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{
"id": "jvasp-91214",
"created_at": "2022-09-04T14:36:10.360747Z",
"updated_at": "2022-09-04T14:36:10.360771Z",
"structure_string": "Nd6 Au8\n1.0\n7.547584 0.016075 -3.363913\n-5.186919 5.482896 -3.363915\n0.006900 0.016077 8.263286\nNd Au\n6 8\ndirect\n0.271905 0.399318 0.015927 Nd\n0.015928 0.271905 0.399317 Nd\n0.399317 0.015928 0.271905 Nd\n0.728096 0.600684 0.984074 Nd\n0.984073 0.728097 0.600684 Nd\n0.600684 0.984074 0.728096 Nd\n0.438022 0.766428 0.927310 Au\n0.927310 0.438022 0.766428 Au\n0.766427 0.927311 0.438022 Au\n0.561979 0.233574 0.072691 Au\n0.072691 0.561980 0.233573 Au\n0.233573 0.072691 0.561980 Au\n0.500000 0.500001 0.500001 Au\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "jvasp-48693",
"created_at": "2022-09-04T14:36:19.107497Z",
"updated_at": "2022-09-04T14:36:19.107533Z",
"structure_string": "Na6 Mn2 O6\n1.0\n5.670593 -0.024424 -0.033054\n-0.121870 5.882123 0.042216\n-0.136724 -2.705240 5.855122\nNa Mn O\n6 2 6\ndirect\n0.938047 0.772004 0.555423 Na\n0.871893 0.767777 0.019078 Na\n0.560852 0.246983 0.237329 Na\n0.439148 0.753018 0.762672 Na\n0.128107 0.232224 0.980923 Na\n0.061953 0.227997 0.444578 Na\n0.613145 0.206639 0.693589 Mn\n0.386855 0.793362 0.306413 Mn\n0.745881 0.092906 0.892068 O\n0.759182 0.473327 0.664438 O\n0.694543 0.940965 0.359967 O\n0.305457 0.059035 0.640034 O\n0.240818 0.526674 0.335563 O\n0.254119 0.907095 0.107933 O\n",
"nsites": 14,
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"density": 2.914433443915665,
"density_atomic": 0.07146825513029714,
"volume": 195.8911683862428,
"volume_molar": 8.426315640448689,
"formula_full": "Na6 Mn2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 2
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{
"id": "jvasp-48537",
"created_at": "2022-09-04T14:36:37.443161Z",
"updated_at": "2022-09-04T14:36:37.443187Z",
"structure_string": "Li4 V2 O4 F4\n1.0\n0.000000 5.037222 0.042008\n5.745727 0.000000 0.000000\n0.000000 -1.768117 -4.729254\nLi V O F\n4 2 4 4\ndirect\n0.249999 0.143224 0.499999 Li\n0.249999 0.604690 0.499999 Li\n0.749999 0.395310 0.499999 Li\n0.749999 0.856776 0.499999 Li\n0.250000 0.903597 -0.000000 V\n0.750000 0.096403 -0.000000 V\n0.010704 0.894063 0.229837 O\n0.489295 0.894063 0.770161 O\n0.510704 0.105937 0.229837 O\n0.989295 0.105937 0.770161 O\n0.023172 0.644686 0.732925 F\n0.523172 0.355315 0.732925 F\n0.476827 0.644686 0.267074 F\n0.976826 0.355315 0.267074 F\n",
"nsites": 14,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2813912207689944,
"density_atomic": 0.10260192526279545,
"volume": 136.44968127198047,
"volume_molar": 5.869422766264301,
"formula_full": "Li4 V2 O4 F4",
"formula_reduced": "Li2V(OF)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 13
},
{
"id": "jvasp-13012",
"created_at": "2022-09-04T14:36:31.207197Z",
"updated_at": "2022-09-04T14:36:31.207225Z",
"structure_string": "Cd6 Cl4 O4\n1.0\n0.000000 6.452805 -0.021523\n6.791419 0.000000 0.000000\n0.000000 -2.918061 -6.042048\nCd Cl O\n6 4 4\ndirect\n0.410731 0.874660 0.767102 Cd\n0.589269 0.374660 0.732898 Cd\n0.589269 0.125340 0.232898 Cd\n0.410730 0.625340 0.267101 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.808856 0.635737 0.066774 Cl\n0.191143 0.135737 0.433226 Cl\n0.808856 0.864264 0.566774 Cl\n0.191143 0.364264 0.933226 Cl\n0.332423 0.613396 0.562832 O\n0.667577 0.113396 0.937168 O\n0.667577 0.386604 0.437168 O\n0.332422 0.886604 0.062832 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 5.5115720408755395,
"density_atomic": 0.05278806740832591,
"volume": 265.21145189323363,
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"formula_full": "Cd6 Cl4 O4",
"formula_reduced": "Cd3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-50316",
"created_at": "2022-09-04T14:36:31.203212Z",
"updated_at": "2022-09-04T14:36:31.203234Z",
"structure_string": "Lu2 H6 O6\n1.0\n3.092428 -5.356242 -0.000000\n3.092428 5.356242 0.000000\n0.000000 -0.000000 3.421932\nLu H O\n2 6 6\ndirect\n0.666667 0.333333 0.750000 Lu\n0.333333 0.666667 0.250000 Lu\n0.275746 0.143856 0.250000 H\n0.868109 0.724255 0.250000 H\n0.143856 0.868109 0.750000 H\n0.856145 0.131892 0.250000 H\n0.131891 0.275746 0.750000 H\n0.724255 0.856145 0.750000 H\n0.396614 0.086144 0.250000 O\n0.689530 0.603386 0.250000 O\n0.086144 0.689529 0.750000 O\n0.913857 0.310471 0.250000 O\n0.310471 0.396614 0.750000 O\n0.603386 0.913857 0.750000 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
],
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"density": 6.6207207992054435,
"density_atomic": 0.12349997720896966,
"volume": 113.36034480647011,
"volume_molar": 4.8762282359049856,
"formula_full": "Lu2 H6 O6",
"formula_reduced": "Lu(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-98867",
"created_at": "2022-09-04T14:36:15.083782Z",
"updated_at": "2022-09-04T14:36:15.083810Z",
"structure_string": "Ce6 Al4 I4\n1.0\n4.140610 0.000062 0.806313\n1.490585 9.289071 3.378778\n0.027669 0.065459 10.895128\nCe Al I\n6 4 4\ndirect\n0.191383 0.040342 0.573240 Ce\n0.464988 0.373576 0.692773 Ce\n0.246360 0.316643 0.187003 Ce\n0.747912 0.684624 0.815884 Ce\n0.529843 0.626972 0.309708 Ce\n0.803322 0.961339 0.428389 Ce\n0.924229 0.614992 0.532892 Al\n0.070974 0.387040 0.467362 Al\n0.657775 0.280960 0.399873 Al\n0.337425 0.720308 0.601167 Al\n0.861658 0.330998 0.942038 I\n0.581137 0.020719 0.813345 I\n0.132478 0.669525 0.061861 I\n0.413520 0.980310 0.189030 I\n",
"nsites": 14,
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"elements": [
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"Al",
"I"
],
"chemical_system": "Al-Ce-I",
"density": 5.7849264560514895,
"density_atomic": 0.03349221064601219,
"volume": 418.0076420744397,
"volume_molar": 17.980720423771242,
"formula_full": "Ce6 Al4 I4",
"formula_reduced": "Ce3(AlI)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-86351",
"created_at": "2022-09-04T14:36:18.861661Z",
"updated_at": "2022-09-04T14:36:18.861675Z",
"structure_string": "Ag6 O8\n1.0\n3.631433 0.041255 0.000000\n-1.541291 5.496077 0.000000\n0.000000 0.000000 9.294697\nAg O\n6 8\ndirect\n0.286511 0.548684 0.858329 Ag\n0.713489 0.951317 0.358329 Ag\n0.713489 0.451317 0.141671 Ag\n0.286510 0.048684 0.641671 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.042883 0.328845 0.690994 O\n0.957117 0.171156 0.190994 O\n0.957117 0.671156 0.309006 O\n0.042883 0.828845 0.809006 O\n0.478626 0.272790 0.954055 O\n0.521374 0.227211 0.454055 O\n0.478626 0.772790 0.545945 O\n0.521374 0.727212 0.045945 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.917000890845556,
"density_atomic": 0.07522817752654326,
"volume": 186.1004807016664,
"volume_molar": 8.005166359207848,
"formula_full": "Ag6 O8",
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"formula_anonymous": "A3B4",
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"spacegroup": 14
},
{
"id": "jvasp-88569",
"created_at": "2022-09-04T14:36:10.538758Z",
"updated_at": "2022-09-04T14:36:10.538789Z",
"structure_string": "Y6 Ru2 I6\n1.0\n4.208640 0.000000 0.000000\n0.000000 8.722528 -0.710700\n0.000000 0.016698 12.121145\nY Ru I\n6 2 6\ndirect\n0.750000 0.868877 0.126101 Y\n0.250000 0.131124 0.873900 Y\n0.750000 0.896151 0.678114 Y\n0.250000 0.103849 0.321886 Y\n0.250000 0.731707 0.892955 Y\n0.750000 0.268293 0.107046 Y\n0.750000 0.940352 0.903792 Ru\n0.250000 0.059649 0.096208 Ru\n0.250000 0.637011 0.629626 I\n0.750000 0.362989 0.370374 I\n0.750000 0.854205 0.392566 I\n0.250000 0.145795 0.607434 I\n0.250000 0.576234 0.135991 I\n0.750000 0.423766 0.864010 I\n",
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"I"
],
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"density": 5.585922592515428,
"density_atomic": 0.03145947668090087,
"volume": 445.0169385207681,
"volume_molar": 19.142533173973796,
"formula_full": "Y6 Ru2 I6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 11
},
{
"id": "jvasp-48441",
"created_at": "2022-09-04T14:36:14.160884Z",
"updated_at": "2022-09-04T14:36:14.160904Z",
"structure_string": "Na2 Mn4 O8\n1.0\n0.000000 5.957964 -0.000000\n2.978982 -2.978982 4.214924\n5.957964 0.000000 0.000000\nNa Mn O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.749999 0.499999 0.750000 Na\n0.375000 0.250000 0.375000 Mn\n0.874999 0.250000 0.375000 Mn\n0.375000 0.749999 0.375000 Mn\n0.375000 0.749999 0.875000 Mn\n0.144920 0.289838 0.144748 O\n0.605080 0.210161 0.184586 O\n0.565413 0.710161 0.144920 O\n0.144747 0.710161 0.144920 O\n0.605080 0.210161 0.605252 O\n0.144920 0.289838 0.565413 O\n0.605252 0.789838 0.605080 O\n0.184586 0.789838 0.605080 O\n",
"nsites": 14,
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"density": 4.369771297443105,
"density_atomic": 0.09357127301980918,
"volume": 149.6185693341607,
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"formula_full": "Na2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-9702",
"created_at": "2022-09-04T14:36:31.052026Z",
"updated_at": "2022-09-04T14:36:31.052047Z",
"structure_string": "Ag6 As2 Se6\n1.0\n6.970014 0.087296 -1.733365\n-2.236988 6.601862 -1.733365\n0.061768 0.087296 7.182049\nAg As Se\n6 2 6\ndirect\n0.953470 0.425838 0.764590 Ag\n0.425837 0.764589 0.953471 Ag\n0.764588 0.953471 0.425838 Ag\n0.264589 0.925837 0.453471 Ag\n0.925837 0.453471 0.264590 Ag\n0.453471 0.264590 0.925838 Ag\n0.513813 0.513814 0.513814 As\n0.013813 0.013813 0.013813 As\n0.783201 0.750095 0.092794 Se\n0.750095 0.092794 0.783203 Se\n0.283201 0.592794 0.250095 Se\n0.592793 0.250095 0.283202 Se\n0.250095 0.283202 0.592794 Se\n0.092793 0.783202 0.750096 Se\n",
"nsites": 14,
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"spacegroup": 161
},
{
"id": "jvasp-9180",
"created_at": "2022-09-04T14:36:32.280793Z",
"updated_at": "2022-09-04T14:36:32.280810Z",
"structure_string": "Si6 N8\n1.0\n3.832956 -6.638874 0.000000\n3.832956 6.638874 0.000000\n0.000000 0.000000 2.931329\nSi N\n6 8\ndirect\n0.174711 0.768689 0.250000 Si\n0.768690 0.593980 0.750000 Si\n0.406021 0.174710 0.750000 Si\n0.593980 0.825291 0.250000 Si\n0.231312 0.406021 0.250000 Si\n0.825291 0.231312 0.750000 Si\n0.333334 0.666667 0.250000 N\n0.666667 0.333334 0.750000 N\n0.330221 0.030656 0.250000 N\n0.030656 0.700433 0.750000 N\n0.299567 0.330222 0.750000 N\n0.700434 0.669779 0.250000 N\n0.669780 0.969345 0.750000 N\n0.969345 0.299568 0.250000 N\n",
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],
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"density": 3.122929976768801,
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"volume": 149.18419674756186,
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"formula_full": "Si6 N8",
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"spacegroup": 176
},
{
"id": "jvasp-86115",
"created_at": "2022-09-04T14:36:18.758796Z",
"updated_at": "2022-09-04T14:36:18.758806Z",
"structure_string": "Ba2 Cu4 P8\n1.0\n5.296653 -0.000000 1.517277\n2.648325 5.166917 0.758639\n0.016138 -0.000000 9.947325\nBa Cu P\n2 4 8\ndirect\n0.125001 0.750000 0.750000 Ba\n0.875000 0.250000 0.250000 Ba\n0.253076 0.250000 0.493848 Cu\n0.746925 0.750000 0.506153 Cu\n0.496924 0.250000 0.006152 Cu\n0.503076 0.750000 0.993848 Cu\n0.828321 0.370147 0.858543 P\n0.313137 0.129853 0.858543 P\n0.442992 0.870147 0.358543 P\n0.557009 0.129853 0.641458 P\n0.198468 0.629853 0.358543 P\n0.686863 0.870147 0.141458 P\n0.801533 0.370147 0.641458 P\n0.171680 0.629853 0.141458 P\n",
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"volume": 272.1055720812559,
"volume_molar": 11.704700404668923,
"formula_full": "Ba2 Cu4 P8",
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"spacegroup": 70
}
]
}