{ "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 0 0 ] [ 0.5 0.5 0 ] [ 0.089531 0.689516 0.14991 ] [ 0.910469 0.689516 0.85009 ] [ 0.910469 0.310484 0.85009 ] [ 0.089531 0.310484 0.14991 ] [ 0.589531 0.189516 0.14991 ] [ 0.410469 0.189516 0.85009 ] [ 0.410469 0.810484 0.85009 ] [ 0.589531 0.810484 0.14991 ] [ 0.238455 0 0.591528 ] [ 0.761545 0 0.408472 ] [ 0.738455 0.5 0.591528 ] [ 0.261545 0.5 0.408472 ] [ 0 0.756009 0 ] [ 0 0.243991 0 ] [ 0.5 0.256009 0 ] [ 0.5 0.743991 0 ] ] } "species" { "source-value" [ "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 7.69482040218 "source-unit" "angstrom" } "b" { "source-value" 8.85074359658 "source-unit" "angstrom" } "c" { "source-value" 3.74863148043 "source-unit" "angstrom" } "beta" { "source-value" 102.313115845 "source-unit" "degree" } }