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"results": [
{
"id": "jvasp-55419",
"created_at": "2022-09-04T14:38:30.154526Z",
"updated_at": "2022-09-04T14:38:30.154550Z",
"structure_string": "Er4 Mn4 O14\n1.0\n6.058108 -0.000000 3.497651\n2.019370 5.711639 3.497651\n0.000000 0.000000 6.995301\nEr Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.500001 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.000001 Mn\n0.670337 0.670338 0.079663 O\n0.079663 0.079663 0.670337 O\n0.670337 0.079663 0.079663 O\n0.329662 0.920338 0.920336 O\n0.375000 0.375001 0.375000 O\n0.670337 0.079663 0.670336 O\n0.079663 0.670338 0.079663 O\n0.329662 0.920338 0.329663 O\n0.329662 0.329663 0.920336 O\n0.920336 0.920338 0.329663 O\n0.920336 0.329663 0.920336 O\n0.079663 0.670338 0.670337 O\n0.624999 0.625000 0.625000 O\n0.920336 0.329663 0.329663 O\n",
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{
"id": "jvasp-42991",
"created_at": "2022-09-04T14:38:10.146805Z",
"updated_at": "2022-09-04T14:38:10.146833Z",
"structure_string": "Li4 Mn4 Cu2 O12\n1.0\n5.069466 -0.054229 -0.000000\n-2.594473 4.355585 0.000000\n0.000000 0.000000 10.119260\nLi Mn Cu O\n4 4 2 12\ndirect\n0.177006 0.677006 0.750000 Li\n0.322996 0.822996 0.250000 Li\n0.677006 0.177005 0.750000 Li\n0.822996 0.322995 0.250000 Li\n0.163544 0.836458 0.500000 Mn\n0.336457 0.663544 0.000000 Mn\n0.663544 0.336456 0.000000 Mn\n0.836458 0.163543 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500001 0.500000 0.500000 Cu\n0.506229 0.131558 0.392711 O\n0.840101 0.840100 0.405131 O\n0.368444 0.993772 0.892711 O\n0.659902 0.659901 0.905131 O\n0.340100 0.340100 0.094869 O\n0.006229 0.631558 0.107289 O\n0.493773 0.868443 0.607289 O\n0.131558 0.506229 0.392711 O\n0.993773 0.368442 0.892711 O\n0.868443 0.493772 0.607289 O\n0.159901 0.159901 0.594869 O\n0.631558 0.006228 0.107289 O\n",
"nsites": 22,
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],
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"density_atomic": 0.0990926340670987,
"volume": 222.0144837920356,
"volume_molar": 6.077283964338077,
"formula_full": "Li4 Mn4 Cu2 O12",
"formula_reduced": "Li2Mn2CuO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
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{
"id": "jvasp-30753",
"created_at": "2022-09-04T14:38:10.168107Z",
"updated_at": "2022-09-04T14:38:10.168123Z",
"structure_string": "Cr6 O16\n1.0\n5.629599 -0.000000 -0.000000\n-2.814799 4.875375 0.000000\n0.000000 0.000000 8.867096\nCr O\n6 16\ndirect\n0.665863 0.832933 0.250072 Cr\n0.832933 0.167069 0.750072 Cr\n0.167069 0.334139 0.250072 Cr\n0.832931 0.665863 0.750072 Cr\n0.334139 0.167069 0.750072 Cr\n0.167070 0.832933 0.250072 Cr\n0.970342 0.485172 0.856712 O\n0.333333 0.666667 0.131728 O\n0.000000 0.000000 0.867672 O\n0.000000 0.000000 0.367671 O\n0.514828 0.029657 0.856712 O\n0.485173 0.970345 0.356711 O\n0.029657 0.514828 0.356711 O\n0.304898 0.152448 0.145132 O\n0.152449 0.847554 0.645131 O\n0.485172 0.514828 0.356711 O\n0.847552 0.695103 0.145132 O\n0.152448 0.304899 0.645131 O\n0.695103 0.847554 0.645131 O\n0.847553 0.152448 0.145132 O\n0.514828 0.485172 0.856712 O\n0.666667 0.333334 0.631728 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Cr-O",
"density": 3.8752997761640016,
"density_atomic": 0.09039736753034311,
"volume": 243.36991884874743,
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"formula_full": "Cr6 O16",
"formula_reduced": "Cr3O8",
"formula_anonymous": "A3B8",
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"spacegroup": 186
},
{
"id": "jvasp-55412",
"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Ca-Mn-O-Zn",
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"density_atomic": 0.08541873668365413,
"volume": 257.554733939421,
"volume_molar": 7.050140278125194,
"formula_full": "Ca6 Mn2 Zn2 O12",
"formula_reduced": "Ca3MnZnO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-19033",
"created_at": "2022-09-04T14:38:10.239449Z",
"updated_at": "2022-09-04T14:38:10.239473Z",
"structure_string": "Sn2 P14 Au6\n1.0\n0.000000 6.388321 -0.007486\n11.143644 0.000000 0.000000\n0.000000 -2.096028 -6.180800\nSn P Au\n2 14 6\ndirect\n0.688874 0.250000 0.961133 Sn\n0.311125 0.750000 0.038867 Sn\n0.719523 0.592529 0.804452 P\n0.280476 0.092529 0.195548 P\n0.834676 0.578390 0.166168 P\n0.165324 0.078390 0.833833 P\n0.165324 0.421610 0.833833 P\n0.719523 0.907470 0.804452 P\n0.834676 0.921610 0.166168 P\n0.201180 0.911496 0.290333 P\n0.798820 0.411496 0.709668 P\n0.798820 0.088504 0.709668 P\n0.201180 0.588503 0.290333 P\n0.736505 0.750000 0.286283 P\n0.263494 0.250000 0.713718 P\n0.280476 0.407470 0.195548 P\n0.069194 0.250000 0.317388 Au\n0.315586 0.599211 0.686215 Au\n0.684414 0.099211 0.313786 Au\n0.684414 0.400789 0.313786 Au\n0.315586 0.900788 0.686215 Au\n0.930806 0.750000 0.682613 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Au-P-Sn",
"density": 6.989701788113623,
"density_atomic": 0.04997945093200311,
"volume": 440.18090614742715,
"volume_molar": 12.049233530382525,
"formula_full": "Sn2 P14 Au6",
"formula_reduced": "SnP7Au3",
"formula_anonymous": "AB3C7",
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"spacegroup": 11
},
{
"id": "jvasp-49245",
"created_at": "2022-09-04T14:38:10.345031Z",
"updated_at": "2022-09-04T14:38:10.345068Z",
"structure_string": "Ca4 Sb4 O14\n1.0\n6.400051 -0.000000 3.693795\n2.227269 6.082871 3.532345\n0.007567 0.003187 7.378309\nCa Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000001 Ca\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.594542 0.675472 0.135444 O\n0.405458 0.324528 0.864557 O\n0.905458 0.364557 0.824528 O\n0.328796 0.320583 0.442995 O\n0.250000 0.900704 0.599297 O\n0.592374 0.057006 0.179418 O\n0.828796 0.942994 0.820584 O\n0.907626 0.320583 0.442995 O\n0.671204 0.679417 0.557007 O\n0.407626 0.942994 0.820583 O\n0.171204 0.057006 0.179417 O\n0.092374 0.679417 0.557006 O\n0.750000 0.099296 0.400704 O\n0.094542 0.635443 0.175473 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"density": 5.0409935338152545,
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"volume": 287.0267693314821,
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"formula_full": "Ca4 Sb4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 74
},
{
"id": "jvasp-31900",
"created_at": "2022-09-04T14:38:29.945567Z",
"updated_at": "2022-09-04T14:38:29.945600Z",
"structure_string": "Nb2 Te8 I12\n1.0\n7.547478 0.188301 -2.340290\n-2.736860 9.788761 -4.120818\n-0.135647 -0.147704 12.125172\nNb Te I\n2 8 12\ndirect\n0.489243 0.346909 0.458421 Nb\n0.510757 0.653092 0.541579 Nb\n0.569814 0.855424 0.803756 Te\n0.737962 0.519222 0.420158 Te\n0.262038 0.480778 0.579841 Te\n0.519221 0.210280 0.627379 Te\n0.794002 0.556175 0.665548 Te\n0.480779 0.789721 0.372620 Te\n0.430186 0.144576 0.196244 Te\n0.205997 0.443826 0.334451 Te\n0.141107 0.183414 0.016674 I\n0.244006 0.829710 0.552059 I\n0.841368 0.352716 0.858009 I\n0.858893 0.816586 0.983326 I\n0.279324 0.270173 0.760276 I\n0.808443 0.911732 0.648651 I\n0.692934 0.225124 0.107540 I\n0.191557 0.088269 0.351349 I\n0.158632 0.647285 0.141991 I\n0.307066 0.774876 0.892459 I\n0.720676 0.729827 0.239724 I\n0.755994 0.170290 0.447941 I\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "I-Nb-Te",
"density": 5.07250667591455,
"density_atomic": 0.0246217239683544,
"volume": 893.5198862710009,
"volume_molar": 24.458647849923455,
"formula_full": "Nb2 Te8 I12",
"formula_reduced": "Nb(Te2I3)2",
"formula_anonymous": "AB4C6",
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"spacegroup": 2
},
{
"id": "jvasp-45257",
"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.940646693866062,
"density_atomic": 0.06899858919388153,
"volume": 318.84709900634977,
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"formula_full": "Sr6 Cd2 Pt2 O12",
"formula_reduced": "Sr3CdPtO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
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{
"id": "jvasp-55135",
"created_at": "2022-09-04T14:38:29.830938Z",
"updated_at": "2022-09-04T14:38:29.830967Z",
"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n3.907790 0.000043 -0.000255\n-0.000037 7.779363 -0.000072\n-1.953332 -3.889461 11.209787\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.237142 0.237113 0.474225 K\n0.762858 0.762886 0.525775 K\n-0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.607938 0.353797 0.215841 Nb\n0.607932 0.862045 0.215841 Nb\n0.392062 0.646203 0.784159 Nb\n0.392067 0.137955 0.784159 Nb\n0.594725 0.594705 0.189410 O\n0.084626 0.332240 0.169218 O\n0.915380 0.163027 0.830782 O\n0.312382 0.593744 0.624825 O\n0.405275 0.405295 0.810590 O\n0.422331 0.922350 0.844699 O\n0.915374 0.667760 0.830782 O\n0.084619 0.836972 0.169218 O\n0.687618 0.406256 0.375175 O\n0.577669 0.077650 0.155301 O\n0.312392 0.031080 0.624825 O\n0.687607 0.968919 0.375175 O\n0.500000 0.276842 0.000000 F\n0.499999 0.723157 -0.000000 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.166536626395841,
"density_atomic": 0.0645589411910334,
"volume": 340.7738663944442,
"volume_molar": 9.32812813980353,
"formula_full": "K2 Sr2 Nb4 O12 F2",
"formula_reduced": "KSrNb2O6F",
"formula_anonymous": "ABCD2E6",
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"spacegroup": 71
},
{
"id": "jvasp-44733",
"created_at": "2022-09-04T14:38:10.409339Z",
"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.128566399662972,
"density_atomic": 0.10103300660586069,
"volume": 217.75062169360237,
"volume_molar": 5.960567701892651,
"formula_full": "Li4 V4 Co2 O12",
"formula_reduced": "Li2V2CoO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-47618",
"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.838538583356722,
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"volume": 205.43514760911395,
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"formula_full": "Mg10 Fe1 O11",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
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"spacegroup": 2
},
{
"id": "jvasp-44375",
"created_at": "2022-09-04T14:38:10.556725Z",
"updated_at": "2022-09-04T14:38:10.556760Z",
"structure_string": "Li4 Ni4 Sb2 O12\n1.0\n5.184858 0.050727 -0.000000\n-2.561721 4.508094 -0.000000\n0.000000 0.000000 9.871310\nLi Ni Sb O\n4 4 2 12\ndirect\n0.136231 0.636230 0.750000 Li\n0.363769 0.863769 0.250000 Li\n0.636231 0.136231 0.750000 Li\n0.863770 0.363770 0.250000 Li\n0.164834 0.835165 0.500000 Ni\n0.335166 0.664834 0.000000 Ni\n0.664835 0.335166 0.000000 Ni\n0.835166 0.164835 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.525681 0.180666 0.389118 O\n0.834876 0.834875 0.400467 O\n0.319334 0.974318 0.889118 O\n0.665125 0.665124 0.900467 O\n0.334876 0.334876 0.099532 O\n0.025681 0.680665 0.110882 O\n0.474319 0.819334 0.610882 O\n0.180666 0.525681 0.389118 O\n0.974320 0.319335 0.889118 O\n0.819335 0.474319 0.610882 O\n0.165125 0.165124 0.599533 O\n0.680666 0.025681 0.110882 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb",
"density": 4.9960117805323865,
"density_atomic": 0.09482225011408843,
"volume": 232.01305572827047,
"volume_molar": 6.350978544333496,
"formula_full": "Li4 Ni4 Sb2 O12",
"formula_reduced": "Li2Ni2SbO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.0163410818181813,
"spacegroup": 64
}
]
}