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{
"id": "jvasp-119208",
"created_at": "2022-09-04T14:38:50.291288Z",
"updated_at": "2022-09-04T14:38:50.291315Z",
"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n9.033410 -0.013633 0.000000\n-7.019542 5.685834 0.000000\n-0.000000 -0.000000 6.012476\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336290 0.663709 0.500000 Ba\n0.836291 0.163710 -0.000000 Ba\n0.659918 0.340082 0.500000 Sr\n0.159918 0.840081 -0.000000 Sr\n0.004216 0.995782 0.500000 Pd\n0.504217 0.495783 -0.000000 Pd\n0.252637 0.077351 0.334510 F\n0.922649 0.747363 0.665491 F\n0.581308 0.742061 0.162164 F\n0.257939 0.418691 0.837836 F\n0.757939 0.918691 0.662165 F\n0.484682 -0.000359 0.748731 F\n0.000360 0.515318 0.251270 F\n0.752637 0.577351 0.165491 F\n0.984682 0.499641 0.751270 F\n0.500360 0.015318 0.248731 F\n0.081308 0.242061 0.337836 F\n0.422649 0.247363 0.834510 F\n",
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{
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"updated_at": "2022-09-04T14:38:16.945990Z",
"structure_string": "P2 Au2 S8\n1.0\n5.774880 -0.120224 -0.384190\n1.188038 6.814704 0.170512\n0.261972 1.129267 7.828285\nP Au S\n2 2 8\ndirect\n0.708988 0.235091 0.241837 P\n0.291012 0.764910 0.758163 P\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.318539 0.735095 0.022213 S\n0.681461 0.264905 -0.022213 S\n0.397074 0.244312 0.358261 S\n0.602926 0.755689 0.641739 S\n0.068884 0.034611 0.703005 S\n0.931116 0.965389 0.296995 S\n0.169719 0.531425 0.669721 S\n0.830281 0.468575 0.330279 S\n",
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{
"id": "jvasp-50818",
"created_at": "2022-09-04T14:35:56.138565Z",
"updated_at": "2022-09-04T14:35:56.138587Z",
"structure_string": "Ba4 Y2 F14\n1.0\n6.873505 3.386312 -0.038424\n-6.873505 3.386312 0.038424\n-4.723861 0.000000 6.648100\nBa Y F\n4 2 14\ndirect\n0.315357 0.671537 0.744208 Ba\n0.328462 0.684642 0.244208 Ba\n0.671537 0.315357 0.755792 Ba\n0.684642 0.328462 0.255792 Ba\n0.986179 0.986179 0.750000 Y\n0.013820 0.013820 0.250000 Y\n0.943104 0.779317 0.074252 F\n0.884322 0.632611 0.455172 F\n0.365014 0.365014 0.250000 F\n0.220682 0.056895 0.574252 F\n0.632611 0.884322 0.044828 F\n0.367389 0.115678 0.955172 F\n0.115678 0.367388 0.544828 F\n0.634986 0.634986 0.750000 F\n0.696983 0.069587 0.637928 F\n0.056895 0.220682 0.925748 F\n0.303017 0.930413 0.362072 F\n0.069587 0.696983 0.862072 F\n0.779317 0.943104 0.425748 F\n0.930413 0.303017 0.137928 F\n",
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"volume": 308.25082709132084,
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"formula_full": "Ba4 Y2 F14",
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"formula_anonymous": "AB2C7",
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"spacegroup": 15
},
{
"id": "jvasp-27666",
"created_at": "2022-09-04T14:37:27.310383Z",
"updated_at": "2022-09-04T14:37:27.310415Z",
"structure_string": "Ca4 Fe6 O16\n1.0\n2.916342 -5.051252 0.000000\n2.916342 5.051252 -0.000000\n0.000000 0.000000 10.463000\nCa Fe O\n4 6 16\ndirect\n0.333333 0.666667 0.023440 Ca\n0.666667 0.333333 0.523440 Ca\n0.333333 0.666667 0.440044 Ca\n0.666667 0.333333 0.940044 Ca\n0.327108 0.163554 0.246396 Fe\n0.163554 0.836446 0.746396 Fe\n0.163554 0.327108 0.746396 Fe\n0.672892 0.836446 0.746396 Fe\n0.836446 0.672892 0.246396 Fe\n0.836446 0.163554 0.246396 Fe\n0.520640 0.479359 0.344564 O\n0.479359 0.958718 0.844564 O\n0.666667 0.333333 0.154280 O\n0.000000 0.000000 0.840392 O\n0.000000 0.000000 0.340392 O\n0.479359 0.520640 0.844564 O\n0.520640 0.041281 0.344564 O\n0.847990 0.152009 0.654156 O\n0.304019 0.152009 0.654156 O\n0.152009 0.304019 0.154156 O\n0.152009 0.847990 0.154156 O\n0.958718 0.479359 0.344564 O\n0.847990 0.695980 0.654156 O\n0.695980 0.847990 0.154156 O\n0.041281 0.520640 0.844564 O\n0.333333 0.666667 0.654280 O\n",
"nsites": 26,
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"density": 4.047441932949941,
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"volume": 308.2646383652104,
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"formula_full": "Ca4 Fe6 O16",
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"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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],
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"density_atomic": 0.09081677024457137,
"volume": 308.31310037337204,
"volume_molar": 6.631088887858769,
"formula_full": "Li4 Mn3 Nb1 P4 O16",
"formula_reduced": "Li4Mn3Nb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
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},
{
"id": "jvasp-49184",
"created_at": "2022-09-04T14:37:17.151538Z",
"updated_at": "2022-09-04T14:37:17.151564Z",
"structure_string": "Ca6 U2 O12\n1.0\n6.755672 -0.000558 -0.153853\n-0.157385 6.753839 -0.153853\n-0.000545 -0.000558 6.757423\nCa U O\n6 2 12\ndirect\n0.556664 0.250608 0.060430 Ca\n0.939570 0.443336 0.749392 Ca\n0.749392 0.939570 0.443337 Ca\n0.443336 0.749392 0.939570 Ca\n0.250608 0.060430 0.556664 Ca\n0.060430 0.556664 0.250608 Ca\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.458658 0.795326 0.587953 O\n0.204674 0.412047 0.541342 O\n0.705930 0.933885 0.075694 O\n0.587952 0.458658 0.795326 O\n0.795326 0.587952 0.458658 O\n0.924306 0.294071 0.066115 O\n0.066115 0.924306 0.294071 O\n0.294070 0.066115 0.924306 O\n0.075693 0.705929 0.933885 O\n0.933884 0.075693 0.705929 O\n0.541342 0.204674 0.412047 O\n0.412048 0.541342 0.204674 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-O-U",
"density": 4.8931106279393655,
"density_atomic": 0.064868237848303,
"volume": 308.31730078394924,
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"formula_full": "Ca6 U2 O12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 148
},
{
"id": "jvasp-102060",
"created_at": "2022-09-04T14:36:40.846315Z",
"updated_at": "2022-09-04T14:36:40.846333Z",
"structure_string": "K3 Sc1 Cl6\n1.0\n6.567533 -0.000000 3.791767\n2.189178 6.191929 3.791767\n-0.000000 -0.000000 7.583534\nK Sc Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.769381 0.230619 0.230619 Cl\n0.230619 0.230619 0.769381 Cl\n0.230619 0.769381 0.769381 Cl\n0.230619 0.769381 0.230619 Cl\n0.769381 0.230619 0.769381 Cl\n0.769381 0.769381 0.230619 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.0190374501934016,
"density_atomic": 0.032426504124769766,
"volume": 308.3897037288475,
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"formula_full": "K3 Sc1 Cl6",
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"formula_anonymous": "AB3C6",
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},
{
"id": "jvasp-116673",
"created_at": "2022-09-04T14:38:32.886735Z",
"updated_at": "2022-09-04T14:38:32.886761Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.695124 -0.071110 0.243455\n0.049759 6.777495 0.127744\n0.088645 -0.076823 6.798069\nMo Pb Se S\n6 1 4 4\ndirect\n0.567356 0.235314 0.422010 Mo\n0.421457 0.554078 0.242030 Mo\n0.235742 0.413384 0.569297 Mo\n0.436838 0.760401 0.583171 Mo\n0.576477 0.434621 0.765622 Mo\n0.768689 0.578391 0.436113 Mo\n-0.005789 0.049748 0.958264 Pb\n0.630981 0.877433 0.248481 Se\n0.240648 0.617504 0.892977 Se\n0.242621 0.221556 0.251483 Se\n0.758268 0.759694 0.760840 Se\n0.132329 0.722564 0.396798 S\n0.386046 0.121731 0.734477 S\n0.738270 0.386111 0.125880 S\n0.870058 0.267479 0.612562 S\n",
"nsites": 15,
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"density_atomic": 0.048636226095378994,
"volume": 308.41208712583835,
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"spacegroup": 1
},
{
"id": "jvasp-107625",
"created_at": "2022-09-04T14:36:45.656719Z",
"updated_at": "2022-09-04T14:36:45.656735Z",
"structure_string": "Rb2 Ag1 Bi1 Cl6\n1.0\n6.567906 -0.000000 3.791982\n2.189302 6.192281 3.791982\n-0.000000 -0.000000 7.583965\nRb Ag Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Bi\n0.747838 0.252162 0.252162 Cl\n0.252162 0.252162 0.747837 Cl\n0.252162 0.747838 0.747837 Cl\n0.252162 0.747838 0.252162 Cl\n0.747838 0.252162 0.747837 Cl\n0.747838 0.747838 0.252161 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03242097679942202,
"volume": 308.44227988153256,
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"formula_full": "Rb2 Ag1 Bi1 Cl6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-46689",
"created_at": "2022-09-04T14:38:00.058130Z",
"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
"nsites": 25,
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"elements": [
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],
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"density": 3.781446617266366,
"density_atomic": 0.08104949365703502,
"volume": 308.4535001019099,
"volume_molar": 7.430201582113504,
"formula_full": "Li2 Mn7 F16",
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"formula_anonymous": "A2B7C16",
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"spacegroup": 148
},
{
"id": "jvasp-63423",
"created_at": "2022-09-04T14:35:44.314190Z",
"updated_at": "2022-09-04T14:35:44.314219Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.915941 0.000000 0.000000\n0.000000 5.986967 0.000000\n0.000000 0.000000 10.480361\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.992674 0.750000 0.726331 Mg\n0.492674 0.250000 0.773669 Mg\n0.007326 0.250000 0.273669 Mg\n0.507326 0.750000 0.226331 Mg\n0.065553 0.750000 0.406794 As\n0.565553 0.250000 0.093206 As\n0.934447 0.250000 0.593206 As\n0.434447 0.750000 0.906794 As\n0.224218 0.970949 0.329571 O\n0.724218 0.029052 0.170429 O\n0.224218 0.529052 0.329571 O\n0.724218 0.470949 0.170429 O\n0.775781 0.029052 0.670429 O\n0.275781 0.970949 0.829571 O\n0.293211 0.750000 0.057012 O\n0.281429 0.250000 0.596295 O\n0.706789 0.250000 0.942987 O\n0.206789 0.750000 0.557012 O\n0.718571 0.750000 0.403705 O\n0.218571 0.250000 0.096295 O\n0.275781 0.529052 0.829571 O\n0.781429 0.750000 0.903705 O\n0.793211 0.250000 0.442987 O\n0.775781 0.470949 0.670429 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.6642919515294627,
"density_atomic": 0.0907754191093711,
"volume": 308.45354694825585,
"volume_molar": 6.63410956301309,
"formula_full": "Li4 Mg4 As4 O16",
"formula_reduced": "LiMgAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-88027",
"created_at": "2022-09-04T14:35:56.713722Z",
"updated_at": "2022-09-04T14:35:56.713743Z",
"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n6.742267 0.043354 -0.133473\n-0.140490 6.759185 -0.251228\n0.041571 0.046502 6.765024\nSr Cu Ir O\n6 2 2 12\ndirect\n0.750000 0.603280 0.396719 Sr\n0.250000 0.396719 0.603280 Sr\n0.618970 0.743139 0.890333 Sr\n0.881031 0.109665 0.256860 Sr\n0.381030 0.256860 0.109666 Sr\n0.118970 0.890333 0.743139 Sr\n0.250000 0.803682 0.196317 Cu\n0.750000 0.196316 0.803682 Cu\n0.000000 0.500000 -0.000000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.073344 0.432617 0.280191 O\n0.426656 0.719807 0.567382 O\n0.717227 0.399860 0.035311 O\n0.782773 0.964688 0.600139 O\n0.282773 0.600138 0.964689 O\n0.539266 0.902319 0.216233 O\n0.039266 0.216232 0.902319 O\n0.460734 0.097680 0.783767 O\n0.960734 0.783766 0.097680 O\n0.573345 0.280191 0.432618 O\n0.217227 0.035310 0.399861 O\n0.926656 0.567381 0.719808 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cu-Ir-O-Sr",
"density": 6.617491128918842,
"density_atomic": 0.07132317882772594,
"volume": 308.4551244293081,
"volume_molar": 8.44345535207549,
"formula_full": "Sr6 Cu2 Ir2 O12",
"formula_reduced": "Sr3CuIrO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 15
}
]
}