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{
"id": "jvasp-119318",
"created_at": "2022-09-04T14:38:51.374761Z",
"updated_at": "2022-09-04T14:38:51.374784Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n4.931813 0.003114 2.806983\n1.633624 4.653393 2.806983\n0.004391 0.003114 5.674673\nLi Co Ni O\n2 1 3 8\ndirect\n0.876332 0.876331 0.876333 Li\n0.123667 0.123667 0.123667 Li\n0.500000 0.499999 0.500000 Co\n0.500000 -0.000001 0.500000 Ni\n-0.000000 0.499999 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.291308 0.734920 0.734922 O\n0.734921 0.291307 0.734922 O\n0.262931 0.262931 0.262931 O\n0.734921 0.734920 0.291309 O\n0.265078 0.265077 0.708691 O\n0.737068 0.737067 0.737069 O\n0.265078 0.708690 0.265078 O\n0.708691 0.265077 0.265078 O\n",
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{
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"created_at": "2022-09-04T14:38:30.380448Z",
"updated_at": "2022-09-04T14:38:30.380468Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.996268 0.001709 0.645610\n2.468875 4.325279 0.703748\n0.560952 0.526935 8.490599\nLi Co Si O\n2 2 2 8\ndirect\n0.930815 0.079849 0.118511 Li\n0.097886 0.041957 0.632118 Li\n0.616955 0.680387 0.144261 Co\n0.401530 0.339704 0.638787 Co\n0.728653 0.645779 0.776450 Si\n0.255486 0.331321 0.277648 Si\n0.409911 -0.017762 0.778710 O\n0.022520 0.697098 0.682621 O\n0.798003 0.479137 0.963515 O\n0.242538 0.668183 0.198490 O\n0.705043 0.409542 0.679738 O\n0.334752 0.223164 0.465929 O\n0.920953 0.352235 0.272844 O\n0.534965 0.069101 0.169201 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07740385227660086,
"volume": 180.86955091035168,
"volume_molar": 7.780156391286599,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "jvasp-119316",
"created_at": "2022-09-04T14:38:30.342863Z",
"updated_at": "2022-09-04T14:38:30.342900Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.073329 0.031575 3.295366\n1.461346 4.846530 2.687996\n0.007138 0.031575 6.049632\nMn Cu O\n4 2 8\ndirect\n0.021527 0.978474 0.021526 Mn\n0.228474 0.271527 0.228474 Mn\n0.125001 0.625001 0.625000 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.125001 0.625000 Cu\n0.625001 0.625001 0.625000 Cu\n0.364542 0.406855 0.364541 O\n0.358094 0.407930 0.826048 O\n0.364542 0.864065 0.364541 O\n0.423952 0.842073 0.891906 O\n0.826049 0.407930 0.358094 O\n0.891907 0.842073 0.423951 O\n0.885459 0.385938 0.885458 O\n0.885460 0.843148 0.885458 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.0945450691793827,
"volume": 148.07752663904083,
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"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-119315",
"created_at": "2022-09-04T14:38:50.533727Z",
"updated_at": "2022-09-04T14:38:50.533763Z",
"structure_string": "V6 H4 O13\n1.0\n6.255685 -0.002457 -1.145456\n-5.084071 3.644972 1.145456\n0.015225 -0.004897 10.357160\nV H O\n6 4 13\ndirect\n0.644463 0.355536 -0.002130 V\n0.352527 0.647472 0.012369 V\n0.591530 0.408469 0.615465 V\n0.410771 0.589228 0.364832 V\n0.291820 0.708179 0.637014 V\n0.715188 0.284811 0.386493 V\n0.819649 0.180350 0.876849 H\n0.922460 0.077539 0.496268 H\n0.507432 0.492567 0.804666 H\n0.581144 0.418855 0.195122 H\n0.662852 0.337147 0.199828 O\n0.333721 0.666278 0.802739 O\n0.382357 0.617642 0.194343 O\n0.588655 0.411343 0.804413 O\n0.500887 0.499112 0.008123 O\n0.185958 0.814041 0.001190 O\n0.760227 0.239772 0.595986 O\n0.894115 0.105884 0.400126 O\n0.127058 0.872941 0.616437 O\n0.433559 0.566439 0.579223 O\n0.818790 0.181209 0.971882 O\n0.251250 0.748748 0.403695 O\n0.567674 0.432325 0.415312 O\n",
"nsites": 23,
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"elements": [
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],
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"volume": 236.1025750631317,
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"formula_full": "V6 H4 O13",
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},
{
"id": "jvasp-119312",
"created_at": "2022-09-04T14:38:49.009641Z",
"updated_at": "2022-09-04T14:38:49.009662Z",
"structure_string": "Na4 Cr4 O8\n1.0\n5.210611 -0.004496 -0.000040\n0.872510 5.262457 -1.503742\n0.000054 -0.000369 6.016665\nNa Cr O\n4 4 8\ndirect\n0.499999 -0.000000 0.750000 Na\n0.499999 -0.000000 0.250000 Na\n-0.000000 0.000000 0.500000 Na\n0.999998 0.999999 1.000001 Na\n0.749999 0.500000 0.874998 Cr\n0.250000 0.500000 0.625004 Cr\n0.749999 0.500000 0.374997 Cr\n0.250000 0.500000 0.125004 Cr\n0.116247 0.302411 0.825605 O\n0.116247 0.302411 0.325604 O\n0.616247 0.302411 0.575610 O\n0.616247 0.302411 0.075609 O\n0.383752 0.697589 0.924392 O\n0.383752 0.697589 0.424391 O\n0.883752 0.697589 0.674397 O\n0.883752 0.697589 0.174397 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"O"
],
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"density": 4.306684694456233,
"density_atomic": 0.09696888955196953,
"volume": 165.00137388316648,
"volume_molar": 6.210384369486352,
"formula_full": "Na4 Cr4 O8",
"formula_reduced": "NaCrO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.69603835,
"spacegroup": 166
},
{
"id": "jvasp-119311",
"created_at": "2022-09-04T14:38:30.222356Z",
"updated_at": "2022-09-04T14:38:30.222379Z",
"structure_string": "Ba1 Y1 Fe4 O7\n1.0\n5.515790 -0.000000 3.184543\n1.838597 5.200336 3.184543\n-0.000000 -0.000000 6.369085\nBa Y Fe O\n1 1 4 7\ndirect\n0.750000 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 Y\n0.379515 0.379515 0.861457 Fe\n0.379515 0.861457 0.379514 Fe\n0.861457 0.379515 0.379514 Fe\n0.379515 0.379515 0.379514 Fe\n0.751055 0.751056 0.248944 O\n0.248945 0.751056 0.248944 O\n0.751055 0.248945 0.248945 O\n0.248945 0.248945 0.751055 O\n0.751055 0.248945 0.751055 O\n0.248945 0.751056 0.751055 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 13,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Y",
"density": 5.104658730654081,
"density_atomic": 0.07115856467648922,
"volume": 182.69058769105834,
"volume_molar": 8.46298795848213,
"formula_full": "Ba1 Y1 Fe4 O7",
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"formula_anonymous": "ABC4D7",
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"spacegroup": 216
},
{
"id": "jvasp-119310",
"created_at": "2022-09-04T14:38:47.119118Z",
"updated_at": "2022-09-04T14:38:47.119146Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.227524 -0.087205 -2.227214\n-2.067194 6.864443 -0.094783\n-0.035693 0.015516 6.943695\nLi Fe Mo O\n2 2 4 16\ndirect\n0.775171 0.447011 0.274694 Li\n0.224830 0.552990 0.725307 Li\n0.407934 0.096261 0.326018 Fe\n0.592066 0.903740 0.673983 Fe\n0.820559 0.964005 0.227521 Mo\n0.334814 0.573778 0.285409 Mo\n0.179442 0.035996 0.772479 Mo\n0.665187 0.426223 0.714592 Mo\n0.294172 0.282287 0.740503 O\n0.123314 0.049464 0.362606 O\n0.097413 0.482604 0.348588 O\n0.759777 0.962360 0.958955 O\n0.470928 0.374007 0.342190 O\n0.239759 0.571953 0.023075 O\n0.902588 0.517397 0.651413 O\n0.876687 0.950536 0.637395 O\n0.684143 0.136151 0.279354 O\n0.419827 0.845855 0.387381 O\n0.760242 0.428048 0.976925 O\n0.705828 0.717714 0.259498 O\n0.240223 0.037641 0.041046 O\n0.580174 0.154146 0.612619 O\n0.529073 0.625993 0.657810 O\n0.315858 0.863850 0.720647 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-Mo-O",
"density": 4.306275372609101,
"density_atomic": 0.08132414716977425,
"volume": 295.11529890251444,
"volume_molar": 7.405107793418398,
"formula_full": "Li2 Fe2 Mo4 O16",
"formula_reduced": "LiFe(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.430024608333333,
"spacegroup": 2
},
{
"id": "jvasp-119309",
"created_at": "2022-09-04T14:38:50.494179Z",
"updated_at": "2022-09-04T14:38:50.494209Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.530789 -0.012938 0.156892\n1.457740 7.393846 1.686464\n-0.036795 -0.004073 8.516458\nRb Mn O\n6 6 12\ndirect\n0.159044 0.112693 0.118504 Rb\n0.840960 0.887310 0.881501 Rb\n0.822217 0.874215 0.468743 Rb\n0.177781 0.125785 0.531256 Rb\n0.017332 0.456959 0.764753 Rb\n0.982668 0.543043 0.235240 Rb\n0.597753 0.320595 0.117749 Mn\n0.400050 0.675037 0.549944 Mn\n0.402246 0.679403 0.882251 Mn\n0.582931 0.318951 0.785078 Mn\n0.417070 0.681050 0.214922 Mn\n0.599950 0.324964 0.450057 Mn\n0.603274 0.629192 0.721958 O\n0.227313 0.779082 0.362542 O\n0.772690 0.220925 0.637456 O\n0.791146 0.237011 0.298593 O\n0.208852 0.762987 0.701407 O\n0.226132 0.770909 0.037020 O\n0.773874 0.229093 0.962980 O\n0.611191 0.615618 0.394841 O\n0.388808 0.384381 0.605158 O\n0.387992 0.381842 0.945011 O\n0.612011 0.618152 0.054988 O\n0.396725 0.370812 0.278042 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.17438387992065,
"density_atomic": 0.058324942045139216,
"volume": 411.48776421287766,
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"formula_full": "Rb6 Mn6 O12",
"formula_reduced": "RbMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-119308",
"created_at": "2022-09-04T14:38:48.969976Z",
"updated_at": "2022-09-04T14:38:48.970007Z",
"structure_string": "Rb4 Cr4 F20\n1.0\n5.540606 -0.000000 0.000000\n0.000000 7.796612 0.000000\n-0.000000 -0.000000 9.658230\nRb Cr F\n4 4 20\ndirect\n0.500000 0.877476 0.970335 Rb\n0.500000 0.122523 0.470335 Rb\n-0.000000 0.351395 0.153157 Rb\n-0.000000 0.648605 0.653157 Rb\n-0.000000 0.862698 0.229530 Cr\n0.500000 0.577519 0.344853 Cr\n0.500000 0.422481 0.844853 Cr\n-0.000000 0.137302 0.729530 Cr\n0.735378 0.471317 0.439945 F\n0.252798 0.685446 0.228456 F\n-0.000000 0.850455 0.414171 F\n0.264623 0.471317 0.439945 F\n0.252798 0.314554 0.728456 F\n-0.000000 0.149545 0.914171 F\n0.500000 0.403849 0.219530 F\n-0.000000 0.165260 0.544150 F\n0.766929 0.024790 0.222958 F\n0.766929 0.975209 0.722958 F\n0.233072 0.975209 0.722958 F\n0.500000 0.596151 0.719530 F\n0.500000 0.763640 0.453064 F\n0.500000 0.236360 0.953064 F\n0.747203 0.314554 0.728456 F\n0.233072 0.024790 0.222958 F\n0.747203 0.685446 0.228456 F\n0.264623 0.528683 0.939945 F\n-0.000000 0.834740 0.044150 F\n0.735378 0.528683 0.939945 F\n",
"nsites": 28,
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"elements": [
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],
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"volume": 417.21578711083197,
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},
{
"id": "jvasp-119307",
"created_at": "2022-09-04T14:38:30.088755Z",
"updated_at": "2022-09-04T14:38:30.088773Z",
"structure_string": "Dy2 Mo2 Cl2 O8\n1.0\n6.083768 0.015005 1.515417\n1.759971 5.823655 1.515417\n0.005781 0.004303 6.838316\nDy Mo Cl O\n2 2 2 8\ndirect\n0.778381 0.778382 0.108799 Dy\n0.221619 0.221619 0.891202 Dy\n0.362551 0.362551 0.269715 Mo\n0.637449 0.637450 0.730286 Mo\n0.009087 0.009087 0.238698 Cl\n0.990913 0.990914 0.761303 Cl\n0.110314 0.490297 0.153475 O\n0.490296 0.110315 0.153475 O\n0.294507 0.294507 0.536144 O\n0.509703 0.889686 0.846527 O\n0.705493 0.705494 0.463857 O\n0.889685 0.509704 0.846527 O\n0.542244 0.542245 0.201816 O\n0.457756 0.457756 0.798185 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.911087297253415,
"density_atomic": 0.057846395795949995,
"volume": 242.02026431144017,
"volume_molar": 10.410572131827836,
"formula_full": "Dy2 Mo2 Cl2 O8",
"formula_reduced": "DyMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-119306",
"created_at": "2022-09-04T14:38:50.512563Z",
"updated_at": "2022-09-04T14:38:50.512583Z",
"structure_string": "Ag6 Mo2 Cl1 O7 F3\n1.0\n7.456066 0.000000 0.000000\n-3.728033 6.457143 0.000000\n-0.000000 -0.000000 5.951499\nAg Mo Cl O F\n6 2 1 7 3\ndirect\n0.156056 0.843944 0.183370 Ag\n0.828290 0.171711 0.736238 Ag\n0.828290 0.656578 0.736238 Ag\n0.156055 0.312109 0.183370 Ag\n0.687891 0.843944 0.183370 Ag\n0.343422 0.171711 0.736238 Ag\n0.666667 0.333333 0.248316 Mo\n0.333334 0.666666 0.679306 Mo\n0.000000 0.000000 0.494197 Cl\n0.794126 0.588250 0.131256 O\n0.209374 0.418748 0.811089 O\n0.411750 0.205875 0.131256 O\n0.209374 0.790626 0.811089 O\n0.581252 0.790626 0.811089 O\n0.794125 0.205875 0.131256 O\n0.666667 0.333333 0.554140 O\n0.450685 0.549315 0.432912 F\n0.098632 0.549315 0.432912 F\n0.450685 0.901368 0.432912 F\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ag-Cl-F-Mo-O",
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"density_atomic": 0.06630970379287554,
"volume": 286.5342312393409,
"volume_molar": 9.081839332008947,
"formula_full": "Ag6 Mo2 Cl1 O7 F3",
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},
{
"id": "jvasp-119304",
"created_at": "2022-09-04T14:38:48.911840Z",
"updated_at": "2022-09-04T14:38:48.911858Z",
"structure_string": "Cr4 Ag8 O16\n1.0\n5.568876 -0.000000 0.000000\n0.000000 6.950971 0.000000\n-0.000000 -0.000000 10.014255\nCr Ag O\n4 8 16\ndirect\n0.025044 0.750000 0.317808 Cr\n0.525044 0.250000 0.182192 Cr\n0.974957 0.250000 0.682193 Cr\n0.474956 0.750000 0.817808 Cr\n0.992572 0.750000 0.640363 Ag\n0.492572 0.250000 0.859638 Ag\n0.507429 0.750000 0.140362 Ag\n0.007429 0.250000 0.359638 Ag\n0.500000 0.000000 0.500000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.151177 0.554140 0.385851 O\n0.348824 0.554140 0.885852 O\n0.848824 0.445860 0.614149 O\n0.348824 0.945860 0.885852 O\n0.848824 0.054140 0.614149 O\n0.651177 0.445860 0.114149 O\n0.769213 0.750000 0.850079 O\n0.582872 0.250000 0.348787 O\n0.230788 0.250000 0.149921 O\n0.730788 0.750000 0.350079 O\n0.417129 0.750000 0.651213 O\n0.917129 0.250000 0.848787 O\n0.151177 0.945860 0.385851 O\n0.082871 0.750000 0.151213 O\n0.269213 0.250000 0.649922 O\n0.651177 0.054140 0.114149 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.6841076998179405,
"density_atomic": 0.07223145464518581,
"volume": 387.642753943433,
"volume_molar": 8.337282960147851,
"formula_full": "Cr4 Ag8 O16",
"formula_reduced": "Cr(AgO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
}
]
}