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{
"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",
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{
"id": "jvasp-25777",
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"updated_at": "2022-09-04T14:38:14.088363Z",
"structure_string": "Y4 Si2 C2 O14\n1.0\n6.500488 -0.004220 0.011294\n-0.311998 6.610234 -0.004002\n-2.969164 -0.785802 5.925357\nY Si C O\n4 2 2 14\ndirect\n0.256512 0.668500 0.188368 Y\n0.251117 0.914203 0.701464 Y\n0.743488 0.331499 0.811632 Y\n0.748884 0.085796 0.298536 Y\n0.262921 0.158601 0.241201 Si\n0.737080 0.841399 0.758800 Si\n0.804903 0.588866 0.267009 C\n0.195098 0.411134 0.732991 C\n0.873447 0.666753 0.907971 O\n0.733905 0.402263 0.165465 O\n0.887575 0.967154 0.658804 O\n0.126553 0.333247 0.092029 O\n0.331875 0.983769 0.087716 O\n0.977368 0.353539 0.621627 O\n0.266095 0.597737 0.834535 O\n0.478694 0.751146 0.561448 O\n0.022633 0.646460 0.378373 O\n0.656017 0.715838 0.250401 O\n0.343984 0.284162 0.749600 O\n0.112425 0.032845 0.341197 O\n0.668125 0.016231 0.912285 O\n0.521307 0.248853 0.438552 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.299862142978851,
"density_atomic": 0.08633977912590456,
"volume": 254.8072304877988,
"volume_molar": 6.9749318575603985,
"formula_full": "Y4 Si2 C2 O14",
"formula_reduced": "Y2SiCO7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "jvasp-58960",
"created_at": "2022-09-04T14:38:17.971465Z",
"updated_at": "2022-09-04T14:38:17.971491Z",
"structure_string": "Hg2 Au4 F16\n1.0\n5.768360 -0.000000 0.000000\n0.000000 5.768360 0.000000\n-0.000000 0.000000 10.537890\nHg Au F\n2 4 16\ndirect\n0.000000 0.000000 0.750000 Hg\n0.000000 0.000000 0.250000 Hg\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.317234 0.161437 0.370487 F\n0.682766 0.838563 0.370487 F\n0.161437 0.317234 0.129513 F\n0.161437 0.682766 0.370487 F\n0.838563 0.317234 0.370487 F\n0.682766 0.161437 0.129513 F\n0.317234 0.838563 0.129513 F\n0.161437 0.682766 0.629513 F\n0.317234 0.838563 0.870487 F\n0.161437 0.317234 0.870487 F\n0.838563 0.317234 0.629513 F\n0.838563 0.682766 0.870487 F\n0.317234 0.161437 0.629513 F\n0.682766 0.838563 0.629513 F\n0.838563 0.682766 0.129513 F\n0.682766 0.161437 0.870487 F\n",
"nsites": 22,
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"elements": [
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"density": 7.070604744197258,
"density_atomic": 0.0627428593502435,
"volume": 350.637510432725,
"volume_molar": 9.598129288917448,
"formula_full": "Hg2 Au4 F16",
"formula_reduced": "Hg(AuF4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 124
},
{
"id": "jvasp-45901",
"created_at": "2022-09-04T14:38:07.287382Z",
"updated_at": "2022-09-04T14:38:07.287414Z",
"structure_string": "Li4 Co4 Sn2 O12\n1.0\n5.142150 -0.012633 -0.000000\n2.547113 4.426697 -0.000000\n-0.000000 -0.000000 9.829995\nLi Co Sn O\n4 4 2 12\ndirect\n0.500000 0.170643 0.750000 Li\n0.499999 0.329357 0.250000 Li\n0.499999 0.670644 0.750000 Li\n0.499999 0.829358 0.250000 Li\n0.328153 0.335923 0.000000 Co\n0.328152 0.835923 0.500000 Co\n0.671847 0.164078 0.500000 Co\n0.671846 0.664078 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.640650 0.354381 0.893955 O\n0.640650 0.004969 0.106045 O\n0.359349 0.645620 0.106045 O\n0.359349 0.495032 0.606046 O\n0.359349 0.145620 0.393955 O\n-0.000000 0.146283 0.602549 O\n0.359348 0.995034 0.893955 O\n-0.000001 0.646284 0.897452 O\n-0.000000 0.353717 0.102548 O\n0.640650 0.504968 0.393955 O\n-0.000001 0.853718 0.397452 O\n0.640650 0.854381 0.606046 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09818188280251332,
"volume": 224.07392659449826,
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"formula_full": "Li4 Co4 Sn2 O12",
"formula_reduced": "Li2Co2SnO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-22948",
"created_at": "2022-09-04T14:38:19.178790Z",
"updated_at": "2022-09-04T14:38:19.178816Z",
"structure_string": "Yb2 Ga14 Au6\n1.0\n7.197922 -0.038178 4.529609\n2.482326 6.756448 4.529609\n-0.055009 -0.038178 8.504376\nYb Ga Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.426921 0.646242 0.828584 Ga\n0.171417 0.573079 0.353758 Ga\n0.328584 0.146242 0.926921 Ga\n0.146242 0.926921 0.328584 Ga\n0.750000 0.750000 0.750001 Ga\n0.250000 0.250000 0.250000 Ga\n0.926921 0.328583 0.146243 Ga\n0.573079 0.353758 0.171417 Ga\n0.073080 0.671416 0.853758 Ga\n0.853758 0.073079 0.671417 Ga\n0.671417 0.853758 0.073080 Ga\n0.828584 0.426920 0.646243 Ga\n0.646242 0.828583 0.426921 Ga\n0.353758 0.171416 0.573080 Ga\n0.750000 0.067044 0.432956 Au\n0.067045 0.432955 0.750001 Au\n0.567045 0.250000 0.932956 Au\n0.250000 0.932955 0.567045 Au\n0.932956 0.567044 0.250000 Au\n0.432956 0.750000 0.067045 Au\n",
"nsites": 22,
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"elements": [
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"Ga",
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],
"chemical_system": "Au-Ga-Yb",
"density": 9.973535179539281,
"density_atomic": 0.05277012676753139,
"volume": 416.9025421696778,
"volume_molar": 11.412026327943797,
"formula_full": "Yb2 Ga14 Au6",
"formula_reduced": "YbGa7Au3",
"formula_anonymous": "AB3C7",
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"spacegroup": 167
},
{
"id": "jvasp-19039",
"created_at": "2022-09-04T14:38:14.083437Z",
"updated_at": "2022-09-04T14:38:14.083462Z",
"structure_string": "Tm4 Sn4 O14\n1.0\n6.358168 0.000000 3.670890\n2.119389 5.994539 3.670890\n0.000000 0.000000 7.341781\nTm Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 -0.000000 0.500000 Tm\n0.500000 0.500000 -0.000000 Tm\n0.000000 0.000000 0.000000 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.091827 0.658173 0.091827 O\n0.658173 0.091827 0.658173 O\n0.658173 0.091827 0.091827 O\n0.625000 0.625000 0.625000 O\n0.908173 0.341827 0.341827 O\n0.341827 0.908173 0.341827 O\n0.341827 0.341827 0.908173 O\n0.908173 0.908173 0.341827 O\n0.908173 0.341827 0.908173 O\n0.091827 0.658173 0.658173 O\n0.341827 0.908173 0.908173 O\n0.375000 0.375000 0.375000 O\n0.658173 0.658173 0.091827 O\n0.091827 0.091827 0.658173 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.1569209049768,
"density_atomic": 0.07862007724028013,
"volume": 279.826741110457,
"volume_molar": 7.659800106269323,
"formula_full": "Tm4 Sn4 O14",
"formula_reduced": "Tm2Sn2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"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,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Mn-O-Zn",
"density": 4.340048329225202,
"density_atomic": 0.08541873668365413,
"volume": 257.554733939421,
"volume_molar": 7.050140278125194,
"formula_full": "Ca6 Mn2 Zn2 O12",
"formula_reduced": "Ca3MnZnO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.4999181728526645,
"spacegroup": 167
},
{
"id": "jvasp-52502",
"created_at": "2022-09-04T14:38:13.813373Z",
"updated_at": "2022-09-04T14:38:13.813405Z",
"structure_string": "Li12 Cu2 O8\n1.0\n0.000115 0.000550 4.553017\n-6.564680 0.131855 0.000167\n-0.132034 -6.564699 0.000861\nLi Cu O\n12 2 8\ndirect\n0.749995 0.967417 0.467414 Li\n0.249993 0.031614 0.531609 Li\n0.804612 0.249524 0.249523 Li\n0.304614 0.249527 0.249519 Li\n0.249956 0.467423 0.531617 Li\n0.249995 0.467417 0.967413 Li\n0.250032 0.031621 0.967418 Li\n0.749957 0.531621 0.467419 Li\n0.195377 0.749522 0.749524 Li\n0.695375 0.749528 0.749519 Li\n0.750032 0.967423 0.031618 Li\n0.749995 0.531615 0.031610 Li\n0.250001 0.749525 0.249525 Cu\n0.749988 0.249528 0.749521 Cu\n0.545634 0.249522 0.017555 O\n0.954370 0.981491 0.749520 O\n0.454368 0.749524 0.981486 O\n0.454357 0.749523 0.517554 O\n0.954357 0.517558 0.749518 O\n0.045618 0.481491 0.249519 O\n0.545618 0.249523 0.481486 O\n0.045632 0.017559 0.249517 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.8625276503671304,
"density_atomic": 0.1120778043712274,
"volume": 196.292210785384,
"volume_molar": 5.37317874291442,
"formula_full": "Li12 Cu2 O8",
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"spacegroup": 137
},
{
"id": "jvasp-55660",
"created_at": "2022-09-04T14:38:08.116300Z",
"updated_at": "2022-09-04T14:38:08.116330Z",
"structure_string": "Sb8 Cl4 O10\n1.0\n0.000000 6.265493 0.053829\n5.149485 0.000000 0.000000\n0.000000 -1.461658 -13.607540\nSb Cl O\n8 4 10\ndirect\n0.794213 0.620697 0.702417 Sb\n0.205786 0.120697 0.797583 Sb\n0.205786 0.379304 0.297583 Sb\n0.794213 0.879304 0.202417 Sb\n0.191059 0.721456 0.549341 Sb\n0.808940 0.221456 0.950659 Sb\n0.808941 0.278544 0.450659 Sb\n0.191059 0.778545 0.049341 Sb\n0.497895 0.791954 0.383109 Cl\n0.502104 0.291954 0.116891 Cl\n0.497895 0.708047 0.883109 Cl\n0.502104 0.208046 0.616891 Cl\n0.000000 0.500000 0.000000 O\n0.070891 0.506788 0.417634 O\n0.929108 0.006787 0.082365 O\n0.929108 0.493213 0.582365 O\n0.070891 0.993213 0.917634 O\n0.079554 0.833532 0.710358 O\n0.920445 0.333532 0.789642 O\n0.920445 0.166469 0.289642 O\n0.079554 0.666469 0.210358 O\n-0.000000 0.000000 0.500000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-O-Sb",
"density": 4.830179534242341,
"density_atomic": 0.05015624149408944,
"volume": 438.6293578754809,
"volume_molar": 12.006762429975275,
"formula_full": "Sb8 Cl4 O10",
"formula_reduced": "Sb4Cl2O5",
"formula_anonymous": "A2B4C5",
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"spacegroup": 14
},
{
"id": "jvasp-45858",
"created_at": "2022-09-04T14:38:07.611214Z",
"updated_at": "2022-09-04T14:38:07.611250Z",
"structure_string": "Li4 V4 F14\n1.0\n5.299817 0.036181 0.119089\n0.967528 6.788836 -0.007169\n2.617109 2.399392 7.909272\nLi V F\n4 4 14\ndirect\n0.142213 0.433091 0.261901 Li\n0.594868 0.256163 0.336075 Li\n0.405134 0.743837 0.663924 Li\n0.857788 0.566909 0.738099 Li\n0.295386 -0.003361 0.180113 V\n0.778697 0.771892 0.300437 V\n0.221304 0.228108 0.699563 V\n0.704615 0.003360 0.819887 V\n0.307303 0.094710 0.928058 F\n0.105336 0.943432 0.724621 F\n0.230046 0.506261 0.718033 F\n0.778640 0.673867 0.534819 F\n0.605915 0.135856 0.602882 F\n0.394086 0.864144 0.397118 F\n0.692698 0.905290 0.071942 F\n0.769955 0.493739 0.281967 F\n0.894665 0.056568 0.275378 F\n0.825747 0.277127 0.804040 F\n0.174254 0.722874 0.195959 F\n0.408146 0.261378 0.167827 F\n0.221361 0.326134 0.465181 F\n0.591855 0.738622 0.832173 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-Li-V",
"density": 2.92387523655109,
"density_atomic": 0.07786327415164696,
"volume": 282.5465566366073,
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"formula_full": "Li4 V4 F14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 2
},
{
"id": "jvasp-46766",
"created_at": "2022-09-04T14:38:07.706079Z",
"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8931244043107367,
"density_atomic": 0.08672475780453723,
"volume": 253.67611921827717,
"volume_molar": 6.943969533559119,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 5
},
{
"id": "jvasp-44576",
"created_at": "2022-09-04T14:38:13.287403Z",
"updated_at": "2022-09-04T14:38:13.287434Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cr",
"As",
"C",
"O"
],
"chemical_system": "As-C-Cr-Na-O",
"density": 3.064755564393397,
"density_atomic": 0.07411826568950977,
"volume": 296.8229193618833,
"volume_molar": 8.125042732688138,
"formula_full": "Na2 Cr2 As2 C2 O14",
"formula_reduced": "NaCrAsCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 3.082259331818181,
"spacegroup": 4
}
]
}