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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4117",
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"results": [
{
"id": "jvasp-104017",
"created_at": "2022-09-04T14:37:16.012368Z",
"updated_at": "2022-09-04T14:37:16.012386Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973777 -0.075285 -0.191299\n-0.907342 4.236377 -0.083682\n-0.186372 0.042976 12.961316\nH Pb C O\n12 1 8 4\ndirect\n0.498668 0.236453 0.542486 H\n0.062634 0.143524 0.574849 H\n0.033088 0.161987 0.160957 H\n0.604612 0.093873 0.198632 H\n0.408442 0.717720 0.450868 H\n0.260902 0.194501 0.351189 H\n0.178744 0.684750 0.259778 H\n0.752395 0.617107 0.298290 H\n0.950532 0.667888 0.074594 H\n0.514580 0.575240 0.107022 H\n-0.020076 0.649448 0.488509 H\n0.834514 0.126741 0.389674 H\n0.006533 0.905760 0.824752 Pb\n0.385573 0.542420 0.657712 C\n0.279737 0.340263 0.559847 C\n0.183287 0.529374 0.467629 C\n0.057710 0.316138 0.371419 C\n0.955519 0.495403 0.278048 C\n0.829810 0.282148 0.181851 C\n0.733365 0.471265 0.089633 C\n0.627204 0.269076 0.991786 C\n0.234098 0.452420 0.741150 O\n0.615710 0.798404 0.655784 O\n0.778331 0.359028 0.908287 O\n0.397079 0.013107 -0.006219 O\n",
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],
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"volume": 217.18036474882564,
"volume_molar": 5.231562907302281,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.5312781928,
"spacegroup": 2
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{
"id": "jvasp-104016",
"created_at": "2022-09-04T14:36:59.112224Z",
"updated_at": "2022-09-04T14:36:59.112240Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973967 -0.064699 -0.191753\n-0.919159 4.233797 -0.089296\n-0.186036 0.059752 12.961570\nH Pb C O\n12 1 8 4\ndirect\n0.492284 0.231820 0.543036 H\n0.056319 0.139378 0.575433 H\n0.027195 0.157686 0.161534 H\n0.598678 0.089511 0.199154 H\n0.402528 0.713297 0.451408 H\n0.254662 0.190097 0.351757 H\n0.172713 0.680450 0.260357 H\n0.746294 0.612761 0.298806 H\n0.944668 0.663564 0.075152 H\n0.508643 0.570821 0.107498 H\n0.974049 0.645310 0.489054 H\n0.828275 0.122506 0.390229 H\n0.000634 0.901373 0.825279 Pb\n0.379820 0.538101 0.658254 C\n0.273583 0.335934 0.560404 C\n0.177276 0.525078 0.468179 C\n0.051553 0.311825 0.371979 C\n0.949460 0.491091 0.278597 C\n0.823868 0.277817 0.182393 C\n0.727498 0.466894 0.090156 C\n0.621571 0.264680 0.992306 C\n0.228780 0.448111 0.741760 O\n0.609942 0.794077 0.656258 O\n0.772936 0.354628 0.908852 O\n0.391425 0.008706 -0.005742 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"O"
],
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"density": 2.90060292206495,
"density_atomic": 0.11510826267464452,
"volume": 217.18684149254278,
"volume_molar": 5.231718922751605,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.5312785928,
"spacegroup": 2
},
{
"id": "jvasp-119317",
"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,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.9003694417527184,
"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-93208",
"created_at": "2022-09-04T14:36:21.646840Z",
"updated_at": "2022-09-04T14:36:21.646860Z",
"structure_string": "Mg6 Ti1 Nb1\n1.0\n6.337411 0.299572 0.000000\n-2.909268 5.039000 0.000000\n0.000000 0.000000 5.001942\nMg Ti Nb\n6 1 1\ndirect\n0.650596 0.324971 0.250000 Mg\n0.650596 0.825624 0.250000 Mg\n0.332709 0.163424 0.750000 Mg\n0.332709 0.669287 0.750000 Mg\n0.863687 0.181843 0.750000 Mg\n0.862026 0.681013 0.750000 Mg\n0.155940 0.327970 0.250000 Ti\n0.151735 0.825867 0.250000 Nb\n",
"nsites": 8,
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"elements": [
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"Ti",
"Nb"
],
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"density": 2.9002924533464696,
"density_atomic": 0.048753003276525333,
"volume": 164.09245507654737,
"volume_molar": 12.352348276561811,
"formula_full": "Mg6 Ti1 Nb1",
"formula_reduced": "Mg6TiNb",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-87325",
"created_at": "2022-09-04T14:35:48.969859Z",
"updated_at": "2022-09-04T14:35:48.969880Z",
"structure_string": "Ca4 Cr2 O16\n1.0\n4.113227 3.811738 -0.647808\n-4.113227 3.811738 0.647808\n-0.243816 0.000000 9.538470\nCa Cr O\n4 2 16\ndirect\n0.563484 0.948862 0.459329 Ca\n0.563482 0.948864 0.959329 Ca\n0.051139 0.436517 0.459329 Ca\n0.051136 0.436518 0.959329 Ca\n0.165773 0.834227 0.157687 Cr\n0.165774 0.834227 0.657687 Cr\n0.630935 0.544923 0.885454 O\n0.630938 0.544920 0.385454 O\n0.455078 0.369065 0.885454 O\n0.455080 0.369063 0.385454 O\n0.795186 0.204814 0.643061 O\n0.795184 0.204816 0.143060 O\n0.348741 0.651259 0.612570 O\n0.187004 0.812997 0.334944 O\n0.187003 0.812998 0.834943 O\n0.833323 0.166678 0.286149 O\n0.894774 0.744833 0.586886 O\n0.894772 0.744834 0.086887 O\n0.255167 0.105226 0.586886 O\n0.255166 0.105229 0.086887 O\n0.348741 0.651260 0.112569 O\n0.833321 0.166679 0.786149 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 2.900252925089758,
"density_atomic": 0.07385163903903998,
"volume": 297.8945394613409,
"volume_molar": 8.154376583052589,
"formula_full": "Ca4 Cr2 O16",
"formula_reduced": "Ca2CrO8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 2.3810187490909085,
"spacegroup": 8
},
{
"id": "jvasp-101977",
"created_at": "2022-09-04T14:37:51.074103Z",
"updated_at": "2022-09-04T14:37:51.074120Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.977387 -0.073103 -0.193621\n-0.907975 4.232406 -0.080124\n-0.199501 0.042410 12.963957\nH Pb C O\n12 1 8 4\ndirect\n0.492461 0.221651 0.544822 H\n0.056109 0.129802 0.577075 H\n0.028759 0.148230 0.163149 H\n0.599813 0.080143 0.200528 H\n0.403367 0.705009 0.453029 H\n0.256245 0.180788 0.353365 H\n0.173917 0.672430 0.261871 H\n0.747195 0.604318 0.300194 H\n0.947298 0.655253 0.076474 H\n0.510986 0.563634 0.108758 H\n0.974394 0.636731 0.490386 H\n0.829489 0.112573 0.391663 H\n0.001636 0.892598 0.826785 Pb\n0.380417 0.528910 0.659790 C\n0.273819 0.326969 0.562037 C\n0.177921 0.515795 0.469693 C\n0.052775 0.303018 0.373485 C\n0.950604 0.482030 0.280062 C\n0.825331 0.269273 0.183857 C\n0.729510 0.458177 0.091523 C\n0.622712 0.256295 0.993769 C\n0.229462 0.439423 0.743080 O\n0.611096 0.784032 0.657892 O\n0.773438 0.345824 0.910446 O\n0.392057 0.001160 -0.004308 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.9000267155858284,
"density_atomic": 0.1150853963504576,
"volume": 217.22999435888545,
"volume_molar": 5.232758413292856,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.5315569928,
"spacegroup": 2
},
{
"id": "jvasp-44224",
"created_at": "2022-09-04T14:38:08.066788Z",
"updated_at": "2022-09-04T14:38:08.066810Z",
"structure_string": "Cr4 O12\n1.0\n5.101324 0.000000 0.000000\n0.000000 5.654633 0.000000\n0.000000 0.000000 7.940245\nCr O\n4 12\ndirect\n0.561032 0.262295 0.311287 Cr\n0.061032 0.237705 0.811288 Cr\n0.938967 0.762295 0.311287 Cr\n0.438967 0.737705 0.811288 Cr\n0.879894 0.202454 0.649961 O\n0.311101 0.028451 0.811287 O\n0.379895 0.297546 0.472614 O\n0.879894 0.202453 0.972614 O\n0.811101 0.471548 0.311287 O\n0.379895 0.297546 0.149960 O\n0.620105 0.702453 0.649961 O\n0.188899 0.528451 0.811287 O\n0.120105 0.797546 0.472614 O\n0.620105 0.702453 0.972614 O\n0.688898 0.971548 0.311287 O\n0.120105 0.797546 0.149960 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-O",
"density": 2.899766973568378,
"density_atomic": 0.0698552013147259,
"volume": 229.0452206688738,
"volume_molar": 8.620890995457621,
"formula_full": "Cr4 O12",
"formula_reduced": "CrO3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.5788144750000006,
"spacegroup": 62
},
{
"id": "jvasp-112170",
"created_at": "2022-09-04T14:38:45.004118Z",
"updated_at": "2022-09-04T14:38:45.004146Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.737377 -0.074381 -0.218617\n-0.785671 4.245236 -0.288727\n0.121196 -0.001381 8.778504\nCd H C O\n1 6 5 4\ndirect\n0.110468 0.466000 0.758519 Cd\n0.647119 0.719978 0.432276 H\n0.196448 0.715151 0.370139 H\n0.868064 0.209487 0.296904 H\n0.795293 0.662951 0.159041 H\n0.415293 0.218385 0.234957 H\n0.348451 0.668827 0.101753 H\n0.422157 0.069244 0.546385 C\n0.460476 0.875004 0.400944 C\n0.598314 0.060158 0.265547 C\n0.615260 0.825636 0.129173 C\n0.752803 0.950394 0.981201 C\n0.181180 0.959375 0.638275 O\n0.620149 0.345459 0.575060 O\n0.959189 0.220543 0.981513 O\n0.667860 0.760068 0.859304 O\n",
"nsites": 16,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.8995926177352103,
"density_atomic": 0.11520695141856302,
"volume": 138.88050853693503,
"volume_molar": 5.227237320186278,
"formula_full": "Cd1 H6 C5 O4",
"formula_reduced": "CdH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.121607109375,
"spacegroup": 1
},
{
"id": "jvasp-68506",
"created_at": "2022-09-04T14:36:17.325681Z",
"updated_at": "2022-09-04T14:36:17.325699Z",
"structure_string": "Ti1 Be2 Cl1\n1.0\n2.923007 0.000000 -0.000000\n0.000000 2.923007 0.000000\n-0.000000 0.000000 6.793654\nTi Be Cl\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Ti\n0.000000 0.000000 0.733910 Be\n0.000000 0.000000 0.266090 Be\n0.500001 0.500001 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"volume": 58.04477543680789,
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"formula_full": "Ti1 Be2 Cl1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-50800",
"created_at": "2022-09-04T14:37:01.068207Z",
"updated_at": "2022-09-04T14:37:01.068231Z",
"structure_string": "Li12 Cu4 S8\n1.0\n5.301556 -0.000000 0.000000\n-0.000000 5.302025 0.000000\n0.000000 0.000000 12.103344\nLi Cu S\n12 4 8\ndirect\n0.000000 0.750001 0.749901 Li\n0.250106 0.999488 0.427019 Li\n0.249894 0.999488 0.927019 Li\n0.249894 0.499487 0.072981 Li\n0.500000 0.750001 0.249902 Li\n0.500000 0.250000 0.750098 Li\n0.250106 0.499487 0.572980 Li\n0.750106 0.000513 0.072981 Li\n0.749895 0.000513 0.572980 Li\n0.749895 0.500513 0.427019 Li\n0.000000 0.250000 0.250098 Li\n0.750106 0.500513 0.927019 Li\n0.500000 0.250000 0.250049 Cu\n0.500000 0.750001 0.749950 Cu\n0.000000 0.750001 0.249950 Cu\n0.000000 0.250000 0.750049 Cu\n0.250030 0.500079 0.373135 S\n0.749970 0.999922 0.373135 S\n0.749970 0.499922 0.626865 S\n0.750031 0.999922 0.873135 S\n0.750031 0.499922 0.126865 S\n0.249970 0.000079 0.126865 S\n0.249970 0.500079 0.873135 S\n0.250030 0.000079 0.626865 S\n",
"nsites": 24,
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"elements": [
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"Cu",
"S"
],
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"density": 2.899226306135925,
"density_atomic": 0.07054410703107376,
"volume": 340.21268409320584,
"volume_molar": 8.536702799777911,
"formula_full": "Li12 Cu4 S8",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8216084083333335,
"spacegroup": 137
},
{
"id": "jvasp-48616",
"created_at": "2022-09-04T14:37:06.225035Z",
"updated_at": "2022-09-04T14:37:06.225059Z",
"structure_string": "Li6 Mn2 O4 F2\n1.0\n5.316865 0.070271 -0.007714\n0.630224 5.338915 -0.071864\n0.413627 2.506433 5.089652\nLi Mn O F\n6 2 4 2\ndirect\n0.888835 0.226605 0.388693 Li\n0.840463 0.823349 0.988083 Li\n0.589036 0.956884 0.310175 Li\n0.410963 0.043116 0.689826 Li\n0.159536 0.176651 0.011918 Li\n0.111164 0.773394 0.611308 Li\n0.648747 0.514417 0.703863 Mn\n0.351252 0.485583 0.296139 Mn\n0.747572 0.881647 0.649084 O\n0.701630 0.582453 0.311950 O\n0.298369 0.417547 0.688052 O\n0.252427 0.118353 0.350917 O\n0.801797 0.170521 0.042233 F\n0.198202 0.829479 0.957768 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.89904301046899,
"density_atomic": 0.09641117428333293,
"volume": 145.21138347362967,
"volume_molar": 6.246309937375254,
"formula_full": "Li6 Mn2 O4 F2",
"formula_reduced": "Li3MnO2F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.4944706462684727,
"spacegroup": 2
},
{
"id": "jvasp-45849",
"created_at": "2022-09-04T14:37:59.646853Z",
"updated_at": "2022-09-04T14:37:59.646884Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.904721 -0.089804 -0.084495\n-2.530134 4.382320 0.168992\n-0.147802 0.256001 8.674891\nLi Co P O\n2 2 2 8\ndirect\n-0.119425 0.949847 0.686228 Li\n0.119426 0.069275 0.186228 Li\n0.409193 0.691836 0.355017 Co\n0.590809 0.282645 0.855017 Co\n0.276754 0.639424 0.723989 P\n0.723247 0.362671 0.223990 P\n-0.054473 0.608983 0.724785 O\n0.452937 0.786228 0.568197 O\n0.510491 0.862562 0.843667 O\n0.228460 0.313234 0.758565 O\n0.489511 0.352073 0.343667 O\n0.547064 0.333292 0.068197 O\n0.771542 0.084775 0.258565 O\n0.054475 0.663457 0.224785 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.8987827036954004,
"density_atomic": 0.07597234554783416,
"volume": 184.27758020430258,
"volume_molar": 7.926753763589284,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.432304342857143,
"spacegroup": 9
}
]
}