{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.054905 0.760174 0.25 ] [ 0.445095 0.260174 0.25 ] [ 0.945095 0.239826 0.75 ] [ 0.554905 0.739826 0.75 ] [ 0.794977 0.581768 0.38756 ] [ 0.705023 0.081768 0.11244 ] [ 0.205023 0.418232 0.88756 ] [ 0.294977 0.918232 0.61244 ] [ 0.205023 0.418232 0.61244 ] [ 0.294977 0.918232 0.88756 ] [ 0.794977 0.581768 0.11244 ] [ 0.705023 0.081768 0.38756 ] [ 0.827902 0.688309 0.445088 ] [ 0.672098 0.188309 0.054912 ] [ 0.172098 0.311691 0.945088 ] [ 0.327902 0.811691 0.554912 ] [ 0.172098 0.311691 0.554912 ] [ 0.327902 0.811691 0.945088 ] [ 0.827902 0.688309 0.054912 ] [ 0.672098 0.188309 0.445088 ] [ 0.649124 0.590615 0.459993 ] [ 0.850876 0.090615 0.040007 ] [ 0.350876 0.409385 0.959993 ] [ 0.149124 0.909385 0.540007 ] [ 0.350876 0.409385 0.540007 ] [ 0.149124 0.909385 0.959993 ] [ 0.649124 0.590615 0.040007 ] [ 0.850876 0.090615 0.459993 ] [ 0.854391 0.545984 0.626425 ] [ 0.645609 0.045984 0.873575 ] [ 0.145609 0.454016 0.126425 ] [ 0.354391 0.954016 0.373575 ] [ 0.145609 0.454016 0.373575 ] [ 0.354391 0.954016 0.126425 ] [ 0.854391 0.545984 0.873575 ] [ 0.645609 0.045984 0.626425 ] [ 0.869312 0.670339 0.582863 ] [ 0.630688 0.170339 0.917137 ] [ 0.130688 0.329661 0.082863 ] [ 0.369312 0.829661 0.417137 ] [ 0.130688 0.329661 0.417137 ] [ 0.369312 0.829661 0.082863 ] [ 0.869312 0.670339 0.917137 ] [ 0.630688 0.170339 0.582863 ] [ 0.072964 0.614201 0.620168 ] [ 0.427036 0.114201 0.879832 ] [ 0.927036 0.385799 0.120168 ] [ 0.572964 0.885799 0.379832 ] [ 0.927036 0.385799 0.379832 ] [ 0.572964 0.885799 0.120168 ] [ 0.072964 0.614201 0.879832 ] [ 0.427036 0.114201 0.620168 ] [ 0.297043 0.899135 0.557438 ] [ 0.202957 0.399135 0.942562 ] [ 0.702957 0.100865 0.057438 ] [ 0.797043 0.600865 0.442562 ] [ 0.702957 0.100865 0.442562 ] [ 0.797043 0.600865 0.057438 ] [ 0.297043 0.899135 0.942562 ] [ 0.202957 0.399135 0.557438 ] [ 0.943506 0.593023 0.591484 ] [ 0.556494 0.093023 0.908516 ] [ 0.056494 0.406977 0.091484 ] [ 0.443506 0.906977 0.408516 ] [ 0.056494 0.406977 0.408516 ] [ 0.443506 0.906977 0.091484 ] [ 0.943506 0.593023 0.908516 ] [ 0.556494 0.093023 0.591484 ] [ 0.266035 0.626227 0.468205 ] [ 0.233965 0.126227 0.031795 ] [ 0.733965 0.373773 0.968205 ] [ 0.766035 0.873773 0.531795 ] [ 0.733965 0.373773 0.531795 ] [ 0.766035 0.873773 0.968205 ] [ 0.266035 0.626227 0.031795 ] [ 0.233965 0.126227 0.468205 ] [ 0.951734 0.854677 0.345426 ] [ 0.548266 0.354677 0.154574 ] [ 0.048266 0.145323 0.845426 ] [ 0.451734 0.645323 0.654574 ] [ 0.048266 0.145323 0.654574 ] [ 0.451734 0.645323 0.845426 ] [ 0.951734 0.854677 0.154574 ] [ 0.548266 0.354677 0.345426 ] [ 0.921528 0.587545 0.25 ] [ 0.578472 0.087545 0.25 ] [ 0.078472 0.412455 0.75 ] [ 0.421528 0.912455 0.75 ] [ 0.120305 0.24608 0.25 ] [ 0.379695 0.74608 0.25 ] [ 0.879695 0.75392 0.75 ] [ 0.620305 0.25392 0.75 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.58683849 "source-unit" "angstrom" } "b" { "source-value" 11.50503593 "source-unit" "angstrom" } "c" { "source-value" 18.32680304 "source-unit" "angstrom" } }