{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.247005 0.815083 0.75 ] [ 0.752995 0.815083 0.25 ] [ 0.752995 0.184917 0.25 ] [ 0.247005 0.184917 0.75 ] [ 0.748887 0 0.25 ] [ 0.251113 0 0.75 ] [ 0.747005 0.315083 0.75 ] [ 0.252995 0.315083 0.25 ] [ 0.252995 0.684917 0.25 ] [ 0.747005 0.684917 0.75 ] [ 0.248887 0.5 0.25 ] [ 0.751113 0.5 0.75 ] [ 0.249884 0.903731 0.25 ] [ 0.750116 0.903731 0.75 ] [ 0.750116 0.096269 0.75 ] [ 0.249884 0.096269 0.25 ] [ 0.749884 0.403731 0.25 ] [ 0.250116 0.403731 0.75 ] [ 0.250116 0.596269 0.75 ] [ 0.749884 0.596269 0.25 ] [ 0 0.908446 0.5 ] [ 0 0.908446 0 ] [ 0.5 0.900785 0 ] [ 0.5 0.900785 0.5 ] [ 0.23395 0.80819 0.25 ] [ 0.76605 0.80819 0.75 ] [ 0.23395 0.19181 0.25 ] [ 0.76605 0.19181 0.75 ] [ 0.5 0.099215 0.5 ] [ 0.5 0.099215 0 ] [ 0 0.091554 0 ] [ 0 0.091554 0.5 ] [ 0.727369 0 0.75 ] [ 0.272631 0 0.25 ] [ 0.5 0.408446 0.5 ] [ 0.5 0.408446 0 ] [ 0 0.400785 0 ] [ 0 0.400785 0.5 ] [ 0.73395 0.30819 0.25 ] [ 0.26605 0.30819 0.75 ] [ 0.73395 0.69181 0.25 ] [ 0.26605 0.69181 0.75 ] [ 0 0.599215 0.5 ] [ 0 0.599215 0 ] [ 0.5 0.591554 0 ] [ 0.5 0.591554 0.5 ] [ 0.227369 0.5 0.75 ] [ 0.772631 0.5 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "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" 5.95192178 "source-unit" "angstrom" } "b" { "source-value" 21.75313284 "source-unit" "angstrom" } "c" { "source-value" 5.94049581 "source-unit" "angstrom" } }