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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3867",
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"results": [
{
"id": "jvasp-94151",
"created_at": "2022-09-04T14:36:03.860447Z",
"updated_at": "2022-09-04T14:36:03.860479Z",
"structure_string": "Mg6 Co1 Sn1\n1.0\n6.187235 -0.058851 0.000000\n-3.144583 5.446578 0.000000\n0.000000 0.000000 4.792674\nMg Co Sn\n6 1 1\ndirect\n0.673493 0.332607 0.250000 Mg\n0.673493 0.840886 0.250000 Mg\n0.324957 0.183545 0.749999 Mg\n0.324957 0.641413 0.749999 Mg\n0.850492 0.175247 0.749999 Mg\n0.824815 0.662408 0.749999 Mg\n0.159323 0.329661 0.250000 Co\n0.168471 0.834234 0.250000 Sn\n",
"nsites": 8,
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"formula_full": "Mg6 Co1 Sn1",
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{
"id": "jvasp-40217",
"created_at": "2022-09-04T14:38:34.966121Z",
"updated_at": "2022-09-04T14:38:34.966142Z",
"structure_string": "Ca3 Sn3 S9\n1.0\n-3.391164 5.873668 0.000000\n-6.782327 0.000000 -0.000000\n-3.391164 1.957890 9.534846\nCa Sn S\n3 3 9\ndirect\n0.000000 0.000000 0.000000 Ca\n0.256354 0.256354 0.230937 Ca\n0.743646 0.743645 0.769064 Ca\n0.500000 0.500000 0.500000 Sn\n0.391414 0.391413 0.825757 Sn\n0.608586 0.608586 0.174244 Sn\n-0.000000 0.500000 0.000000 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 -0.000000 S\n0.787229 0.269322 0.674126 S\n0.269323 0.269322 0.674126 S\n0.269323 0.787229 0.674126 S\n0.212771 0.730677 0.325874 S\n0.730677 0.730677 0.325874 S\n0.730677 0.212770 0.325874 S\n",
"nsites": 15,
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"formula_full": "Ca3 Sn3 S9",
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"formula_anonymous": "ABC3",
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"spacegroup": 166
},
{
"id": "jvasp-114960",
"created_at": "2022-09-04T14:38:44.331801Z",
"updated_at": "2022-09-04T14:38:44.331827Z",
"structure_string": "Ga1 I2\n1.0\n5.654107 0.000000 0.000000\n0.000000 4.370648 0.000000\n0.000000 0.000000 6.501169\nGa I\n1 2\ndirect\n0.428437 0.000000 0.000000 Ga\n-0.014218 0.000000 0.746606 I\n-0.014218 0.000000 0.253393 I\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ga-I",
"density": 3.3439898426981878,
"density_atomic": 0.01867325143202059,
"volume": 160.65761289197062,
"volume_molar": 32.250091966701255,
"formula_full": "Ga1 I2",
"formula_reduced": "GaI2",
"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-59000",
"created_at": "2022-09-04T14:38:35.919953Z",
"updated_at": "2022-09-04T14:38:35.919971Z",
"structure_string": "Na6 Sc2 Br12\n1.0\n3.614188 -6.259956 0.000000\n3.614188 6.259956 0.000000\n-0.000000 0.000000 13.023071\nNa Sc Br\n6 2 12\ndirect\n0.666667 0.333333 0.536278 Na\n0.666667 0.333333 0.963722 Na\n0.333333 0.666667 0.463722 Na\n0.333333 0.666667 0.036278 Na\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.750000 Sc\n0.638041 0.956633 0.870786 Br\n0.043367 0.361959 0.629214 Br\n0.638041 0.681409 0.629214 Br\n0.318592 0.956633 0.629214 Br\n0.681409 0.638041 0.129214 Br\n0.956633 0.638041 0.370786 Br\n0.681409 0.043367 0.370786 Br\n0.361959 0.318592 0.370786 Br\n0.043367 0.681409 0.870786 Br\n0.361959 0.043367 0.129214 Br\n0.956633 0.318592 0.129214 Br\n0.318592 0.361959 0.870786 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Sc",
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],
"chemical_system": "Br-Na-Sc",
"density": 3.3439828743491384,
"density_atomic": 0.03393943212860288,
"volume": 589.285051211707,
"volume_molar": 17.743787630803542,
"formula_full": "Na6 Sc2 Br12",
"formula_reduced": "Na3ScBr6",
"formula_anonymous": "AB3C6",
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"spacegroup": 163
},
{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density": 3.343838424930326,
"density_atomic": 0.054533642819172036,
"volume": 256.7222594394173,
"volume_molar": 11.042982732638642,
"formula_full": "Mg2 Cr3 Fe1 S8",
"formula_reduced": "Mg2Cr3FeS8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.6924975571428584,
"spacegroup": 166
},
{
"id": "jvasp-96927",
"created_at": "2022-09-04T14:35:42.865466Z",
"updated_at": "2022-09-04T14:35:42.865493Z",
"structure_string": "Fe4 Co2 As4 H20 O28\n1.0\n5.581046 0.000000 -0.361818\n0.000000 9.584870 0.000000\n-0.140685 0.000000 10.305425\nFe Co As H O\n4 2 4 20 28\ndirect\n0.660015 0.864908 0.549196 Fe\n0.839987 0.364908 0.450804 Fe\n0.339986 0.135092 0.450804 Fe\n0.160015 0.635092 0.549196 Fe\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.174641 0.931313 0.710004 As\n0.325360 0.431313 0.289996 As\n0.674642 0.568687 0.710004 As\n0.825360 0.068687 0.289996 As\n0.550370 0.054814 0.877172 H\n0.980362 0.156291 0.583760 H\n0.519640 0.656291 0.416240 H\n0.761326 0.079839 0.783149 H\n0.738676 0.579839 0.216851 H\n0.238676 0.920161 0.216851 H\n0.261326 0.420161 0.783150 H\n0.949632 0.554814 0.122828 H\n0.211238 0.212652 0.132498 H\n0.050370 0.445186 0.877172 H\n0.788764 0.787348 0.867503 H\n0.711238 0.287348 0.132497 H\n0.480362 0.343709 0.583760 H\n0.288763 0.712652 0.867503 H\n0.821294 0.747104 0.021671 H\n0.678708 0.247104 0.978329 H\n0.449631 0.945186 0.122828 H\n0.019639 0.843709 0.416240 H\n0.321293 0.752896 0.021671 H\n0.178708 0.252896 0.978330 H\n0.431935 0.725546 0.467040 O\n0.882568 0.512913 0.603640 O\n0.617434 0.012913 0.396361 O\n0.117433 0.487087 0.396361 O\n0.382568 0.987087 0.603640 O\n0.396663 0.502461 0.653485 O\n0.103338 0.002461 0.346515 O\n0.603338 0.497539 0.346515 O\n0.896664 0.997539 0.653485 O\n0.749241 0.501696 0.861868 O\n0.750760 0.001696 0.138132 O\n0.250760 0.498304 0.138132 O\n0.249241 0.998304 0.861869 O\n0.678612 0.748419 0.715079 O\n0.321390 0.251581 0.284921 O\n0.178612 0.751581 0.715079 O\n0.931935 0.774454 0.467040 O\n0.568067 0.274454 0.532960 O\n0.378274 0.690803 0.953507 O\n0.121727 0.190803 0.046494 O\n0.621727 0.309197 0.046494 O\n0.878275 0.809197 0.953507 O\n0.216027 0.404989 0.874092 O\n0.283974 0.904989 0.125908 O\n0.783975 0.595011 0.125908 O\n0.716027 0.095011 0.874092 O\n0.821390 0.248419 0.284921 O\n0.068066 0.225546 0.532960 O\n",
"nsites": 58,
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"elements": [
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"Co",
"As",
"H",
"O"
],
"chemical_system": "As-Co-Fe-H-O",
"density": 3.3436955530686423,
"density_atomic": 0.10530398104127812,
"volume": 550.7863940800545,
"volume_molar": 5.718815851453308,
"formula_full": "Fe4 Co2 As4 H20 O28",
"formula_reduced": "Fe2CoAs2(H5O7)2",
"formula_anonymous": "AB2C2D10E14",
"energy_above_hull": 3.2526587724137928,
"spacegroup": 14
},
{
"id": "jvasp-43064",
"created_at": "2022-09-04T14:38:11.151887Z",
"updated_at": "2022-09-04T14:38:11.151904Z",
"structure_string": "Li4 Mn3 F10\n1.0\n5.095937 -0.021782 0.012576\n1.094229 5.325395 0.024151\n2.061074 2.098613 7.008273\nLi Mn F\n4 3 10\ndirect\n0.982861 0.702300 0.347850 Li\n0.501046 0.641477 0.205526 Li\n0.498954 0.358524 0.794474 Li\n0.017138 0.297700 0.652150 Li\n0.176349 0.240508 0.144169 Mn\n0.500000 -0.000000 0.500000 Mn\n0.823651 0.759493 0.855831 Mn\n0.708998 0.150491 0.636026 F\n0.751833 0.635560 0.610069 F\n0.248167 0.364441 0.389931 F\n0.291002 0.849510 0.363974 F\n0.500000 0.500001 0.000000 F\n0.500000 0.000000 0.000000 F\n0.176108 0.946303 0.739307 F\n0.889327 0.593907 0.159100 F\n0.823891 0.053697 0.260693 F\n0.110672 0.406093 0.840900 F\n",
"nsites": 17,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3436788032178577,
"density_atomic": 0.0894792545115427,
"volume": 189.9881720383245,
"volume_molar": 6.730208910293448,
"formula_full": "Li4 Mn3 F10",
"formula_reduced": "Li4Mn3F10",
"formula_anonymous": "A3B4C10",
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"spacegroup": 2
},
{
"id": "jvasp-36961",
"created_at": "2022-09-04T14:38:02.575399Z",
"updated_at": "2022-09-04T14:38:02.575422Z",
"structure_string": "K2 Ca2 Br6\n1.0\n0.000000 4.237788 0.002229\n10.722316 0.000000 0.000000\n0.000000 -2.114511 -6.971722\nK Ca Br\n2 2 6\ndirect\n0.747914 0.750000 0.495575 K\n0.252087 0.250000 0.504424 K\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.636360 0.443633 0.272787 Br\n0.363641 0.943633 0.727212 Br\n0.636360 0.056367 0.272787 Br\n0.363641 0.556367 0.727212 Br\n0.071128 0.750000 0.141995 Br\n0.928873 0.250000 0.858005 Br\n",
"nsites": 10,
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"elements": [
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"Ca",
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],
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"density": 3.343636645958975,
"density_atomic": 0.03157194939296574,
"volume": 316.73685636364314,
"volume_molar": 19.074339329017608,
"formula_full": "K2 Ca2 Br6",
"formula_reduced": "KCaBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-110928",
"created_at": "2022-09-04T14:38:38.447013Z",
"updated_at": "2022-09-04T14:38:38.447044Z",
"structure_string": "Rb2 Fe2 Cl6\n1.0\n7.028207 0.000000 0.000000\n-3.514103 6.086606 0.000000\n0.000000 0.000000 5.750758\nRb Fe Cl\n2 2 6\ndirect\n0.333334 0.666667 0.750000 Rb\n0.666667 0.333334 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.164568 0.329136 0.250000 Cl\n0.835433 0.670865 0.750000 Cl\n0.670865 0.835433 0.250000 Cl\n0.329136 0.164568 0.750000 Cl\n0.164569 0.835433 0.250000 Cl\n0.835433 0.164568 0.750000 Cl\n",
"nsites": 10,
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],
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"volume": 246.00550531737827,
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"formula_full": "Rb2 Fe2 Cl6",
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"spacegroup": 194
},
{
"id": "jvasp-5458",
"created_at": "2022-09-04T14:38:02.179691Z",
"updated_at": "2022-09-04T14:38:02.179718Z",
"structure_string": "Ti1 Cl2\n1.0\n1.652818 -2.862765 0.000000\n1.652818 2.862765 -0.000000\n0.000000 0.000000 6.233385\nTi Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333334 0.253824 Cl\n0.333334 0.666667 0.746177 Cl\n",
"nsites": 3,
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"elements": [
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"volume": 58.98813697311658,
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{
"id": "jvasp-18485",
"created_at": "2022-09-04T14:36:50.377536Z",
"updated_at": "2022-09-04T14:36:50.377555Z",
"structure_string": "Ti1 Cl2\n1.0\n1.652805 -2.862742 -0.000000\n1.652805 2.862742 0.000000\n-0.000000 0.000000 6.233617\nTi Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666668 0.333335 0.253818 Cl\n0.333335 0.666668 0.746182 Cl\n",
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"volume": 58.98939453346593,
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"formula_full": "Ti1 Cl2",
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"spacegroup": 164
},
{
"id": "jvasp-21456",
"created_at": "2022-09-04T14:38:31.916180Z",
"updated_at": "2022-09-04T14:38:31.916209Z",
"structure_string": "Li5 Ni3 N3\n1.0\n3.223132 -5.582630 -0.000000\n3.223132 5.582630 0.000000\n-0.000000 -0.000000 3.489092\nLi Ni N\n5 3 3\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.737333 0.737333 0.500000 Li\n0.262666 -0.000000 0.500000 Li\n-0.000000 0.262666 0.500000 Li\n0.365907 0.365907 0.000000 Ni\n-0.000000 0.634093 0.000000 Ni\n0.634093 -0.000000 0.000000 Ni\n0.364632 0.364632 0.500000 N\n0.635367 -0.000000 0.500000 N\n-0.000000 0.635367 0.500000 N\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Li-N-Ni",
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"volume": 125.56232641920755,
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"formula_full": "Li5 Ni3 N3",
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"formula_anonymous": "A3B3C5",
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"spacegroup": 189
}
]
}