{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.872378 ] [ 0.666667 0.333333 0.205711 ] [ 0.333333 0.666667 0.539044 ] [ 0 0 0.127622 ] [ 0.666667 0.333333 0.460956 ] [ 0.333333 0.666667 0.794289 ] [ 0 0 0.28297 ] [ 0.666667 0.333333 0.616303 ] [ 0.333333 0.666667 0.949637 ] [ 0 0 0.71703 ] [ 0.666667 0.333333 0.050363 ] [ 0.333333 0.666667 0.383697 ] [ 0 0 0.403863 ] [ 0.666667 0.333333 0.737196 ] [ 0.333333 0.666667 0.070529 ] [ 0 0 0.596137 ] [ 0.666667 0.333333 0.929471 ] [ 0.333333 0.666667 0.262804 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.647797 0.823899 0.628382 ] [ 0.314464 0.157232 0.961715 ] [ 0.981131 0.490565 0.295048 ] [ 0.176101 0.352203 0.628382 ] [ 0.842768 0.685536 0.961715 ] [ 0.509435 0.018869 0.295048 ] [ 0.176101 0.823899 0.628382 ] [ 0.842768 0.157232 0.961715 ] [ 0.509435 0.490565 0.295048 ] [ 0.823899 0.176101 0.371618 ] [ 0.490565 0.509435 0.704952 ] [ 0.157232 0.842768 0.038285 ] [ 0.352203 0.176101 0.371618 ] [ 0.018869 0.509435 0.704952 ] [ 0.685536 0.842768 0.038285 ] [ 0.823899 0.647797 0.371618 ] [ 0.490565 0.981131 0.704952 ] [ 0.157232 0.314464 0.038285 ] [ 0.148782 0.297563 0.458959 ] [ 0.815448 0.630897 0.792293 ] [ 0.482115 0.96423 0.125626 ] [ 0.702437 0.851218 0.458959 ] [ 0.369103 0.184552 0.792293 ] [ 0.03577 0.517885 0.125626 ] [ 0.148782 0.851218 0.458959 ] [ 0.815448 0.184552 0.792293 ] [ 0.482115 0.517885 0.125626 ] [ 0.851218 0.148782 0.541041 ] [ 0.517885 0.482115 0.874374 ] [ 0.184552 0.815448 0.207707 ] [ 0.851218 0.702437 0.541041 ] [ 0.517885 0.03577 0.874374 ] [ 0.184552 0.369103 0.207707 ] [ 0.297563 0.148782 0.541041 ] [ 0.96423 0.482115 0.874374 ] [ 0.630897 0.815448 0.207707 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.99512922116 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }