119 0.010119 0.989881 Fe\n0.239882 0.239881 0.260119 Fe\n0.125000 0.625000 0.625000 Fe\n0.625001 0.125000 0.625000 Fe\n0.625000 0.624999 0.125001 Cu\n0.625001 0.625000 0.625000 Cu\n0.358724 0.358724 0.405171 O\n0.376874 0.848078 0.387524 O\n0.358724 0.358724 0.877382 O\n0.848079 0.376873 0.387524 O\n0.401923 0.873126 0.862476 O\n0.873127 0.401922 0.862476 O\n0.891277 0.891276 0.372618 O\n0.891277 0.891276 0.844829 O\n",
"nsites": 14,
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"density_atomic": 0.09548251809293366,
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"formula_full": "Fe4 Cu2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-10094",
"created_at": "2022-09-04T14:37:10.606530Z",
"updated_at": "2022-09-04T14:37:10.606554Z",
"structure_string": "Sr6 Ga2 N6\n1.0\n3.790506 -6.565349 0.000000\n3.790506 6.565349 -0.000000\n-0.000000 -0.000000 5.418132\nSr Ga N\n6 2 6\ndirect\n0.284492 0.357452 0.250000 Sr\n0.357451 0.072961 0.750000 Sr\n0.927040 0.284492 0.750000 Sr\n0.072961 0.715509 0.250000 Sr\n0.642550 0.927040 0.250000 Sr\n0.715509 0.642550 0.750000 Sr\n0.333334 0.666668 0.750000 Ga\n0.666668 0.333334 0.250000 Ga\n0.400142 0.092992 0.250000 N\n0.092992 0.692851 0.750000 N\n0.307150 0.400142 0.750000 N\n0.692851 0.599859 0.250000 N\n0.907009 0.307151 0.250000 N\n0.599859 0.907009 0.750000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ga-N-Sr",
"density": 4.613344402837809,
"density_atomic": 0.05191507108321809,
"volume": 269.6712093017936,
"volume_molar": 11.599985580963017,
"formula_full": "Sr6 Ga2 N6",
"formula_reduced": "Sr3GaN3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.0550701435714287,
"spacegroup": 176
},
{
"id": "jvasp-101852",
"created_at": "2022-09-04T14:37:11.822240Z",
"updated_at": "2022-09-04T14:37:11.822257Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.524255 -0.027013 0.764320\n0.826411 5.199302 1.236181\n-0.059212 -0.446434 7.149518\nH C S N O\n2 4 2 2 4\ndirect\n0.677218 0.623196 0.097895 H\n0.677916 0.121480 0.598831 H\n0.336135 0.892665 0.220322 C\n0.336319 0.390906 0.720865 C\n0.839559 0.300955 0.791048 C\n0.839595 0.802177 0.290123 C\n0.256033 0.183254 0.262278 S\n0.256284 0.682047 0.761456 S\n0.623108 0.754662 0.193428 N\n0.623408 0.252790 0.694474 N\n0.793053 0.375288 0.945058 O\n0.793392 0.875226 0.444580 O\n0.125882 0.750699 0.191786 O\n0.126149 0.248339 0.693271 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-H-N-O-S",
"density": 2.004821295593884,
"density_atomic": 0.08197220511126836,
"volume": 170.78959851081865,
"volume_molar": 7.346564304114545,
"formula_full": "H2 C4 S2 N2 O4",
"formula_reduced": "HC2SNO2",
"formula_anonymous": "ABCD2E2",
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"spacegroup": 1
}
]
}