{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.333333 0.666667 0.166667 ] [ 0.666667 0.333333 0.333333 ] [ 1 0 0.5 ] [ 0.333333 0.666667 0.666667 ] [ 0.666667 0.333333 0.833333 ] [ 0.404558 0.293406 0.042651 ] [ 0.888848 0.595442 0.042651 ] [ 0.293406 0.888848 0.957349 ] [ 0.706594 0.111152 0.042651 ] [ 0.111152 0.404558 0.957349 ] [ 0.595442 0.706594 0.957349 ] [ 0.071225 0.626739 0.375984 ] [ 0.555515 0.928775 0.375984 ] [ 0.960073 0.222181 0.290682 ] [ 0.373261 0.444485 0.375984 ] [ 0.777819 0.737891 0.290682 ] [ 0.262109 0.039927 0.290682 ] [ 0.737891 0.960073 0.709318 ] [ 0.222181 0.262109 0.709318 ] [ 0.626739 0.555515 0.624016 ] [ 0.039927 0.777819 0.709318 ] [ 0.444485 0.071225 0.624016 ] [ 0.928775 0.373261 0.624016 ] [ 0.205641 0.028641 0.103366 ] [ 0.177 0.205641 0.896634 ] [ 0.637916 0.48799 0.962208 ] [ 0.028641 0.823 0.896634 ] [ 0.51201 0.149927 0.962208 ] [ 0.149927 0.637916 0.037792 ] [ 0.850073 0.362084 0.962208 ] [ 0.48799 0.850073 0.037792 ] [ 0.971359 0.177 0.103366 ] [ 0.362084 0.51201 0.037792 ] [ 0.823 0.794359 0.103366 ] [ 0.794359 0.971359 0.896634 ] [ 0.872308 0.361974 0.436699 ] [ 0.843667 0.538974 0.229967 ] [ 0.304583 0.821323 0.295542 ] [ 0.695308 0.156333 0.229967 ] [ 0.178677 0.48326 0.295542 ] [ 0.816593 0.97125 0.371125 ] [ 0.51674 0.695417 0.295542 ] [ 0.154656 0.183407 0.371125 ] [ 0.638026 0.510333 0.436699 ] [ 0.02875 0.845344 0.371125 ] [ 0.489667 0.127692 0.436699 ] [ 0.461026 0.304692 0.229967 ] [ 0.538974 0.695308 0.770033 ] [ 0.510333 0.872308 0.563301 ] [ 0.97125 0.154656 0.628875 ] [ 0.361974 0.489667 0.563301 ] [ 0.845344 0.816593 0.628875 ] [ 0.48326 0.304583 0.704458 ] [ 0.183407 0.02875 0.628875 ] [ 0.821323 0.51674 0.704458 ] [ 0.304692 0.843667 0.770033 ] [ 0.695417 0.178677 0.704458 ] [ 0.156333 0.461026 0.770033 ] [ 0.127692 0.638026 0.563301 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.15837034 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }