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{
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"results": [
{
"id": "jvasp-101932",
"created_at": "2022-09-04T14:36:58.246767Z",
"updated_at": "2022-09-04T14:36:58.246780Z",
"structure_string": "Mg2 H12 C10 O8\n1.0\n6.171692 -0.102156 1.107783\n1.164972 6.540657 0.596264\n0.023679 0.244495 7.448251\nMg H C O\n2 12 10 8\ndirect\n0.032485 0.883003 0.570051 Mg\n0.523060 0.808227 0.692154 Mg\n0.084781 0.228348 0.114562 H\n0.399902 0.317278 0.108705 H\n0.797426 0.371748 0.562168 H\n0.619614 0.464381 0.125611 H\n0.547583 0.742664 0.269247 H\n0.348334 0.953507 0.213919 H\n0.003939 0.478371 0.937232 H\n0.227714 0.626089 0.147938 H\n0.823312 0.714993 0.966782 H\n-0.022228 0.784203 0.218401 H\n0.863472 0.266370 0.877816 H\n0.584723 0.995131 0.297893 H\n0.564809 0.350102 0.060047 C\n0.048586 0.636249 0.165681 C\n0.694737 0.244126 -0.069884 C\n0.969866 0.464870 0.301322 C\n0.461018 0.892754 0.311208 C\n0.009001 0.257724 0.256733 C\n-0.009856 0.634334 0.974572 C\n0.616351 0.089696 0.846757 C\n0.862534 0.499849 0.476508 C\n0.275704 0.329966 0.596389 C\n0.828311 0.673792 0.548426 O\n0.348164 0.871700 0.494635 O\n0.432205 0.338176 0.490977 O\n0.425881 0.041277 0.886523 O\n0.130657 0.737178 0.832439 O\n0.753836 -0.005651 0.720414 O\n0.968327 0.103555 0.366113 O\n0.351188 0.601448 0.827357 O\n",
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],
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"density": 1.70478811862323,
"density_atomic": 0.10638575485150857,
"volume": 300.7921506470961,
"volume_molar": 5.660664595937305,
"formula_full": "Mg2 H12 C10 O8",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
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{
"id": "jvasp-100575",
"created_at": "2022-09-04T14:37:04.137388Z",
"updated_at": "2022-09-04T14:37:04.137414Z",
"structure_string": "K2 Na1 Mo1 Br6\n1.0\n6.604685 -0.000000 3.813216\n2.201562 6.226957 3.813216\n0.000000 0.000000 7.626433\nK Na Mo Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.760096 0.239904 0.239904 Br\n0.239904 0.239904 0.760096 Br\n0.239903 0.760097 0.760096 Br\n0.239903 0.760097 0.239904 Br\n0.760096 0.239904 0.760097 Br\n0.760095 0.760097 0.239905 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Mo",
"Br"
],
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"density": 3.5817873431739824,
"density_atomic": 0.03188236758098232,
"volume": 313.65299250752486,
"volume_molar": 18.8886247067554,
"formula_full": "K2 Na1 Mo1 Br6",
"formula_reduced": "K2NaMoBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.2245085529999999,
"spacegroup": 225
},
{
"id": "jvasp-101073",
"created_at": "2022-09-04T14:37:04.416016Z",
"updated_at": "2022-09-04T14:37:04.416042Z",
"structure_string": "Zr1 Ti1 Pb2 O6\n1.0\n4.174010 0.008779 0.018667\n0.101384 4.169512 0.031335\n-0.027695 -0.051703 8.008409\nZr Ti Pb O\n1 1 2 6\ndirect\n0.531625 0.542600 0.269991 Zr\n0.506877 0.517684 0.770064 Ti\n0.979660 0.991197 0.008177 Pb\n0.979677 0.990933 0.527611 Pb\n0.048169 0.585257 0.272068 O\n0.068052 0.577515 0.771205 O\n0.575431 0.585420 0.008223 O\n0.575123 0.585254 0.533167 O\n0.575370 0.058622 0.271977 O\n0.567416 0.078123 0.771215 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.738015943504271,
"density_atomic": 0.07174799885418977,
"volume": 139.37670959050092,
"volume_molar": 8.393461638196385,
"formula_full": "Zr1 Ti1 Pb2 O6",
"formula_reduced": "ZrTi(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.505819547333333,
"spacegroup": 38
},
{
"id": "jvasp-107410",
"created_at": "2022-09-04T14:36:55.226046Z",
"updated_at": "2022-09-04T14:36:55.226069Z",
"structure_string": "Rb2 Ga1 Hg1 Cl6\n1.0\n6.366792 -0.000000 3.675869\n2.122264 6.002669 3.675869\n-0.000000 -0.000000 7.351738\nRb Ga Hg Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.767124 0.232876 0.232876 Cl\n0.232875 0.232876 0.767125 Cl\n0.232875 0.767124 0.767125 Cl\n0.232875 0.767124 0.232876 Cl\n0.767124 0.232876 0.767125 Cl\n0.767124 0.767124 0.232876 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ga",
"Hg",
"Cl"
],
"chemical_system": "Cl-Ga-Hg-Rb",
"density": 3.8650007837496787,
"density_atomic": 0.03559138764165391,
"volume": 280.9668479544369,
"volume_molar": 16.920219072751372,
"formula_full": "Rb2 Ga1 Hg1 Cl6",
"formula_reduced": "Rb2GaHgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105448",
"created_at": "2022-09-04T14:36:55.230961Z",
"updated_at": "2022-09-04T14:36:55.230980Z",
"structure_string": "Mn2 Cu1 Sb2 Pd1\n1.0\n4.172488 0.007779 6.317794\n1.903741 3.712881 6.317794\n0.012704 0.007779 7.571262\nMn Cu Sb Pd\n2 1 2 1\ndirect\n0.750157 0.750158 0.750158 Mn\n0.248860 0.248860 0.248860 Mn\n0.125249 0.125249 0.125249 Cu\n0.002799 0.002799 0.002799 Sb\n0.498346 0.498347 0.498346 Sb\n0.624587 0.624588 0.624587 Pd\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Cu",
"Sb",
"Pd"
],
"chemical_system": "Cu-Mn-Pd-Sb",
"density": 7.4423540203082315,
"density_atomic": 0.05138190675393,
"volume": 116.77262248624285,
"volume_molar": 11.720352825441594,
"formula_full": "Mn2 Cu1 Sb2 Pd1",
"formula_reduced": "Mn2CuSb2Pd",
"formula_anonymous": "ABC2D2",
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"spacegroup": 160
},
{
"id": "jvasp-12567",
"created_at": "2022-09-04T14:37:05.328431Z",
"updated_at": "2022-09-04T14:37:05.328458Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.677391 -4.637377 -0.000000\n2.677391 4.637377 0.000000\n0.000000 0.000000 7.278535\nMg Si H O\n3 2 4 9\ndirect\n0.331259 -0.000000 0.459972 Mg\n-0.000000 0.331259 0.459972 Mg\n0.668741 0.668741 0.459972 Mg\n0.333333 0.666667 0.074971 Si\n0.666667 0.333333 0.074971 Si\n-0.000000 0.651566 0.727323 H\n0.651566 -0.000000 0.727323 H\n0.000000 0.000000 0.170309 H\n0.348434 0.348434 0.727323 H\n-0.000000 0.665179 0.593808 O\n0.000000 0.000000 0.303783 O\n0.333333 0.666667 0.296104 O\n0.666667 0.333333 0.296104 O\n0.513314 -0.000000 0.990782 O\n-0.000000 0.513314 0.990782 O\n0.486686 0.486686 0.990782 O\n0.665179 -0.000000 0.593808 O\n0.334821 0.334821 0.593808 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.5459321253692457,
"density_atomic": 0.09958967883431954,
"volume": 180.74162112667673,
"volume_molar": 6.0469526867524275,
"formula_full": "Mg3 Si2 H4 O9",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy_above_hull": 2.3602086583333333,
"spacegroup": 157
},
{
"id": "jvasp-4864",
"created_at": "2022-09-04T14:37:04.161022Z",
"updated_at": "2022-09-04T14:37:04.161038Z",
"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129331 -0.000000 0.000000\n0.000000 6.863170 0.000000\n0.000000 0.000000 9.248921\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327883 0.691187 Ba\n0.750000 0.672117 0.308813 Ba\n0.750000 0.827883 0.808813 Ba\n0.250000 0.172117 0.191187 Ba\n0.250000 0.824745 0.578244 B\n0.750000 0.175255 0.421756 B\n0.750000 0.324745 0.921755 B\n0.250000 0.675255 0.078244 B\n0.250000 0.936306 0.697799 O\n0.250000 0.563694 0.197799 O\n0.750000 0.436306 0.802200 O\n0.750000 0.063694 0.302200 O\n0.975300 0.316256 0.429983 F\n0.250000 0.585627 0.935554 F\n0.750000 0.414373 0.064446 F\n0.750000 0.085627 0.564446 F\n0.250000 0.914373 0.435554 F\n0.524700 0.316256 0.429983 F\n0.975300 0.183744 0.929983 F\n0.475300 0.816255 0.070017 F\n0.024700 0.683744 0.570017 F\n0.024700 0.816255 0.070017 F\n0.524700 0.183744 0.929983 F\n0.475300 0.683744 0.570017 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O",
"density": 4.511129849840944,
"density_atomic": 0.07371140511815688,
"volume": 325.5941188684277,
"volume_molar": 8.169890060224347,
"formula_full": "Ba4 B4 O4 F12",
"formula_reduced": "BaBOF3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
},
{
"id": "jvasp-107112",
"created_at": "2022-09-04T14:36:48.693055Z",
"updated_at": "2022-09-04T14:36:48.693075Z",
"structure_string": "K2 Al1 In1 I6\n1.0\n7.312754 -0.000000 4.222020\n2.437585 6.894531 4.222020\n-0.000000 -0.000000 8.444041\nK Al In I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500000 In\n0.767428 0.232571 0.232572 I\n0.232571 0.232571 0.767429 I\n0.232571 0.767429 0.767429 I\n0.232571 0.767429 0.232572 I\n0.767428 0.232571 0.767429 I\n0.767428 0.767429 0.232572 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"In",
"I"
],
"chemical_system": "Al-I-In-K",
"density": 3.8279766912445754,
"density_atomic": 0.02348897003746982,
"volume": 425.7317363872451,
"volume_molar": 25.638164425232038,
"formula_full": "K2 Al1 In1 I6",
"formula_reduced": "K2AlInI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-106420",
"created_at": "2022-09-04T14:36:58.255641Z",
"updated_at": "2022-09-04T14:36:58.255661Z",
"structure_string": "K2 Na1 Mo1 Cl6\n1.0\n6.234918 -0.000000 3.599731\n2.078306 5.878337 3.599731\n-0.000000 -0.000000 7.199463\nK Na Mo Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Mo\n0.760314 0.239687 0.239686 Cl\n0.239687 0.239687 0.760313 Cl\n0.239687 0.760314 0.760312 Cl\n0.239687 0.760314 0.239686 Cl\n0.760314 0.239687 0.760312 Cl\n0.760314 0.760314 0.239686 Cl\n",
"nsites": 10,
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],
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"density": 2.5791864581636395,
"density_atomic": 0.03789785847247664,
"volume": 263.8671524741302,
"volume_molar": 15.890451341395943,
"formula_full": "K2 Na1 Mo1 Cl6",
"formula_reduced": "K2NaMoCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.3229925305,
"spacegroup": 225
},
{
"id": "jvasp-107415",
"created_at": "2022-09-04T14:36:58.262907Z",
"updated_at": "2022-09-04T14:36:58.262926Z",
"structure_string": "Rb2 Nb1 Ag1 F6\n1.0\n5.498111 -0.000000 3.174336\n1.832704 5.183669 3.174336\n-0.000000 -0.000000 6.348672\nRb Nb Ag F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500001 Ag\n0.766115 0.233885 0.233885 F\n0.233884 0.233885 0.766116 F\n0.233884 0.766116 0.766116 F\n0.233884 0.766116 0.233885 F\n0.766115 0.233885 0.766116 F\n0.766115 0.766116 0.233886 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.457425374365021,
"density_atomic": 0.05526705769997392,
"volume": 180.9396124231292,
"volume_molar": 10.896438150719288,
"formula_full": "Rb2 Nb1 Ag1 F6",
"formula_reduced": "Rb2NbAgF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0425958354999999,
"spacegroup": 225
},
{
"id": "jvasp-58166",
"created_at": "2022-09-04T14:37:05.838004Z",
"updated_at": "2022-09-04T14:37:05.838024Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n0.000000 5.216214 0.002027\n5.226876 0.000000 0.000000\n0.000000 -5.178035 -7.630239\nTi Zn Ir O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.259828 0.970313 0.251027 Zn\n0.740171 0.470313 0.248973 Zn\n0.259827 0.529688 0.751027 Zn\n0.740170 0.029687 0.748973 Zn\n0.499999 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.105812 0.819479 0.934365 O\n0.262913 0.327309 0.939761 O\n0.894186 0.319479 0.565635 O\n0.634053 0.081497 0.250492 O\n0.365945 0.918504 0.749507 O\n0.894186 0.180521 0.065635 O\n0.737085 0.672692 0.060239 O\n0.262914 0.172691 0.439761 O\n0.737084 0.827310 0.560239 O\n0.634052 0.418504 0.750492 O\n0.105812 0.680522 0.434365 O\n0.365946 0.581497 0.249507 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Zn",
"Ir",
"O"
],
"chemical_system": "Ir-O-Ti-Zn",
"density": 7.455560216247226,
"density_atomic": 0.09616317614798586,
"volume": 207.979819314848,
"volume_molar": 6.262418735766906,
"formula_full": "Ti2 Zn4 Ir2 O12",
"formula_reduced": "TiZn2IrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.190034123333333,
"spacegroup": 14
},
{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
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"elements": [
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"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sn",
"density": 2.9133194170733847,
"density_atomic": 0.07254117971084209,
"volume": 248.13492242268703,
"volume_molar": 8.301685723895009,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 74
}
]
}