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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1256",
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"results": [
{
"id": "jvasp-34417",
"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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"formula_full": "Ba3 Si6 N4 O9",
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{
"id": "jvasp-10683",
"created_at": "2022-09-04T14:37:11.623275Z",
"updated_at": "2022-09-04T14:37:11.623311Z",
"structure_string": "Rb8 Sb8\n1.0\n0.000000 7.391770 0.021817\n7.200816 0.000000 0.000000\n0.000000 -5.674561 -12.640012\nRb Sb\n8 8\ndirect\n0.740423 0.829861 0.530825 Rb\n0.259577 0.329861 0.969175 Rb\n0.259577 0.170140 0.469175 Rb\n0.740423 0.670140 0.030825 Rb\n0.283044 0.596597 0.667077 Rb\n0.716955 0.096597 0.832923 Rb\n0.716955 0.403404 0.332923 Rb\n0.283044 0.903404 0.167077 Rb\n0.175457 0.829108 0.874091 Sb\n0.824543 0.329108 0.625908 Sb\n0.824543 0.170892 0.125909 Sb\n0.175457 0.670892 0.374091 Sb\n0.174262 0.096021 0.714731 Sb\n0.825738 0.596021 0.785268 Sb\n0.825738 0.903980 0.285269 Sb\n0.174262 0.403979 0.214731 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Rb-Sb",
"density": 4.097182397218412,
"density_atomic": 0.023813223055951228,
"volume": 671.8956086879384,
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"formula_full": "Rb8 Sb8",
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"spacegroup": 14
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{
"id": "jvasp-67822",
"created_at": "2022-09-04T14:36:01.000913Z",
"updated_at": "2022-09-04T14:36:01.000944Z",
"structure_string": "K1 Be1 Tc1\n1.0\n-1.559464 1.559464 6.087297\n1.559464 -1.559464 6.087297\n1.559464 1.559464 -6.087297\nK Be Tc\n1 1 1\ndirect\n0.665162 0.665162 0.000000 K\n0.940828 0.940828 0.000000 Be\n0.394011 0.394011 0.000000 Tc\n",
"nsites": 3,
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"elements": [
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"Be",
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],
"chemical_system": "Be-K-Tc",
"density": 4.0972765759324306,
"density_atomic": 0.05066243559741908,
"volume": 59.21547127814815,
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"formula_full": "K1 Be1 Tc1",
"formula_reduced": "KBeTc",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-53347",
"created_at": "2022-09-04T14:38:19.652245Z",
"updated_at": "2022-09-04T14:38:19.652273Z",
"structure_string": "In4 S6\n1.0\n6.866290 0.042535 -0.019490\n2.269447 6.508719 0.001428\n1.152335 3.246872 5.922660\nIn S\n4 6\ndirect\n0.002176 0.980739 -0.000710 In\n0.502110 0.814769 0.331535 In\n0.498366 0.184957 0.646140 In\n-0.001708 0.665565 0.684708 In\n0.148701 0.600874 0.015412 S\n0.112098 0.986326 0.330164 S\n0.612177 0.151143 0.000665 S\n0.108062 0.301231 0.640121 S\n0.648762 0.451022 0.315418 S\n0.607986 0.776049 0.690710 S\n",
"nsites": 10,
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"elements": [
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"S"
],
"chemical_system": "In-S",
"density": 4.097548720380228,
"density_atomic": 0.03786627910422139,
"volume": 264.0872099547057,
"volume_molar": 15.90370351262911,
"formula_full": "In4 S6",
"formula_reduced": "In2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.8866599879999999,
"spacegroup": 9
},
{
"id": "jvasp-16201",
"created_at": "2022-09-04T14:36:33.639275Z",
"updated_at": "2022-09-04T14:36:33.639303Z",
"structure_string": "Mg1 Rh1 F6\n1.0\n4.438604 0.029082 3.050052\n1.620203 4.132430 3.050053\n0.042341 0.029079 5.385372\nMg Rh F\n1 1 6\ndirect\n0.499999 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Rh\n0.387633 0.102645 0.756314 F\n0.102644 0.756314 0.387634 F\n0.243685 0.612366 0.897355 F\n0.897355 0.243685 0.612366 F\n0.612365 0.897355 0.243686 F\n0.756313 0.387633 0.102645 F\n",
"nsites": 8,
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"elements": [
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"Rh",
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"density": 4.09759356486353,
"density_atomic": 0.08184474691141548,
"volume": 97.74604115593132,
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"formula_full": "Mg1 Rh1 F6",
"formula_reduced": "MgRhF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-68706",
"created_at": "2022-09-04T14:36:05.589716Z",
"updated_at": "2022-09-04T14:36:05.589736Z",
"structure_string": "Li1 Be1 Se2\n1.0\n-1.727029 1.727029 5.905632\n1.727029 -1.727029 5.905632\n1.727029 1.727029 -5.905632\nLi Be Se\n1 1 2\ndirect\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Se\n0.250000 0.750000 0.500000 Se\n",
"nsites": 4,
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"elements": [
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"Se"
],
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"density": 4.097850089177677,
"density_atomic": 0.05677202148157536,
"volume": 70.45724100731817,
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"formula_full": "Li1 Be1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-66342",
"created_at": "2022-09-04T14:36:01.124200Z",
"updated_at": "2022-09-04T14:36:01.124219Z",
"structure_string": "Ba1 Nb1 Br1\n1.0\n0.000000 3.975575 3.975575\n3.975575 0.000000 3.975575\n3.975575 3.975575 0.000000\nBa Nb Br\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.499999 0.499999 0.499999 Nb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"Br"
],
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"density": 4.098013292273406,
"density_atomic": 0.023872142942862884,
"volume": 125.66948879203647,
"volume_molar": 25.226645024762867,
"formula_full": "Ba1 Nb1 Br1",
"formula_reduced": "BaNbBr",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-89614",
"created_at": "2022-09-04T14:36:04.873737Z",
"updated_at": "2022-09-04T14:36:04.873764Z",
"structure_string": "Na4 Hg4 Cl12\n1.0\n4.113188 0.000000 0.000000\n-0.000000 8.351051 0.000000\n0.000000 0.000000 15.567650\nNa Hg Cl\n4 4 12\ndirect\n0.250000 0.628671 0.097562 Na\n0.750000 0.871329 0.597562 Na\n0.750000 0.371329 0.902438 Na\n0.250000 0.128671 0.402438 Na\n0.250000 0.656635 0.405996 Hg\n0.750000 0.843365 0.905996 Hg\n0.750000 0.343365 0.594004 Hg\n0.250000 0.156635 0.094004 Hg\n0.750000 0.391554 0.085647 Cl\n0.750000 0.349420 0.436481 Cl\n0.250000 0.108446 0.585647 Cl\n0.750000 0.891554 0.414353 Cl\n0.250000 0.650580 0.563519 Cl\n0.750000 0.458481 0.732617 Cl\n0.250000 0.541519 0.267383 Cl\n0.250000 0.608446 0.914353 Cl\n0.750000 0.849419 0.063519 Cl\n0.750000 -0.041519 0.767383 Cl\n0.250000 0.150580 0.936481 Cl\n0.250000 0.041519 0.232617 Cl\n",
"nsites": 20,
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"elements": [
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"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-Na",
"density": 4.0982616663296865,
"density_atomic": 0.037401346753424054,
"volume": 534.7401025918678,
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"formula_full": "Na4 Hg4 Cl12",
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"spacegroup": 62
},
{
"id": "jvasp-94371",
"created_at": "2022-09-04T14:36:22.516057Z",
"updated_at": "2022-09-04T14:36:22.516077Z",
"structure_string": "Mg1 Ti5\n1.0\n2.939360 -0.000000 0.000000\n-1.469680 2.545560 -0.000000\n0.000000 -0.000000 14.276356\nMg Ti\n1 5\ndirect\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.818827 Ti\n0.333333 0.666667 0.662477 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.337524 Ti\n0.666667 0.333333 0.181173 Ti\n",
"nsites": 6,
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"elements": [
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"formula_full": "Mg1 Ti5",
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"spacegroup": 187
},
{
"id": "jvasp-120732",
"created_at": "2022-09-04T14:38:53.194381Z",
"updated_at": "2022-09-04T14:38:53.194414Z",
"structure_string": "Y4 Fe1 S7\n1.0\n6.266710 -0.011021 1.584214\n5.126527 3.604234 1.584214\n0.054726 0.017260 11.394068\nY Fe S\n4 1 7\ndirect\n0.691631 0.691629 0.212934 Y\n0.304953 0.304952 0.800228 Y\n0.997476 0.997474 0.007497 Y\n0.113161 0.113160 0.563111 Y\n0.888624 0.888622 0.424370 Fe\n0.747172 0.747171 0.635404 S\n0.274280 0.274279 0.353856 S\n0.335057 0.335057 0.053972 S\n0.658708 0.658706 0.947446 S\n0.030101 0.030101 0.229147 S\n0.964349 0.964347 0.783695 S\n0.494498 0.494497 0.488338 S\n",
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"elements": [
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"density": 4.09843442124458,
"density_atomic": 0.04657419240536205,
"volume": 257.653420923697,
"volume_molar": 12.93020973415027,
"formula_full": "Y4 Fe1 S7",
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"formula_anonymous": "AB4C7",
"energy_above_hull": 2.722168941666667,
"spacegroup": 8
},
{
"id": "jvasp-12320",
"created_at": "2022-09-04T14:38:11.699157Z",
"updated_at": "2022-09-04T14:38:11.699175Z",
"structure_string": "Pb2 C4 S4 N4\n1.0\n5.900983 0.035330 0.170745\n2.217556 5.468574 0.170745\n-0.040796 -0.027657 8.137770\nPb C S N\n2 4 4 4\ndirect\n0.903147 0.096852 0.249999 Pb\n0.096853 0.903146 0.749999 Pb\n0.752885 0.487702 0.601822 C\n0.247115 0.512296 0.398176 C\n0.487703 0.752885 0.101822 C\n0.512296 0.247114 0.898176 C\n0.645908 0.767685 0.665705 S\n0.767686 0.645907 0.165705 S\n0.232314 0.354091 0.834293 S\n0.354092 0.232314 0.334293 S\n0.281780 0.834825 0.056186 N\n0.718220 0.165174 0.943813 N\n0.834825 0.281779 0.556186 N\n0.165175 0.718220 0.443813 N\n",
"nsites": 14,
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],
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"density_atomic": 0.05343038179281514,
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"formula_full": "Pb2 C4 S4 N4",
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{
"id": "jvasp-111923",
"created_at": "2022-09-04T14:38:42.690072Z",
"updated_at": "2022-09-04T14:38:42.690102Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.543691 -0.006718 2.119496\n0.319336 5.972181 2.575446\n-0.059686 0.011177 7.811783\nLi Ni O F\n4 6 2 12\ndirect\n0.316238 0.855772 0.468492 Li\n0.126114 0.301046 0.069506 Li\n0.873886 0.698955 0.930495 Li\n0.683762 0.144228 0.531509 Li\n0.781454 0.569634 0.655440 Ni\n0.925421 0.837139 0.220114 Ni\n0.352424 0.726079 0.931171 Ni\n0.647576 0.273921 0.068830 Ni\n0.074579 0.162861 0.779887 Ni\n0.218546 0.430366 0.344561 Ni\n0.068567 0.584906 0.136270 O\n0.931433 0.415094 0.863731 O\n0.539735 0.563061 0.133976 F\n0.095656 0.705778 0.436793 F\n0.460265 0.436939 0.866025 F\n0.626593 0.719354 0.438514 F\n0.771585 0.986713 0.000578 F\n0.173184 0.863510 0.727609 F\n0.323279 0.153316 0.270060 F\n0.676721 0.846684 0.729940 F\n0.826816 0.136490 0.272392 F\n0.228415 0.013287 0.999423 F\n0.373406 0.280646 0.561487 F\n0.904343 0.294222 0.563207 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density": 4.098640189492504,
"density_atomic": 0.09257358606191927,
"volume": 259.2532170455969,
"volume_molar": 6.505247356380899,
"formula_full": "Li4 Ni6 O2 F12",
"formula_reduced": "Li2Ni3OF6",
"formula_anonymous": "AB2C3D6",
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}
]
}