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{
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"results": [
{
"id": "jvasp-112763",
"created_at": "2022-09-04T14:38:42.189140Z",
"updated_at": "2022-09-04T14:38:42.189166Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.819639 0.000246 -0.390061\n-0.106164 5.706650 -0.764320\n-0.019924 0.003127 10.241615\nLi Mn Co O\n6 2 2 10\ndirect\n0.600016 0.300002 0.199994 Li\n0.600019 0.800001 0.199995 Li\n0.007424 0.510753 0.014628 Li\n0.192606 0.089252 0.385378 Li\n0.398706 0.696929 0.797425 Li\n0.801176 0.903045 0.602584 Li\n0.196781 0.602488 0.393609 Mn\n0.003184 0.997521 0.006389 Mn\n0.399914 0.200727 0.799785 Co\n0.800119 0.399272 0.600214 Co\n0.702088 0.827008 0.404201 O\n0.495675 0.228309 0.991327 O\n0.704338 0.371701 0.408674 O\n0.092259 0.048398 0.184531 O\n0.107734 0.551609 0.215471 O\n0.895456 0.423325 0.790868 O\n0.304589 0.176673 0.609132 O\n0.296972 0.625554 0.593938 O\n0.903060 0.974445 0.806064 O\n0.497916 0.772998 -0.004199 O\n",
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"elements": [
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],
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"volume_molar": 4.960963432987376,
"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 12
},
{
"id": "jvasp-46814",
"created_at": "2022-09-04T14:38:08.166721Z",
"updated_at": "2022-09-04T14:38:08.166737Z",
"structure_string": "Li6 Cu2 Sb2 O10\n1.0\n5.182487 -0.033228 -0.040112\n-1.327209 5.329599 0.057405\n-1.781640 -2.419657 7.188305\nLi Cu Sb O\n6 2 2 10\ndirect\n0.222800 0.877362 0.362612 Li\n0.415737 0.299051 0.812380 Li\n0.497788 0.469655 0.491548 Li\n0.286593 0.131585 0.104828 Li\n0.597596 0.696680 0.197652 Li\n0.776195 0.109313 0.615626 Li\n0.005674 0.498227 -0.000453 Cu\n0.708811 0.892160 0.904530 Cu\n0.885207 0.294654 0.297107 Sb\n0.108890 0.703580 0.700357 Sb\n0.664832 0.346172 0.069965 O\n0.054651 0.036716 0.827476 O\n0.346688 0.679623 0.939424 O\n0.146010 0.344672 0.553480 O\n0.223338 0.501961 0.240274 O\n0.462423 0.892009 0.668892 O\n0.552729 0.118273 0.352751 O\n0.788963 0.479047 0.756036 O\n0.866727 0.664044 0.445597 O\n0.933289 0.957368 0.166362 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 4.788544436342946,
"density_atomic": 0.10078527865743632,
"volume": 198.44167984075247,
"volume_molar": 5.975218643259329,
"formula_full": "Li6 Cu2 Sb2 O10",
"formula_reduced": "Li3CuSbO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.6612994049999998,
"spacegroup": 1
},
{
"id": "jvasp-51701",
"created_at": "2022-09-04T14:38:26.789838Z",
"updated_at": "2022-09-04T14:38:26.789867Z",
"structure_string": "Ba2 H10 Cl2 O6\n1.0\n4.532074 -0.000000 -0.000000\n0.000000 4.532074 0.000000\n0.000000 -0.000000 11.476453\nBa H Cl O\n2 10 2 6\ndirect\n0.500000 0.000000 0.818969 Ba\n0.000000 0.500000 0.181031 Ba\n0.500000 0.000000 0.519949 H\n0.000000 0.500000 0.480051 H\n0.500000 0.317935 0.375407 H\n0.182064 0.000000 0.375407 H\n0.500000 0.682064 0.375407 H\n0.000000 0.817935 0.624593 H\n0.000000 0.182064 0.624593 H\n0.317935 0.500000 0.624593 H\n0.682064 0.500000 0.624593 H\n0.817935 0.000000 0.375407 H\n0.000000 0.500000 0.903453 Cl\n0.500000 0.000000 0.096546 Cl\n0.000000 0.500000 0.564895 O\n0.500000 0.500000 0.676930 O\n0.000000 0.000000 0.676930 O\n0.000000 0.000000 0.323070 O\n0.500000 0.500000 0.323070 O\n0.500000 0.000000 0.435105 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"H",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-H-O",
"density": 3.1815282962318525,
"density_atomic": 0.08484540525109986,
"volume": 235.72284133489643,
"volume_molar": 7.097780654329463,
"formula_full": "Ba2 H10 Cl2 O6",
"formula_reduced": "BaH5ClO3",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.23823805375,
"spacegroup": 129
},
{
"id": "jvasp-46697",
"created_at": "2022-09-04T14:38:07.770774Z",
"updated_at": "2022-09-04T14:38:07.770797Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.221437 -0.017105 -0.007206\n-0.229886 6.265611 -0.020806\n-0.270383 -0.271557 6.240233\nLi Mn O F\n2 6 2 10\ndirect\n0.488262 0.502214 0.514124 Li\n0.007029 0.016076 0.023043 Li\n0.726752 0.445514 0.913432 Mn\n0.065591 0.242351 0.550091 Mn\n0.589387 0.077830 0.263421 Mn\n0.437101 0.905933 0.752422 Mn\n0.926863 0.759215 0.426211 Mn\n0.262753 0.565760 0.057623 Mn\n0.460785 0.597162 0.819754 O\n0.909324 0.061492 0.321494 O\n0.933113 0.681961 0.073695 F\n0.688325 0.096944 0.909589 F\n0.067034 0.307859 0.900486 F\n0.406402 0.184217 0.548833 F\n0.817120 0.474150 0.582997 F\n0.187132 0.534737 0.390173 F\n0.545112 0.403570 0.205064 F\n0.090667 0.909607 0.705829 F\n0.576628 0.794806 0.449011 F\n0.314624 0.938596 0.092688 F\n",
"nsites": 20,
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"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8614536335243104,
"density_atomic": 0.08224403532099321,
"volume": 243.17872927734246,
"volume_molar": 7.322282687730447,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
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},
{
"id": "jvasp-105587",
"created_at": "2022-09-04T14:36:48.861320Z",
"updated_at": "2022-09-04T14:36:48.861350Z",
"structure_string": "Li1 Ni3 O1 F5\n1.0\n4.416492 0.000002 2.565316\n-1.373024 4.621874 -2.646056\n0.002094 0.002154 5.148975\nLi Ni O F\n1 3 1 5\ndirect\n0.146978 0.430248 0.162890 Li\n0.367931 0.027182 0.329687 Ni\n0.656231 0.951126 0.623450 Ni\n0.833656 0.569698 0.878831 Ni\n0.545321 0.750376 0.258094 O\n0.061844 0.247253 0.445695 F\n0.255409 0.760636 0.929751 F\n0.760597 0.257134 0.057909 F\n0.437112 0.259062 0.753810 F\n0.934918 0.747275 0.559877 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.6454586542153695,
"density_atomic": 0.09515103909729132,
"volume": 105.09606720926153,
"volume_molar": 6.329033100565933,
"formula_full": "Li1 Ni3 O1 F5",
"formula_reduced": "LiNi3OF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 0.4786392112499998,
"spacegroup": 1
},
{
"id": "jvasp-104793",
"created_at": "2022-09-04T14:36:51.098991Z",
"updated_at": "2022-09-04T14:36:51.099015Z",
"structure_string": "Li1 Co3 O1 F5\n1.0\n4.380752 0.033304 2.475518\n-1.328147 4.717421 -2.551913\n-0.069701 0.057940 5.134928\nLi Co O F\n1 3 1 5\ndirect\n0.138673 0.434276 0.164944 Li\n0.364883 0.023582 0.346217 Co\n0.642375 0.957286 0.625657 Co\n0.829845 0.556294 0.874356 Co\n0.578432 0.760225 0.240891 O\n0.073661 0.255258 0.445306 F\n0.254897 0.765083 0.934934 F\n0.761882 0.243357 0.047005 F\n0.421331 0.266562 0.769623 F\n0.934015 0.738072 0.551074 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.54753096568691,
"density_atomic": 0.0929178762481556,
"volume": 107.6219173724227,
"volume_molar": 6.481143352778188,
"formula_full": "Li1 Co3 O1 F5",
"formula_reduced": "LiCo3OF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.28156676125,
"spacegroup": 1
},
{
"id": "jvasp-101814",
"created_at": "2022-09-04T14:36:50.011682Z",
"updated_at": "2022-09-04T14:36:50.011712Z",
"structure_string": "H10 C6 S2 N2\n1.0\n4.568589 -0.114974 1.871211\n-0.193768 5.230532 1.892383\n0.130075 0.073843 7.795664\nH C S N\n10 6 2 2\ndirect\n0.318450 0.904251 0.862800 H\n0.035247 0.376208 0.840312 H\n0.463262 0.605019 0.112799 H\n0.480940 0.744828 0.458265 H\n0.620800 0.948442 0.208379 H\n0.035249 0.876211 0.340313 H\n0.463260 0.105016 0.612798 H\n0.480936 0.244824 0.958265 H\n0.620797 0.448438 0.708378 H\n0.318452 0.404256 0.362801 H\n0.576107 0.244183 0.804294 C\n0.361941 0.107223 0.765591 C\n0.576111 0.744186 0.304294 C\n0.361943 0.607228 0.265591 C\n0.866814 0.616260 0.268645 C\n0.866812 0.116255 0.768645 C\n0.923364 0.353675 0.203042 S\n0.923361 0.853670 0.703042 S\n0.077876 0.221813 0.792944 N\n0.077879 0.721817 0.292944 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"C",
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"N"
],
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"density": 1.5716345146284938,
"density_atomic": 0.10860941175919989,
"volume": 184.14610369442386,
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"formula_full": "H10 C6 S2 N2",
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"formula_anonymous": "ABC3D5",
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},
{
"id": "jvasp-116929",
"created_at": "2022-09-04T14:38:47.523765Z",
"updated_at": "2022-09-04T14:38:47.523774Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.825360 -0.092931 0.044396\n-1.247546 4.728656 -0.997175\n-0.201987 -0.115739 12.457146\nLi Mn Co O\n6 2 2 10\ndirect\n0.298560 0.597071 0.097782 Li\n0.900963 0.801781 0.296908 Li\n0.500855 0.001894 0.510110 Li\n0.099757 0.200246 0.708624 Li\n0.707571 0.415063 0.885771 Li\n0.392372 0.784327 0.793992 Li\n0.001176 0.002967 0.990877 Mn\n0.200479 0.400649 0.401327 Mn\n0.799568 0.598593 0.604288 Co\n0.599620 0.199382 0.200979 Co\n0.747434 0.494814 0.738356 O\n0.636077 0.272072 0.057163 O\n0.238404 0.476217 0.253548 O\n0.837420 0.673797 0.448568 O\n0.430488 0.859674 0.644434 O\n0.054615 0.109624 0.865360 O\n0.967458 0.935767 0.150310 O\n0.561580 0.123552 0.349481 O\n0.159310 0.318724 0.543187 O\n0.366269 0.733795 0.958936 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.3294059425003235,
"density_atomic": 0.1214408748206375,
"volume": 164.68919570563918,
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 8
},
{
"id": "jvasp-111759",
"created_at": "2022-09-04T14:38:40.859371Z",
"updated_at": "2022-09-04T14:38:40.859396Z",
"structure_string": "Y6 S2 O2 F10\n1.0\n3.668947 0.000000 0.000000\n0.000000 8.129749 4.596556\n0.000000 -0.004691 9.394382\nY S O F\n6 2 2 10\ndirect\n0.000000 0.584440 0.133004 Y\n0.000000 0.131974 0.270400 Y\n0.000000 0.298470 0.585251 Y\n0.500000 0.403438 0.896187 Y\n0.500000 0.877311 0.715378 Y\n0.500000 0.704916 0.402890 Y\n0.000000 0.670873 0.667653 S\n0.500000 0.326946 0.337962 S\n0.000000 0.383802 0.051655 O\n0.000000 0.563781 0.387363 O\n0.500000 0.622745 0.952658 F\n0.000000 0.843786 0.881001 F\n0.000000 0.887367 0.272913 F\n0.000000 0.272146 0.839275 F\n0.500000 0.143110 0.116805 F\n0.500000 0.120417 0.717448 F\n0.500000 0.731529 0.147829 F\n0.000000 0.047006 0.566047 F\n0.500000 0.430552 0.626181 F\n0.500000 0.955391 0.432101 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07135437535850644,
"volume": 280.29115102632204,
"volume_molar": 8.43976382631465,
"formula_full": "Y6 S2 O2 F10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 6
},
{
"id": "jvasp-117123",
"created_at": "2022-09-04T14:38:48.222838Z",
"updated_at": "2022-09-04T14:38:48.222866Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.880388 0.033331 -0.661065\n-1.873085 5.242385 -1.364040\n0.034026 0.002561 6.385034\nLi Mn Co O\n6 2 2 10\ndirect\n0.813042 0.597976 0.106981 Li\n0.605900 0.202978 0.696884 Li\n0.000000 -0.000000 0.500000 Li\n0.186961 0.402025 0.893018 Li\n0.394102 0.797023 0.303115 Li\n0.000001 0.500000 0.500000 Li\n0.599187 0.699234 0.699174 Mn\n0.400815 0.300767 0.300826 Mn\n0.800221 0.100693 0.101086 Co\n0.199782 0.899307 0.898913 Co\n0.103811 0.423525 0.196982 O\n0.896191 0.576475 0.803017 O\n0.684736 0.152446 0.378261 O\n0.100313 0.968480 0.189891 O\n0.324589 0.362859 0.592676 O\n0.499608 0.767791 0.986199 O\n0.675414 0.637142 0.407324 O\n0.500395 0.232209 0.013800 O\n0.899689 0.031521 0.810108 O\n0.315267 0.847554 0.621738 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.35037182296604,
"density_atomic": 0.1220289727950379,
"volume": 163.89550400946476,
"volume_molar": 4.935008975380705,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.395280564137931,
"spacegroup": 2
},
{
"id": "jvasp-111930",
"created_at": "2022-09-04T14:38:44.737743Z",
"updated_at": "2022-09-04T14:38:44.737765Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.8624877300326284,
"density_atomic": 0.08226606025715122,
"volume": 243.11362349774663,
"volume_molar": 7.320322306885369,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
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},
{
"id": "jvasp-113238",
"created_at": "2022-09-04T14:38:44.692227Z",
"updated_at": "2022-09-04T14:38:44.692244Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n5.053421 -0.124686 -0.223730\n-1.726938 5.341254 0.396744\n-0.151829 0.353622 8.079555\nLi V O F\n6 2 2 10\ndirect\n0.059079 0.919020 0.652684 Li\n0.559082 0.419017 0.152687 Li\n-0.010258 0.389059 0.688208 Li\n0.489748 0.889060 0.188208 Li\n0.484986 0.745627 0.826939 Li\n-0.015013 0.245631 0.326939 Li\n0.522822 0.567041 0.499619 V\n0.022820 0.067037 -0.000381 V\n0.217409 0.072324 0.172574 O\n0.717400 0.572322 0.672575 O\n0.707380 0.751150 0.041950 F\n0.802413 0.054285 0.773581 F\n0.302414 0.554286 0.273579 F\n0.771066 0.214631 0.090579 F\n0.271055 0.714634 0.590577 F\n0.220921 0.905740 0.877110 F\n0.720922 0.405738 0.377112 F\n0.729785 0.896321 0.392547 F\n0.229785 0.396327 0.892545 F\n0.207378 0.251155 0.541951 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.815227951738545,
"density_atomic": 0.09276689572508745,
"volume": 215.59414965516942,
"volume_molar": 6.491691581279679,
"formula_full": "Li6 V2 O2 F10",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
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}
]
}