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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=427",
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"results": [
{
"id": "jvasp-100738",
"created_at": "2022-09-04T14:36:35.149285Z",
"updated_at": "2022-09-04T14:36:35.149304Z",
"structure_string": "Mg2 Sb4\n1.0\n6.472005 0.003872 1.226368\n5.650213 3.156256 1.226368\n0.074939 0.019536 8.116436\nMg Sb\n2 4\ndirect\n0.633321 0.633323 0.011390 Mg\n0.366676 0.366680 0.988611 Mg\n0.234738 0.234740 0.713457 Sb\n0.001810 0.001811 0.708098 Sb\n0.998187 0.998191 0.291903 Sb\n0.765259 0.765262 0.286545 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
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"density": 5.380606562649732,
"density_atomic": 0.036295457973289445,
"volume": 165.30994055552407,
"volume_molar": 16.59199551754331,
"formula_full": "Mg2 Sb4",
"formula_reduced": "MgSb2",
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{
"id": "jvasp-101697",
"created_at": "2022-09-04T14:36:35.267668Z",
"updated_at": "2022-09-04T14:36:35.267687Z",
"structure_string": "Rb5 Bi4\n1.0\n6.683177 -0.037002 2.447275\n4.184496 5.211163 2.447275\n0.008929 0.004251 11.967078\nRb Bi\n5 4\ndirect\n0.406189 0.406188 0.888523 Rb\n0.601921 0.601920 0.106560 Rb\n0.751542 0.751541 0.664488 Rb\n0.256851 0.256850 0.330681 Rb\n0.504703 0.504702 0.497223 Rb\n0.051363 0.051362 0.671021 Bi\n0.956757 0.956756 0.324194 Bi\n0.113920 0.113920 0.889044 Bi\n0.894160 0.894159 0.106164 Bi\n",
"nsites": 9,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-Rb",
"density": 5.01251585089887,
"density_atomic": 0.021505830565481297,
"volume": 418.4911609247853,
"volume_molar": 28.002363087831874,
"formula_full": "Rb5 Bi4",
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"formula_anonymous": "A4B5",
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},
{
"id": "jvasp-100940",
"created_at": "2022-09-04T14:36:35.276746Z",
"updated_at": "2022-09-04T14:36:35.276768Z",
"structure_string": "V2 Co1 O6\n1.0\n4.686821 0.027621 1.679981\n3.392793 3.233575 1.679981\n-0.008561 -0.003456 6.643844\nV Co O\n2 1 6\ndirect\n0.791653 0.816732 0.662167 V\n0.183268 0.208346 0.337832 V\n0.987378 0.012622 -0.000000 Co\n0.674692 0.699795 0.440098 O\n0.026620 0.051749 0.262631 O\n0.948251 0.973380 0.737368 O\n0.300206 0.325307 0.559901 O\n0.339983 0.365052 0.106969 O\n0.634949 0.660016 0.893030 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 4.259374498172978,
"density_atomic": 0.0898923882910598,
"volume": 100.11971170305517,
"volume_molar": 6.69927774140464,
"formula_full": "V2 Co1 O6",
"formula_reduced": "V2CoO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.244712255555556,
"spacegroup": 12
},
{
"id": "jvasp-3963",
"created_at": "2022-09-04T14:36:35.743050Z",
"updated_at": "2022-09-04T14:36:35.743076Z",
"structure_string": "K2 Pd1 F4\n1.0\n4.283280 -0.027155 0.094052\n0.047948 5.018516 2.493592\n-0.052510 -0.055536 5.603566\nK Pd F\n2 1 4\ndirect\n0.280409 0.652371 0.652371 K\n0.719592 0.347628 0.347629 K\n0.000000 0.000000 0.000000 Pd\n0.778576 0.868460 0.348050 F\n0.221424 0.651950 0.131539 F\n0.221424 0.131539 0.651950 F\n0.778576 0.348049 0.868461 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Pd",
"F"
],
"chemical_system": "F-K-Pd",
"density": 3.5740768980878137,
"density_atomic": 0.057812453934464374,
"volume": 121.08117755968516,
"volume_molar": 10.416684209299676,
"formula_full": "K2 Pd1 F4",
"formula_reduced": "K2PdF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-101698",
"created_at": "2022-09-04T14:36:35.943859Z",
"updated_at": "2022-09-04T14:36:35.943893Z",
"structure_string": "Pr2 Al2 Zn2\n1.0\n4.506344 0.028262 3.688312\n2.145109 3.963136 3.688312\n-0.018878 -0.011328 7.578963\nPr Al Zn\n2 2 2\ndirect\n0.537546 0.537547 0.207604 Pr\n0.462453 0.462453 0.792395 Pr\n0.162653 0.162653 0.388249 Al\n0.837346 0.837347 0.611751 Al\n0.834431 0.834432 0.219187 Zn\n0.165568 0.165568 0.780813 Zn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Zn"
],
"chemical_system": "Al-Pr-Zn",
"density": 5.727908687179431,
"density_atomic": 0.044356459765339765,
"volume": 135.26778358196236,
"volume_molar": 13.576693883729906,
"formula_full": "Pr2 Al2 Zn2",
"formula_reduced": "PrAlZn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.3742310166666668,
"spacegroup": 12
},
{
"id": "jvasp-99841",
"created_at": "2022-09-04T14:36:35.982264Z",
"updated_at": "2022-09-04T14:36:35.982291Z",
"structure_string": "Rb4 Mg2\n1.0\n9.357334 -0.067023 2.497730\n8.329384 4.264452 2.497730\n0.004679 0.001111 8.911990\nRb Mg\n4 2\ndirect\n0.880052 0.880053 0.565238 Rb\n0.119947 0.119947 0.434762 Rb\n0.841122 0.841123 0.098696 Rb\n0.158877 0.158877 0.901304 Rb\n0.497091 0.497092 0.822007 Mg\n0.502908 0.502909 0.177993 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.798414763268165,
"density_atomic": 0.016641477520053242,
"volume": 360.54490911458464,
"volume_molar": 36.18753654982393,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1397651666666666,
"spacegroup": 12
},
{
"id": "jvasp-18470",
"created_at": "2022-09-04T14:36:36.071767Z",
"updated_at": "2022-09-04T14:36:36.071792Z",
"structure_string": "Cr3 Se4\n1.0\n3.537446 0.000000 -0.970397\n-0.766814 5.712133 -2.795310\n-0.015486 -0.027582 6.876376\nCr Se\n3 4\ndirect\n0.500001 0.500000 -0.000000 Cr\n0.237566 0.217420 0.475131 Cr\n0.762435 0.782580 0.524869 Cr\n0.866307 0.523328 0.732614 Se\n0.133694 0.476672 0.267387 Se\n0.378618 0.049359 0.757236 Se\n0.621383 0.950641 0.242764 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.654209366435846,
"density_atomic": 0.05051691747202941,
"volume": 138.56744137002843,
"volume_molar": 11.92103766690512,
"formula_full": "Cr3 Se4",
"formula_reduced": "Cr3Se4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.1805165238095245,
"spacegroup": 12
},
{
"id": "jvasp-50723",
"created_at": "2022-09-04T14:36:36.493134Z",
"updated_at": "2022-09-04T14:36:36.493158Z",
"structure_string": "Li5 Cu1 F6\n1.0\n5.077403 -0.016736 -0.013662\n2.510493 4.413359 0.013662\n-0.895128 1.544854 4.772600\nLi Cu F\n5 1 6\ndirect\n0.165881 0.165880 0.500000 Li\n0.333065 0.333065 -0.000000 Li\n0.500000 0.499999 0.500000 Li\n0.666934 0.666935 -0.000000 Li\n0.834118 0.834118 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.084887 0.557975 0.254309 F\n0.557975 0.084886 0.745691 F\n0.268848 0.731151 0.727053 F\n0.731151 0.268848 0.272947 F\n0.442024 0.915113 0.254309 F\n0.915112 0.442024 0.745691 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.295851970195397,
"density_atomic": 0.11221985550405186,
"volume": 106.93294823897472,
"volume_molar": 5.3663772181408325,
"formula_full": "Li5 Cu1 F6",
"formula_reduced": "Li5CuF6",
"formula_anonymous": "AB5C6",
"energy_above_hull": 0.1914942372916667,
"spacegroup": 12
},
{
"id": "jvasp-57195",
"created_at": "2022-09-04T14:36:36.454377Z",
"updated_at": "2022-09-04T14:36:36.454399Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.190207 0.001125 0.002342\n2.095251 6.046475 -0.060419\n2.089871 2.009145 6.331273\nBa Mn As O\n2 2 2 1\ndirect\n0.949312 0.808040 0.293618 Ba\n0.049986 0.194276 0.706386 Ba\n0.690626 0.696740 0.922296 Mn\n0.308671 0.305566 0.077713 Mn\n0.312628 0.641009 0.734016 As\n0.686664 0.361303 0.265994 As\n0.499646 0.001156 0.000006 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"As",
"O"
],
"chemical_system": "As-Ba-Mn-O",
"density": 5.680625681055954,
"density_atomic": 0.04350991548582894,
"volume": 160.8828682344805,
"volume_molar": 13.840846834008204,
"formula_full": "Ba2 Mn2 As2 O1",
"formula_reduced": "Ba2Mn2As2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.2923262032512315,
"spacegroup": 12
},
{
"id": "jvasp-96772",
"created_at": "2022-09-04T14:36:36.539526Z",
"updated_at": "2022-09-04T14:36:36.539549Z",
"structure_string": "Mg5 Si6\n1.0\n3.533680 0.000000 -0.888442\n-0.240132 6.831811 -0.955097\n0.267861 0.600019 8.537012\nMg Si\n5 6\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.670304 0.980205 0.340607 Mg\n0.329696 0.019795 0.659392 Mg\n0.580984 0.414594 0.161968 Mg\n0.419016 0.585406 0.838032 Mg\n0.940626 0.256155 0.881252 Si\n0.059374 0.743845 0.118747 Si\n0.791587 0.717285 0.583173 Si\n0.208414 0.282715 0.416827 Si\n0.805541 0.353675 0.611082 Si\n0.194459 0.646325 0.388918 Si\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.294795995385193,
"density_atomic": 0.05241224582612163,
"volume": 209.87461664002447,
"volume_molar": 11.489949848702414,
"formula_full": "Mg5 Si6",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy_above_hull": 1.821667768831168,
"spacegroup": 12
},
{
"id": "jvasp-100872",
"created_at": "2022-09-04T14:36:36.595119Z",
"updated_at": "2022-09-04T14:36:36.595134Z",
"structure_string": "Ho2 Mo2 C3\n1.0\n5.624278 -0.002604 1.751734\n4.611350 3.219932 1.751734\n-0.015027 -0.004723 5.670912\nHo Mo C\n2 2 3\ndirect\n0.386294 0.386296 0.821067 Ho\n0.613705 0.613706 0.178931 Ho\n0.149538 0.149540 0.627906 Mo\n0.850460 0.850462 0.372093 Mo\n-0.000001 0.000001 0.500000 C\n0.729264 0.729266 0.742983 C\n0.270735 0.270736 0.257016 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Mo",
"C"
],
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"density": 9.00447518994878,
"density_atomic": 0.06805343688502435,
"volume": 102.86034505246862,
"volume_molar": 8.849135378973363,
"formula_full": "Ho2 Mo2 C3",
"formula_reduced": "Ho2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.297454704761905,
"spacegroup": 12
},
{
"id": "jvasp-99410",
"created_at": "2022-09-04T14:36:36.657910Z",
"updated_at": "2022-09-04T14:36:36.657930Z",
"structure_string": "Y4 S3 N2\n1.0\n5.216727 -0.003242 4.255298\n1.409635 3.563312 0.000000\n0.011325 -0.004480 10.271103\nY S N\n4 3 2\ndirect\n0.221589 0.889205 0.648717 Y\n0.778411 0.110795 0.351283 Y\n0.582743 0.708628 0.144506 Y\n0.417257 0.291372 0.855494 Y\n0.000000 0.000000 0.000000 S\n0.781098 0.609452 0.782508 S\n0.218903 0.390548 0.217492 S\n0.564658 0.717672 0.360881 N\n0.435343 0.282328 0.639119 N\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "N-S-Y",
"density": 4.176516263243923,
"density_atomic": 0.04717572272020814,
"volume": 190.77609162190473,
"volume_molar": 12.765338637664076,
"formula_full": "Y4 S3 N2",
"formula_reduced": "Y4S3N2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.393676477777777,
"spacegroup": 12
}
]
}