{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.454925 0.795859 ] [ 0.75 0.545075 0.204141 ] [ 0.25 0.045075 0.295859 ] [ 0.75 0.954925 0.704141 ] [ 0.545241 0.760292 0.117999 ] [ 0.045241 0.239708 0.882001 ] [ 0.954759 0.739708 0.617999 ] [ 0.454759 0.260292 0.382001 ] [ 0.545241 0.739708 0.617999 ] [ 0.045241 0.260292 0.382001 ] [ 0.954759 0.760292 0.117999 ] [ 0.454759 0.239708 0.882001 ] [ 0.75 0.830589 0.597502 ] [ 0.25 0.169411 0.402498 ] [ 0.75 0.669411 0.097502 ] [ 0.25 0.330589 0.902498 ] [ 0.25 0.625954 0.648348 ] [ 0.75 0.374046 0.351652 ] [ 0.25 0.874046 0.148348 ] [ 0.75 0.125954 0.851652 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "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" 4.18265379 "source-unit" "angstrom" } "b" { "source-value" 6.28316085 "source-unit" "angstrom" } "c" { "source-value" 6.43374456 "source-unit" "angstrom" } }