{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibmm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.125471 0.141872 0.346357 ] [ 0.625471 0.858128 0.153643 ] [ 0.374529 0.141872 0.153643 ] [ 0.874529 0.858128 0.346357 ] [ 0.125471 0.358128 0.346357 ] [ 0.874529 0.641872 0.346357 ] [ 0.374529 0.358128 0.153643 ] [ 0.625471 0.641872 0.153643 ] [ 0.625471 0.641872 0.846357 ] [ 0.125471 0.358128 0.653643 ] [ 0.874529 0.641872 0.653643 ] [ 0.374529 0.358128 0.846357 ] [ 0.625471 0.858128 0.846357 ] [ 0.374529 0.141872 0.846357 ] [ 0.874529 0.858128 0.653643 ] [ 0.125471 0.141872 0.653643 ] [ 0.040518 0.25 0.673132 ] [ 0.459482 0.25 0.173132 ] [ 0.040518 0.25 0.326868 ] [ 0.459482 0.25 0.826868 ] [ 0.540518 0.75 0.173132 ] [ 0.959482 0.75 0.673132 ] [ 0.540518 0.75 0.826868 ] [ 0.959482 0.75 0.326868 ] [ 0.687852 0.043766 0.376047 ] [ 0.429082 0.25 0.5 ] [ 0.070918 0.25 0 ] [ 0.312148 0.956234 0.376047 ] [ 0.187852 0.543766 0.123953 ] [ 0.187852 0.956234 0.123953 ] [ 0.312148 0.543766 0.376047 ] [ 0.812148 0.456234 0.123953 ] [ 0.812148 0.043766 0.123953 ] [ 0.687852 0.456234 0.376047 ] [ 0.187852 0.543766 0.876047 ] [ 0.929082 0.75 0 ] [ 0.570918 0.75 0.5 ] [ 0.812148 0.456234 0.876047 ] [ 0.687852 0.043766 0.623953 ] [ 0.687852 0.456234 0.623953 ] [ 0.812148 0.043766 0.876047 ] [ 0.312148 0.956234 0.623953 ] [ 0.312148 0.543766 0.623953 ] [ 0.187852 0.956234 0.876047 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Al" "Al" "Al" "Al" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.627019109 "source-unit" "angstrom" } "b" { "source-value" 7.19673257958 "source-unit" "angstrom" } "c" { "source-value" 10.4151342727 "source-unit" "angstrom" } }