{ "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" [ [ 0.5 0 0 ] [ 1 0.5 0.5 ] [ 0.760244 0.743938 0.748428 ] [ 0.239756 0.256062 0.251572 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 1 0.5 ] [ 0.251032 0.757661 0.750005 ] [ 0.748968 0.242339 0.249995 ] [ 0.741702 0.251349 0.751797 ] [ 0.258298 0.748651 0.248203 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.378711 0.354668 0.382378 ] [ 0.883014 0.85424 0.881217 ] [ 0.621289 0.645332 0.617622 ] [ 0.116986 0.14576 0.118783 ] [ 0.645679 0.114233 0.616199 ] [ 0.145639 0.619656 0.116024 ] [ 0.876221 0.341058 0.379757 ] [ 0.385456 0.844221 0.880925 ] [ 0.871077 0.873122 0.392177 ] [ 0.365078 0.379493 0.891469 ] [ 0.128923 0.126878 0.607823 ] [ 0.634922 0.620507 0.108531 ] [ 0.123779 0.658942 0.620243 ] [ 0.614544 0.155779 0.119075 ] [ 0.354321 0.885767 0.383801 ] [ 0.854361 0.380344 0.883976 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 6.08702869 "source-unit" "angstrom" } "b" { "source-value" 6.1634305 "source-unit" "angstrom" } "c" { "source-value" 10.73150279 "source-unit" "angstrom" } "alpha" { "source-value" 73.78770664 "source-unit" "degree" } "beta" { "source-value" 73.63884069 "source-unit" "degree" } "gamma" { "source-value" 60.65670088 "source-unit" "degree" } }