{ "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 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.830709 ] [ 0.666667 0.333333 0.164042 ] [ 0.333333 0.666667 0.497376 ] [ 0 0 0.169291 ] [ 0.666667 0.333333 0.502624 ] [ 0.333333 0.666667 0.835958 ] [ 0 0 0.573283 ] [ 0.666667 0.333333 0.906616 ] [ 0.333333 0.666667 0.239949 ] [ 0 0 0.426717 ] [ 0.666667 0.333333 0.760051 ] [ 0.333333 0.666667 0.093384 ] [ 0.008967 0.308885 0.552075 ] [ 0.675633 0.642218 0.885408 ] [ 0.3423 0.975551 0.218741 ] [ 0.691115 0.700082 0.552075 ] [ 0.357782 0.033415 0.885408 ] [ 0.024449 0.366749 0.218741 ] [ 0.299918 0.991033 0.552075 ] [ 0.966585 0.324367 0.885408 ] [ 0.633251 0.6577 0.218741 ] [ 0.991033 0.691115 0.447925 ] [ 0.6577 0.024449 0.781259 ] [ 0.324367 0.357782 0.114592 ] [ 0.308885 0.299918 0.447925 ] [ 0.975551 0.633251 0.781259 ] [ 0.642218 0.966585 0.114592 ] [ 0 0 0.362488 ] [ 0.666667 0.333333 0.695822 ] [ 0.333333 0.666667 0.029155 ] [ 0.700082 0.008967 0.447925 ] [ 0.366749 0.3423 0.781259 ] [ 0.033415 0.675633 0.114592 ] [ 0 0 0.637512 ] [ 0.666667 0.333333 0.970845 ] [ 0.333333 0.666667 0.304178 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Co" "Co" "Co" "Co" "Co" "Co" "P" "P" "P" "P" "P" "P" "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" 4.8913244561 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }