{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.678564 ] [ 0.5 0 0.821436 ] [ 0.25 0.75 0.071436 ] [ 0.75 0.75 0.928564 ] [ 0 0.5 0.178564 ] [ 0.5 0.5 0.321436 ] [ 0.25 0.25 0.571436 ] [ 0.75 0.25 0.428564 ] [ 0.5 0 0.178564 ] [ 0 0 0.321436 ] [ 0.75 0.75 0.571436 ] [ 0.25 0.75 0.428564 ] [ 0.5 0.5 0.678564 ] [ 0 0.5 0.821436 ] [ 0.75 0.25 0.071436 ] [ 0.25 0.25 0.928564 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0 0 0.5 ] [ 0.25 0.25 0.75 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.25 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.25 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.25 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0.75 ] [ 0.715332 0.094499 0.946641 ] [ 0.534668 0.844499 0.696641 ] [ 0.965332 0.844499 0.803359 ] [ 0.965332 0.655501 0.696641 ] [ 0.284668 0.094499 0.053359 ] [ 0.284668 0.905501 0.946641 ] [ 0.534668 0.655501 0.803359 ] [ 0.715332 0.905501 0.053359 ] [ 0.715332 0.594499 0.446641 ] [ 0.534668 0.344499 0.196641 ] [ 0.965332 0.344499 0.303359 ] [ 0.965332 0.155501 0.196641 ] [ 0.284668 0.594499 0.553359 ] [ 0.284668 0.405501 0.446641 ] [ 0.534668 0.155501 0.303359 ] [ 0.715332 0.405501 0.553359 ] [ 0.215332 0.094499 0.446641 ] [ 0.034668 0.844499 0.196641 ] [ 0.465332 0.844499 0.303359 ] [ 0.465332 0.655501 0.196641 ] [ 0.784668 0.094499 0.553359 ] [ 0.784668 0.905501 0.446641 ] [ 0.034668 0.655501 0.303359 ] [ 0.215332 0.905501 0.553359 ] [ 0.215332 0.594499 0.946641 ] [ 0.034668 0.344499 0.696641 ] [ 0.465332 0.344499 0.803359 ] [ 0.465332 0.155501 0.696641 ] [ 0.784668 0.594499 0.053359 ] [ 0.784668 0.405501 0.946641 ] [ 0.034668 0.155501 0.803359 ] [ 0.215332 0.405501 0.053359 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.99617926705 "source-unit" "angstrom" } "b" { "source-value" 14.5127986 "source-unit" "angstrom" } "c" { "source-value" 25.180666529 "source-unit" "angstrom" } }