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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=583",
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"results": [
{
"id": "jvasp-47934",
"created_at": "2022-09-04T14:37:08.362076Z",
"updated_at": "2022-09-04T14:37:08.362102Z",
"structure_string": "Li2 Mn1 F4\n1.0\n3.281108 0.000000 -0.000000\n-1.640554 0.947174 8.594423\n1.640554 -2.841522 0.000000\nLi Mn F\n2 1 4\ndirect\n0.203683 0.611049 0.203683 Li\n0.796317 0.388951 0.796317 Li\n0.000000 0.000000 0.000000 Mn\n0.126313 0.378939 0.126313 F\n0.628881 0.886640 0.628881 F\n0.371119 0.113359 0.371119 F\n0.873687 0.621061 0.873687 F\n",
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"formula_full": "Li2 Mn1 F4",
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{
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"updated_at": "2022-09-04T14:38:02.945866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
"nsites": 28,
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"elements": [
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"volume": 347.14614476139366,
"volume_molar": 7.46629624301589,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-40704",
"created_at": "2022-09-04T14:37:16.730589Z",
"updated_at": "2022-09-04T14:37:16.730603Z",
"structure_string": "Li8 V2 F12\n1.0\n2.422867 4.399491 0.000554\n-2.594613 4.295957 -0.305842\n4.418591 0.432891 10.028739\nLi V F\n8 2 12\ndirect\n0.274157 0.760330 0.061687 Li\n0.866717 0.503671 0.121909 Li\n0.300945 0.400764 0.342495 Li\n0.455799 0.900745 0.842496 Li\n0.714195 0.641339 0.579431 Li\n0.403791 0.260365 0.561691 Li\n0.565037 0.141323 0.079431 Li\n0.007711 0.003662 0.621908 Li\n-0.020719 0.052617 0.334800 V\n0.133321 0.552603 0.834795 V\n0.666499 0.711059 0.965498 F\n0.127214 0.246026 0.207498 F\n0.509280 0.496538 0.465675 F\n0.864376 0.853227 0.469290 F\n-0.080726 0.746017 0.707495 F\n0.313123 0.353200 -0.030711 F\n0.028512 0.996525 0.965674 F\n0.767593 0.946887 0.205729 F\n0.429303 0.585702 0.198426 F\n0.286564 0.085709 0.698424 F\n0.156949 0.211077 0.465488 F\n0.579794 0.446907 0.705734 F\n",
"nsites": 22,
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"elements": [
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"V",
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],
"chemical_system": "F-Li-V",
"density": 3.001307293660704,
"density_atomic": 0.10317667636395934,
"volume": 213.22648466010116,
"volume_molar": 5.8367268381050454,
"formula_full": "Li8 V2 F12",
"formula_reduced": "Li4VF6",
"formula_anonymous": "AB4C6",
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"spacegroup": 9
},
{
"id": "jvasp-46667",
"created_at": "2022-09-04T14:37:59.718483Z",
"updated_at": "2022-09-04T14:37:59.718508Z",
"structure_string": "Li2 V1 Cr1 P4 O14\n1.0\n4.826810 0.029495 0.003304\n2.275951 6.613794 -0.011402\n0.036712 0.019738 8.070269\nLi V Cr P O\n2 1 1 4 14\ndirect\n0.821224 0.671860 0.862486 Li\n0.172418 0.327538 0.362305 Li\n0.781636 0.730737 0.499855 V\n0.215899 0.272168 -0.000043 Cr\n0.595068 0.521183 0.177914 P\n0.799682 0.082946 0.787911 P\n0.206923 0.918219 0.280944 P\n0.403107 0.475429 0.679850 P\n0.186866 0.517103 0.535720 O\n0.247424 0.487555 0.847581 O\n0.387407 0.397179 0.180379 O\n0.610314 0.090281 0.942217 O\n0.607887 0.244760 0.651706 O\n0.402088 0.755856 0.147326 O\n0.810148 0.476511 0.031987 O\n0.600427 0.607395 0.680271 O\n0.748527 0.508837 0.344968 O\n0.125776 0.121552 0.191636 O\n0.872529 0.879331 0.699762 O\n0.940610 0.856303 0.321847 O\n0.390832 0.919904 0.434940 O\n0.073199 0.137354 0.824015 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 3.0015267759574273,
"density_atomic": 0.0855731056173287,
"volume": 257.09012009428534,
"volume_molar": 7.037422232786777,
"formula_full": "Li2 V1 Cr1 P4 O14",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
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{
"id": "jvasp-25064",
"created_at": "2022-09-04T14:37:56.299556Z",
"updated_at": "2022-09-04T14:37:56.299579Z",
"structure_string": "Si1\n1.0\n1.571935 1.571935 1.571935\n1.571935 -1.571935 -1.571935\n-1.571935 1.571935 -1.571935\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
"nsites": 1,
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"elements": [
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"density": 3.001701584528449,
"density_atomic": 0.06436299680544148,
"volume": 15.536877548179303,
"volume_molar": 9.356526356601945,
"formula_full": "Si1",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy_above_hull": 0.6971699999999998,
"spacegroup": 229
},
{
"id": "jvasp-78343",
"created_at": "2022-09-04T14:36:34.616374Z",
"updated_at": "2022-09-04T14:36:34.616396Z",
"structure_string": "N1\n1.0\n-1.570566 -1.570566 0.000000\n-1.570566 0.000000 -1.570566\n-0.000000 -1.570566 -1.570566\nN\n1\ndirect\n0.000000 0.000000 0.000000 N\n",
"nsites": 1,
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"elements": [
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"volume": 7.748159818516161,
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"formula_full": "N1",
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"formula_anonymous": "A",
"energy_above_hull": 4.32933325,
"spacegroup": 225
},
{
"id": "jvasp-20588",
"created_at": "2022-09-04T14:38:14.890486Z",
"updated_at": "2022-09-04T14:38:14.890504Z",
"structure_string": "Sc1 Al3\n1.0\n4.114214 0.000000 -0.000000\n-0.000000 4.114214 -0.000000\n-0.000000 0.000000 4.114214\nSc Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.499999 0.000000 0.499999 Al\n0.000000 0.499999 0.499999 Al\n0.499999 0.499999 0.000000 Al\n",
"nsites": 4,
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"elements": [
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"density": 3.0020368241891493,
"density_atomic": 0.05743800647742173,
"volume": 69.64029995665601,
"volume_molar": 10.484592222690111,
"formula_full": "Sc1 Al3",
"formula_reduced": "ScAl3",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-20399",
"created_at": "2022-09-04T14:37:37.829671Z",
"updated_at": "2022-09-04T14:37:37.829690Z",
"structure_string": "Sc1 Al3\n1.0\n4.114213 -0.000000 0.000000\n-0.000000 4.114213 0.000000\n-0.000000 -0.000000 4.114213\nSc Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 4,
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},
{
"id": "jvasp-101384",
"created_at": "2022-09-04T14:36:43.342424Z",
"updated_at": "2022-09-04T14:36:43.342457Z",
"structure_string": "Rb3 Tm1 Cl6\n1.0\n6.869606 -0.000000 3.966169\n2.289869 6.476726 3.966169\n0.000000 0.000000 7.932338\nRb Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.770093 0.229908 0.229908 Cl\n0.229908 0.229908 0.770092 Cl\n0.229908 0.770093 0.770092 Cl\n0.229908 0.770093 0.229908 Cl\n0.770093 0.229908 0.770092 Cl\n0.770093 0.770093 0.229908 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 3.0020578983295,
"density_atomic": 0.02833423130572846,
"volume": 352.929991009788,
"volume_molar": 21.25394084286478,
"formula_full": "Rb3 Tm1 Cl6",
"formula_reduced": "Rb3TmCl6",
"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-99801",
"created_at": "2022-09-04T14:36:12.616307Z",
"updated_at": "2022-09-04T14:36:12.616321Z",
"structure_string": "Li6 Sm2\n1.0\n6.548484 0.000000 -0.000000\n-3.274242 5.671153 0.000000\n0.000000 -0.000000 5.099068\nLi Sm\n6 2\ndirect\n0.700285 0.850142 0.250000 Li\n0.149857 0.299715 0.250000 Li\n0.850142 0.149857 0.750000 Li\n0.149857 0.850142 0.250000 Li\n0.850142 0.700285 0.750000 Li\n0.299715 0.149857 0.750000 Li\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.0021804171632773,
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"volume": 189.36640677070153,
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"formula_full": "Li6 Sm2",
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},
{
"id": "jvasp-112698",
"created_at": "2022-09-04T14:38:41.774240Z",
"updated_at": "2022-09-04T14:38:41.774269Z",
"structure_string": "Ca3 Mg2 Fe1 C6 O18\n1.0\n4.845328 -0.003600 -0.007498\n-2.420066 5.386620 -1.022657\n0.015407 0.058882 12.384681\nCa Mg Fe C O\n3 2 1 6 18\ndirect\n0.661167 0.831896 0.831559 Ca\n0.338830 0.168103 0.168437 Ca\n-0.000002 0.500000 0.499998 Ca\n0.666590 0.834122 0.333586 Mg\n0.333407 0.165878 0.666410 Mg\n-0.000002 0.500000 -0.000002 Fe\n0.009560 0.518664 0.248927 C\n0.340610 0.184707 0.913633 C\n0.676980 0.851474 0.580794 C\n0.323018 0.148526 0.419202 C\n0.659387 0.815292 0.086363 C\n0.990437 0.481336 0.751069 C\n0.209181 0.601512 0.332091 O\n0.749290 0.530041 0.259742 O\n0.066753 0.415011 0.155947 O\n0.408806 0.094179 0.820151 O\n0.735080 0.754966 0.486556 O\n0.532885 0.264911 0.999113 O\n0.876336 0.930859 0.663853 O\n0.924961 0.812140 0.077236 O\n0.467113 0.735087 0.000883 O\n0.585006 0.140336 0.406846 O\n0.933244 0.584989 0.844050 O\n0.264917 0.245034 0.513440 O\n0.591192 0.905821 0.179846 O\n0.414992 0.859665 0.593150 O\n0.790816 0.398489 0.667906 O\n0.123661 0.069141 0.336144 O\n0.250708 0.469959 0.740254 O\n0.075036 0.187860 0.922760 O\n",
"nsites": 30,
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],
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"density": 3.00220277309259,
"density_atomic": 0.09275719203468334,
"volume": 323.4250556957625,
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"formula_full": "Ca3 Mg2 Fe1 C6 O18",
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{
"id": "jvasp-56984",
"created_at": "2022-09-04T14:36:43.119963Z",
"updated_at": "2022-09-04T14:36:43.119989Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.144702 -0.000029 -1.261663\n-0.727299 5.340844 -2.389039\n0.051033 0.154940 7.605963\nCa Si Br\n3 1 2\ndirect\n0.358314 0.358313 0.716613 Ca\n0.000000 0.000000 0.000000 Ca\n0.641685 0.641686 0.283386 Ca\n-0.000000 0.500000 -0.000000 Si\n0.320171 0.820139 0.640279 Br\n0.679827 0.179861 0.359721 Br\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.00291087671228,
"density_atomic": 0.03521390073046862,
"volume": 170.38725831383215,
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"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0822380116666666,
"spacegroup": 71
}
]
}