{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.718865 0.804869 0.981439 ] [ 0.718865 0.695131 0.481439 ] [ 0.281135 0.195131 0.018561 ] [ 0.281135 0.304869 0.518561 ] [ 0.156666 0.596884 0.36296 ] [ 0.843334 0.096884 0.13704 ] [ 0.787499 0.893933 0.586515 ] [ 0.212501 0.393933 0.913485 ] [ 0.212501 0.106067 0.413485 ] [ 0.787499 0.606067 0.086515 ] [ 0.295281 0.32715 0.154495 ] [ 0.704719 0.82715 0.345505 ] [ 0.704719 0.67285 0.845505 ] [ 0.295281 0.17285 0.654495 ] [ 0.244526 0.846488 0.118776 ] [ 0.755474 0.346488 0.381224 ] [ 0.755474 0.153512 0.881224 ] [ 0.244526 0.653512 0.618776 ] [ 0.156666 0.903116 0.86296 ] [ 0.843334 0.403116 0.63704 ] ] } "species" { "source-value" [ "Pt" "Pt" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.76493974729 "source-unit" "angstrom" } "b" { "source-value" 7.49163074 "source-unit" "angstrom" } "c" { "source-value" 13.0442277053 "source-unit" "angstrom" } "beta" { "source-value" 100.468997582 "source-unit" "degree" } }