{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.221588 0 0.113839 ] [ 0.778412 0 0.886161 ] [ 0.721588 0.5 0.113839 ] [ 0.278412 0.5 0.886161 ] [ 0.637949 0 0.268522 ] [ 0.362051 0 0.731478 ] [ 0.137949 0.5 0.268522 ] [ 0.862051 0.5 0.731478 ] [ 0.01093 0 0.768082 ] [ 0.98907 0 0.231918 ] [ 0.51093 0.5 0.768082 ] [ 0.48907 0.5 0.231918 ] [ 0.300583 0.809464 0.846483 ] [ 0.699417 0.190536 0.153517 ] [ 0.542496 0 0.798003 ] [ 0.706526 0 0.534194 ] [ 0.457504 0 0.201997 ] [ 0.293474 0 0.465806 ] [ 0.699417 0.809464 0.153517 ] [ 0.300583 0.190536 0.846483 ] [ 0.800583 0.309464 0.846483 ] [ 0.199417 0.690536 0.153517 ] [ 0.042496 0.5 0.798003 ] [ 0.206526 0.5 0.534194 ] [ 0.957504 0.5 0.201997 ] [ 0.793474 0.5 0.465806 ] [ 0.199417 0.309464 0.153517 ] [ 0.800583 0.690536 0.846483 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "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" 10.3265569663 "source-unit" "angstrom" } "b" { "source-value" 7.34928160862 "source-unit" "angstrom" } "c" { "source-value" 6.95026625708 "source-unit" "angstrom" } "beta" { "source-value" 107.334152897 "source-unit" "degree" } }