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{
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"results": [
{
"id": "jvasp-21021",
"created_at": "2022-09-04T14:37:45.370785Z",
"updated_at": "2022-09-04T14:37:45.370807Z",
"structure_string": "Th1 Al8 Fe4\n1.0\n4.685320 0.000000 1.912297\n2.342660 6.223080 0.956148\n-0.008940 0.000000 6.717805\nTh Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.724413 0.775587 0.775588 Al\n0.500000 0.224413 0.775588 Al\n0.500000 0.775587 0.224414 Al\n0.275587 0.224413 0.224413 Al\n0.654694 0.345306 0.345307 Al\n0.345306 0.654694 0.654695 Al\n-0.000000 0.345306 0.654694 Al\n-0.000000 0.654694 0.345307 Al\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.500001 Fe\n",
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"density": 5.687726605245196,
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"volume": 195.9782438585296,
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"formula_full": "Th1 Al8 Fe4",
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{
"id": "jvasp-23808",
"created_at": "2022-09-04T14:37:39.071200Z",
"updated_at": "2022-09-04T14:37:39.071227Z",
"structure_string": "Er1 Mn12\n1.0\n4.242114 0.000000 1.664899\n2.121057 5.827723 0.832449\n-0.008040 0.000000 6.257328\nEr Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.725061 0.774939 0.774940 Mn\n0.499999 -0.000000 0.500000 Mn\n0.000001 0.500000 -0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.364444 0.635556 0.635556 Mn\n0.000000 0.364444 0.635556 Mn\n0.000001 0.635556 0.364444 Mn\n0.635556 0.364444 0.364444 Mn\n0.274939 0.225061 0.225061 Mn\n0.500000 0.774939 0.225061 Mn\n0.500000 0.225061 0.774939 Mn\n",
"nsites": 13,
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"volume": 154.77082878361713,
"volume_molar": 7.169628588283091,
"formula_full": "Er1 Mn12",
"formula_reduced": "ErMn12",
"formula_anonymous": "AB12",
"energy_above_hull": 4.933388222811671,
"spacegroup": 139
},
{
"id": "jvasp-22775",
"created_at": "2022-09-04T14:37:52.709495Z",
"updated_at": "2022-09-04T14:37:52.709522Z",
"structure_string": "Al12 Tc1\n1.0\n6.182153 0.000000 -2.185722\n-3.091077 5.353901 -2.185722\n-0.000000 -0.000000 6.557164\nAl Tc\n12 1\ndirect\n0.495924 0.307254 0.188670 Al\n0.307254 0.811330 0.118584 Al\n0.188669 0.881416 0.692745 Al\n0.692745 0.811330 0.504076 Al\n0.811330 0.118584 0.307254 Al\n0.692745 0.188670 0.881416 Al\n0.811330 0.504076 0.692745 Al\n0.188669 0.495924 0.307254 Al\n0.307254 0.188670 0.495924 Al\n0.118584 0.307254 0.811330 Al\n0.881415 0.692745 0.188670 Al\n0.504075 0.692745 0.811330 Al\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 13,
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"elements": [
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"Tc"
],
"chemical_system": "Al-Tc",
"density": 3.2270624230705027,
"density_atomic": 0.05989867575504764,
"volume": 217.03317871605023,
"volume_molar": 10.053879629371467,
"formula_full": "Al12 Tc1",
"formula_reduced": "Al12Tc",
"formula_anonymous": "AB12",
"energy_above_hull": 2.4169342384615384,
"spacegroup": 204
},
{
"id": "jvasp-46718",
"created_at": "2022-09-04T14:38:00.652506Z",
"updated_at": "2022-09-04T14:38:00.652533Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
"nsites": 13,
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"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9432004986718643,
"density_atomic": 0.0746715491635254,
"volume": 174.09575863400022,
"volume_molar": 8.064839724714883,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9489646153846154,
"spacegroup": 5
},
{
"id": "jvasp-23468",
"created_at": "2022-09-04T14:37:38.448778Z",
"updated_at": "2022-09-04T14:37:38.448803Z",
"structure_string": "Mg1 Fe6 Ge6\n1.0\n2.539813 -4.399086 -0.000000\n2.539813 4.399086 0.000000\n-0.000000 -0.000000 7.769599\nMg Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000001 0.249128 Fe\n0.499999 0.499999 0.249128 Fe\n-0.000001 0.500000 0.249128 Fe\n0.500000 -0.000001 0.750872 Fe\n0.499999 0.499999 0.750872 Fe\n-0.000001 0.500000 0.750872 Fe\n0.000000 0.000000 0.337392 Ge\n0.000000 0.000000 0.662608 Ge\n0.333332 0.666667 0.000000 Ge\n0.666667 0.333332 0.000000 Ge\n0.333332 0.666667 0.500000 Ge\n0.666667 0.333332 0.500000 Ge\n",
"nsites": 13,
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"elements": [
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"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Mg",
"density": 7.605729339244176,
"density_atomic": 0.07487736584820996,
"volume": 173.61721867130535,
"volume_molar": 8.042671763063854,
"formula_full": "Mg1 Fe6 Ge6",
"formula_reduced": "Mg(FeGe)6",
"formula_anonymous": "AB6C6",
"energy_above_hull": 2.317481365384615,
"spacegroup": 191
},
{
"id": "jvasp-39056",
"created_at": "2022-09-04T14:37:53.660975Z",
"updated_at": "2022-09-04T14:37:53.661002Z",
"structure_string": "Sm1 Mn4 Al8\n1.0\n-4.418329 4.418329 2.480966\n4.418329 -4.418329 2.480966\n4.418329 4.418329 -2.480966\nSm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.500001 0.500000 Mn\n1.000000 1.000000 0.500000 Mn\n0.500001 0.000001 0.000000 Mn\n0.000001 0.500001 0.000000 Mn\n0.500000 0.279593 0.779592 Al\n0.500001 0.720408 0.220407 Al\n0.720408 0.500001 0.220407 Al\n0.279593 0.500000 0.779592 Al\n-0.000000 0.658048 0.658048 Al\n-0.000000 0.341952 0.341952 Al\n0.341952 -0.000000 0.341952 Al\n0.658048 -0.000000 0.658048 Al\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Sm",
"density": 5.022540969098095,
"density_atomic": 0.06710369665834344,
"volume": 193.73001261300297,
"volume_molar": 8.974380041477534,
"formula_full": "Sm1 Mn4 Al8",
"formula_reduced": "Sm(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.998126941578249,
"spacegroup": 139
},
{
"id": "jvasp-54486",
"created_at": "2022-09-04T14:37:46.242285Z",
"updated_at": "2022-09-04T14:37:46.242311Z",
"structure_string": "Ba1 Co2 P2 O8\n1.0\n4.814443 -0.003360 -0.006183\n-2.404793 4.174879 -0.003106\n-2.394770 -1.376480 7.882704\nBa Co P O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.336524 0.167848 0.505320 Co\n0.663476 0.832152 0.494679 Co\n0.149367 0.574671 0.724277 P\n0.850633 0.425329 0.275722 P\n0.902226 0.144011 0.340630 O\n0.278542 0.639197 0.917782 O\n0.721458 0.360803 0.082217 O\n0.583063 0.438950 0.341057 O\n0.097774 0.855989 0.659369 O\n0.802972 0.241957 0.659370 O\n0.197028 0.758043 0.340629 O\n0.416936 0.561050 0.658943 O\n",
"nsites": 13,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Ba-Co-O-P",
"density": 4.670180077447103,
"density_atomic": 0.08213628417003566,
"volume": 158.273534423445,
"volume_molar": 7.331888483697624,
"formula_full": "Ba1 Co2 P2 O8",
"formula_reduced": "BaCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.817330520769231,
"spacegroup": 148
},
{
"id": "jvasp-29434",
"created_at": "2022-09-04T14:37:53.702783Z",
"updated_at": "2022-09-04T14:37:53.702809Z",
"structure_string": "Cu3 Se2 Cl2 O6\n1.0\n5.319048 0.075549 1.535571\n1.616304 5.068091 1.535571\n-0.021577 -0.016002 7.616257\nCu Se Cl O\n3 2 2 6\ndirect\n0.593942 0.593942 0.156312 Cu\n0.000000 0.000000 0.000000 Cu\n0.406057 0.406058 0.843689 Cu\n0.166018 0.166019 0.265122 Se\n0.833981 0.833982 0.734879 Se\n0.294526 0.294527 0.623945 Cl\n0.705473 0.705473 0.376055 Cl\n0.725948 0.107304 0.852557 O\n0.274051 0.892696 0.147444 O\n0.354871 0.354871 0.131963 O\n0.645128 0.645129 0.868037 O\n0.892696 0.274052 0.147443 O\n0.107303 0.725948 0.852557 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Cu",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Se",
"density": 4.182651932857679,
"density_atomic": 0.06352587765810433,
"volume": 204.64101369784888,
"volume_molar": 9.479822998134878,
"formula_full": "Cu3 Se2 Cl2 O6",
"formula_reduced": "Cu3Se2(ClO3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 1.474209786025641,
"spacegroup": 12
},
{
"id": "jvasp-11052",
"created_at": "2022-09-04T14:37:34.696828Z",
"updated_at": "2022-09-04T14:37:34.696859Z",
"structure_string": "Ca1 Mn2 F10\n1.0\n5.053650 0.056367 -1.984187\n-2.035547 4.990701 -0.654987\n-0.269807 -0.056165 7.455273\nCa Mn F\n1 2 10\ndirect\n0.288789 0.538789 0.749999 Ca\n-0.000338 0.008406 0.007797 Mn\n0.500608 0.991865 0.492202 Mn\n0.331021 0.081022 0.250000 F\n0.669566 0.919567 0.749999 F\n0.549110 0.724334 0.374308 F\n0.850024 0.174803 0.125691 F\n0.786703 0.692707 0.022292 F\n0.170413 0.764411 0.477707 F\n0.186182 0.316504 0.965277 F\n0.851226 0.220905 0.534721 F\n0.150369 0.836251 0.876102 F\n0.460148 0.274266 0.623896 F\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
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"density": 3.037908933146891,
"density_atomic": 0.06996311459040346,
"volume": 185.81219655682904,
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"formula_full": "Ca1 Mn2 F10",
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"formula_anonymous": "AB2C10",
"energy_above_hull": 0.4081298252122015,
"spacegroup": 5
},
{
"id": "jvasp-39634",
"created_at": "2022-09-04T14:37:53.655234Z",
"updated_at": "2022-09-04T14:37:53.655253Z",
"structure_string": "Tb1 Mn12\n1.0\n-4.135248 4.135248 2.280162\n4.135248 -4.135248 2.280162\n4.135248 4.135248 -2.280162\nTb Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.499999 0.499999 0.500000 Mn\n0.000001 0.000001 0.500000 Mn\n0.499999 0.999998 0.000000 Mn\n0.999998 0.499999 0.000000 Mn\n-0.000000 0.364749 0.364749 Mn\n-0.000000 0.635253 0.635253 Mn\n0.635253 -0.000000 0.635253 Mn\n0.364749 -0.000000 0.364749 Mn\n0.500001 0.273066 0.773067 Mn\n0.500000 0.726934 0.226933 Mn\n0.726934 0.500000 0.226933 Mn\n0.273066 0.500001 0.773067 Mn\n",
"nsites": 13,
"nelements": 2,
"elements": [
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],
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"density": 8.71104273495014,
"density_atomic": 0.08335171436596578,
"volume": 155.9655982949784,
"volume_molar": 7.224975281922892,
"formula_full": "Tb1 Mn12",
"formula_reduced": "TbMn12",
"formula_anonymous": "AB12",
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"spacegroup": 139
},
{
"id": "jvasp-12359",
"created_at": "2022-09-04T14:37:45.294988Z",
"updated_at": "2022-09-04T14:37:45.295011Z",
"structure_string": "K2 Pb1 S2 O8\n1.0\n5.169288 0.023946 5.586138\n2.204003 4.675948 5.586138\n0.037567 0.023946 7.610852\nK Pb S O\n2 1 2 8\ndirect\n0.798793 0.798796 0.798793 K\n0.201206 0.201207 0.201206 K\n0.000000 0.000000 0.000000 Pb\n0.597489 0.597491 0.597489 S\n0.402510 0.402511 0.402510 S\n0.719951 0.719953 0.278890 O\n0.719951 0.278892 0.719951 O\n0.278890 0.719953 0.719951 O\n0.721109 0.280050 0.280048 O\n0.280048 0.280050 0.721109 O\n0.331234 0.331235 0.331234 O\n0.668765 0.668767 0.668765 O\n0.280048 0.721110 0.280049 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.07135416763872834,
"volume": 182.18977853991657,
"volume_molar": 8.439788395389268,
"formula_full": "K2 Pb1 S2 O8",
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"formula_anonymous": "AB2C2D8",
"energy_above_hull": 1.8894942169230768,
"spacegroup": 166
},
{
"id": "jvasp-35211",
"created_at": "2022-09-04T14:37:59.816290Z",
"updated_at": "2022-09-04T14:37:59.816299Z",
"structure_string": "Li1 C12\n1.0\n2.147236 -3.719121 0.000000\n2.147236 3.719121 -0.000000\n-0.000000 0.000000 6.973156\nLi C\n1 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.333226 0.000000 0.266485 C\n0.666775 0.666775 0.266485 C\n0.000000 0.333226 0.266485 C\n0.666775 0.000001 0.266485 C\n0.333227 0.333227 0.266485 C\n0.000001 0.666775 0.266485 C\n0.666775 0.000001 0.733515 C\n0.333227 0.333227 0.733515 C\n0.000001 0.666775 0.733515 C\n0.333226 0.000000 0.733515 C\n0.666775 0.666775 0.733515 C\n0.000000 0.333226 0.733515 C\n",
"nsites": 13,
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"elements": [
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"C"
],
"chemical_system": "C-Li",
"density": 2.252403206916614,
"density_atomic": 0.11672500132071234,
"volume": 111.37288372592383,
"volume_molar": 5.159255251112512,
"formula_full": "Li1 C12",
"formula_reduced": "LiC12",
"formula_anonymous": "AB12",
"energy_above_hull": 6.905383076923078,
"spacegroup": 191
}
]
}