{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.112947 0.141432 0.628468 ] [ 0.621413 0.629546 0.125783 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.887053 0.858568 0.371532 ] [ 0.378587 0.370454 0.874217 ] [ 0.241376 0.268032 0.253726 ] [ 0.758624 0.731968 0.746274 ] [ 0.814834 0.43708 0.687466 ] [ 0.185166 0.56292 0.312534 ] [ 0.350117 0.967939 0.717336 ] [ 0.42425 0.817413 0.563798 ] [ 0.316123 0.944594 0.189254 ] [ 0.402594 0.781742 0.032457 ] [ 0.090172 0.092857 0.342342 ] [ 0.903117 0.282896 0.533242 ] [ 0.157668 0.156175 0.90705 ] [ 0.656214 0.657253 0.406836 ] [ 0.844702 0.468527 0.218447 ] [ 0.909828 0.907143 0.657658 ] [ 0.934346 0.314563 0.062784 ] [ 0.57575 0.182587 0.436202 ] [ 0.594066 0.591935 0.841633 ] [ 0.842332 0.843825 0.09295 ] [ 0.343786 0.342747 0.593164 ] [ 0.649883 0.032061 0.282664 ] [ 0.597406 0.218258 0.967543 ] [ 0.405934 0.408065 0.158367 ] [ 0.096883 0.717104 0.466758 ] [ 0.683877 0.055406 0.810746 ] [ 0.065654 0.685437 0.937216 ] [ 0.155298 0.531473 0.781553 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "O" "O" "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" 5.09968683 "source-unit" "angstrom" } "b" { "source-value" 5.32715472 "source-unit" "angstrom" } "c" { "source-value" 16.89029526 "source-unit" "angstrom" } "alpha" { "source-value" 84.15239713 "source-unit" "degree" } "beta" { "source-value" 81.33450854 "source-unit" "degree" } "gamma" { "source-value" 61.42667422 "source-unit" "degree" } }