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{
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{
"id": "jvasp-105818",
"created_at": "2022-09-04T14:35:42.409844Z",
"updated_at": "2022-09-04T14:35:42.409874Z",
"structure_string": "Mg1 Ge1 Pd2\n1.0\n3.862888 0.000000 2.230239\n1.287629 3.641965 2.230239\n0.000000 0.000000 4.460478\nMg Ge Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500001 0.500000 Ge\n0.750000 0.750001 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"volume": 62.752247655726975,
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{
"id": "jvasp-105396",
"created_at": "2022-09-04T14:37:02.261354Z",
"updated_at": "2022-09-04T14:37:02.261371Z",
"structure_string": "Sr1 Mg3 O4\n1.0\n3.280579 -0.000000 0.000000\n0.000000 3.280579 0.000000\n-0.000000 -0.000000 8.914675\nSr Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.727455 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.272544 Mg\n0.000000 0.000000 0.275543 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.724456 O\n0.500000 0.500000 0.500000 O\n",
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],
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"volume": 95.94150258373656,
"volume_molar": 7.222165416064566,
"formula_full": "Sr1 Mg3 O4",
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"formula_anonymous": "AB3C4",
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{
"id": "jvasp-17859",
"created_at": "2022-09-04T14:37:30.876770Z",
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"structure_string": "Sr1 Al2 Pb2\n1.0\n4.148591 -0.000000 -1.535996\n-0.568695 4.109427 -1.535996\n0.580373 0.666221 7.938024\nSr Al Pb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249999 0.750001 0.499999 Al\n0.749999 0.250000 0.499999 Al\n0.379202 0.379203 0.758404 Pb\n0.620796 0.620798 0.241594 Pb\n",
"nsites": 5,
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"elements": [
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"Al",
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],
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"density_atomic": 0.034765515472928755,
"volume": 143.82067781774745,
"volume_molar": 17.3221673203417,
"formula_full": "Sr1 Al2 Pb2",
"formula_reduced": "Sr(AlPb)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-29500",
"created_at": "2022-09-04T14:37:58.368884Z",
"updated_at": "2022-09-04T14:37:58.368906Z",
"structure_string": "Zn8 Se4 Cl8 O12\n1.0\n7.652469 0.089822 0.000000\n-1.243772 7.530512 0.000000\n0.000000 0.000000 10.343143\nZn Se Cl O\n8 4 8 12\ndirect\n0.886338 0.234909 0.987908 Zn\n0.879101 0.923337 0.723909 Zn\n0.613662 0.765090 0.487908 Zn\n0.620900 0.076662 0.223909 Zn\n0.113662 0.765090 0.012092 Zn\n0.120900 0.076662 0.276091 Zn\n0.379101 0.923337 0.776091 Zn\n0.386338 0.234909 0.512092 Zn\n0.312705 0.190587 0.032371 Se\n0.812705 0.190587 0.467629 Se\n0.187295 0.809412 0.532371 Se\n0.687295 0.809412 0.967629 Se\n0.271445 0.590070 0.904656 Cl\n0.035928 0.765821 0.221408 Cl\n0.228555 0.409929 0.404656 Cl\n0.535928 0.765821 0.278592 Cl\n0.728555 0.409929 0.095344 Cl\n0.771445 0.590070 0.595344 Cl\n0.964072 0.234179 0.778592 Cl\n0.464072 0.234179 0.721408 Cl\n0.282214 0.984999 0.953159 O\n0.874326 0.122754 0.315894 O\n0.900106 0.804390 0.910593 O\n0.717786 0.015000 0.046841 O\n0.400106 0.804390 0.589407 O\n0.217786 0.015000 0.453159 O\n0.782214 0.984999 0.546841 O\n0.125674 0.877246 0.684106 O\n0.599894 0.195610 0.410593 O\n0.625674 0.877246 0.815893 O\n0.099894 0.195610 0.089407 O\n0.374326 0.122754 0.184106 O\n",
"nsites": 32,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Zn",
"density": 3.6556577965014756,
"density_atomic": 0.05358339655395076,
"volume": 597.1999174740745,
"volume_molar": 11.23881864027894,
"formula_full": "Zn8 Se4 Cl8 O12",
"formula_reduced": "Zn2SeCl2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.6793153502083333,
"spacegroup": 14
},
{
"id": "jvasp-36768",
"created_at": "2022-09-04T14:38:06.459374Z",
"updated_at": "2022-09-04T14:38:06.459392Z",
"structure_string": "Ba2 Ag2 O4\n1.0\n0.840011 3.759490 0.000000\n0.000000 0.000000 4.365695\n8.989742 -0.035056 0.000000\nBa Ag O\n2 2 4\ndirect\n0.668092 0.250000 0.663814 Ba\n0.331907 0.749999 0.336185 Ba\n0.937584 0.250000 0.124833 Ag\n0.062415 0.749999 0.875167 Ag\n0.818096 0.250000 0.363807 O\n0.057981 0.250000 0.884034 O\n0.181903 0.749999 0.636193 O\n0.942018 0.749999 0.115966 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.2338324644828,
"density_atomic": 0.05417291368261433,
"volume": 147.67527637280168,
"volume_molar": 11.116516263611425,
"formula_full": "Ba2 Ag2 O4",
"formula_reduced": "BaAgO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6793200575,
"spacegroup": 63
},
{
"id": "jvasp-53177",
"created_at": "2022-09-04T14:38:13.907315Z",
"updated_at": "2022-09-04T14:38:13.907335Z",
"structure_string": "Yb2 Bi4 Te8\n1.0\n8.091469 -0.000000 -2.877925\n-4.037645 7.021427 -2.855046\n-0.016178 -0.000000 8.588018\nYb Bi Te\n2 4 8\ndirect\n0.124999 0.750000 0.875000 Yb\n0.375000 0.250000 0.625000 Yb\n0.250000 0.507064 0.257064 Bi\n0.742936 0.492936 0.249999 Bi\n0.750000 0.992936 0.242935 Bi\n0.757064 0.007064 0.750000 Bi\n0.051622 0.430945 0.507195 Te\n0.448377 0.955572 0.379321 Te\n0.076249 0.069056 0.120678 Te\n0.423750 0.544429 0.992805 Te\n0.492805 0.044429 0.923750 Te\n0.620678 0.569056 0.576249 Te\n0.007194 0.930945 0.551622 Te\n0.879322 0.455571 0.948377 Te\n",
"nsites": 14,
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"elements": [
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"Bi",
"Te"
],
"chemical_system": "Bi-Te-Yb",
"density": 7.501875564489136,
"density_atomic": 0.028712658861587224,
"volume": 487.5898142170901,
"volume_molar": 20.97381781683976,
"formula_full": "Yb2 Bi4 Te8",
"formula_reduced": "Yb(BiTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.6793214809523811,
"spacegroup": 122
},
{
"id": "jvasp-120895",
"created_at": "2022-09-04T14:38:54.373630Z",
"updated_at": "2022-09-04T14:38:54.373653Z",
"structure_string": "Bi2 O2\n1.0\n3.538842 -0.155144 -0.501007\n-1.557161 -4.701349 0.481318\n1.428001 0.285090 -4.801923\nBi O\n2 2\ndirect\n-0.008284 0.055806 0.074376 Bi\n0.241910 0.512432 0.526343 Bi\n0.934081 0.636572 0.218872 O\n0.515318 0.212753 0.648248 O\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Bi-O",
"density": 9.663679549067037,
"density_atomic": 0.05173445662599605,
"volume": 77.31790881495486,
"volume_molar": 11.640483253812576,
"formula_full": "Bi2 O2",
"formula_reduced": "BiO",
"formula_anonymous": "AB",
"energy_above_hull": 0.6793588999999998,
"spacegroup": 1
},
{
"id": "jvasp-37406",
"created_at": "2022-09-04T14:38:03.524621Z",
"updated_at": "2022-09-04T14:38:03.524644Z",
"structure_string": "Tb2 Ag2 Se4\n1.0\n-2.842173 2.842173 6.161098\n2.842173 -2.842173 6.161098\n2.842173 2.842173 -6.161098\nTb Ag Se\n2 2 4\ndirect\n0.002171 0.002171 0.000000 Tb\n0.752171 0.252171 0.500000 Tb\n0.536596 0.536596 0.000000 Ag\n0.286596 0.786596 0.500000 Ag\n0.234465 0.234465 0.000000 Se\n0.984464 0.484467 0.500000 Se\n0.766770 0.766770 0.000000 Se\n0.516770 0.016769 0.500000 Se\n",
"nsites": 8,
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],
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"density": 7.085264751846389,
"density_atomic": 0.040185637281627336,
"volume": 199.07610134274412,
"volume_molar": 14.985803802975376,
"formula_full": "Tb2 Ag2 Se4",
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"formula_anonymous": "ABC2",
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"spacegroup": 109
},
{
"id": "jvasp-11200",
"created_at": "2022-09-04T14:37:09.275521Z",
"updated_at": "2022-09-04T14:37:09.275541Z",
"structure_string": "Na4 Pt2 Se4\n1.0\n3.737554 0.000000 0.000000\n-1.868777 5.365286 0.000000\n0.000000 0.000000 11.293748\nNa Pt Se\n4 2 4\ndirect\n0.438337 0.876674 0.868214 Na\n0.561662 0.123326 0.368214 Na\n0.827091 0.654186 0.598104 Na\n0.172907 0.345815 0.098104 Na\n0.138069 0.276138 0.751936 Pt\n0.861930 0.723863 0.251936 Pt\n0.552153 0.104307 0.628660 Se\n0.447846 0.895694 0.128660 Se\n0.723585 0.447173 0.875385 Se\n0.276414 0.552828 0.375385 Se\n",
"nsites": 10,
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],
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"density": 5.8508050095095046,
"density_atomic": 0.04415516924071919,
"volume": 226.47404985548465,
"volume_molar": 13.638586067169863,
"formula_full": "Na4 Pt2 Se4",
"formula_reduced": "Na2PtSe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"id": "jvasp-7661",
"created_at": "2022-09-04T14:36:44.438299Z",
"updated_at": "2022-09-04T14:36:44.438307Z",
"structure_string": "Ba1 Li1 P1\n1.0\n2.203980 -3.817406 -0.000000\n2.203980 3.817406 0.000000\n0.000000 -0.000000 4.516278\nBa Li P\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 P\n",
"nsites": 3,
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"density_atomic": 0.039476131861269664,
"volume": 75.99528774862875,
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"spacegroup": 187
},
{
"id": "jvasp-88682",
"created_at": "2022-09-04T14:36:12.663097Z",
"updated_at": "2022-09-04T14:36:12.663128Z",
"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.665532 0.000000 0.000000\n0.000000 10.246613 -4.115775\n0.000000 0.026834 11.172194\nRb Na Pb O\n12 4 4 16\ndirect\n0.620561 0.316966 0.892779 Rb\n0.679934 0.970254 0.330194 Rb\n0.179934 0.029745 0.169805 Rb\n0.879439 0.316966 0.392780 Rb\n0.887135 0.540765 0.185585 Rb\n0.112865 0.459234 0.814414 Rb\n0.820066 0.970254 0.830193 Rb\n0.612865 0.540765 0.685585 Rb\n0.120561 0.683033 0.607219 Rb\n0.379439 0.683033 0.107220 Rb\n0.320066 0.029745 0.669805 Rb\n0.387135 0.459234 0.314414 Rb\n0.619816 0.125378 0.109550 Na\n0.880184 0.125378 0.609549 Na\n0.119816 0.874622 0.390450 Na\n0.380184 0.874622 0.890449 Na\n0.853715 0.758947 0.009163 Pb\n0.146285 0.241052 0.990836 Pb\n0.353715 0.241052 0.490837 Pb\n0.646285 0.758947 0.509162 Pb\n0.991823 0.793857 0.188838 O\n0.617670 0.896823 0.049478 O\n0.075206 0.773823 0.880642 O\n0.508177 0.793857 0.688838 O\n0.424793 0.773823 0.380641 O\n0.882330 0.896822 0.549478 O\n0.382330 0.103177 0.950521 O\n0.735810 0.568535 0.942311 O\n0.924793 0.226176 0.119357 O\n0.575206 0.226176 0.619357 O\n0.008177 0.206142 0.811161 O\n0.117670 0.103177 0.450521 O\n0.235810 0.431465 0.557688 O\n0.264189 0.431465 0.057688 O\n0.764189 0.568535 0.442311 O\n0.491823 0.206142 0.311161 O\n",
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],
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"density_atomic": 0.047133543780916276,
"volume": 763.787254515242,
"volume_molar": 12.776762103846481,
"formula_full": "Rb12 Na4 Pb4 O16",
"formula_reduced": "Rb3NaPbO4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 14
},
{
"id": "jvasp-15401",
"created_at": "2022-09-04T14:36:15.501555Z",
"updated_at": "2022-09-04T14:36:15.501584Z",
"structure_string": "Y1 Cu2 Ge2\n1.0\n3.817885 0.000000 -1.392250\n-0.507705 3.783977 -1.392250\n-0.002170 -0.002481 5.924956\nY Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.249999 0.750001 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.619166 0.619168 0.238335 Ge\n0.380832 0.380833 0.761665 Ge\n",
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],
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"density": 7.01080367025555,
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"volume": 85.57021591796868,
"volume_molar": 10.306317702432,
"formula_full": "Y1 Cu2 Ge2",
"formula_reduced": "Y(CuGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6797976499999998,
"spacegroup": 139
}
]
}