{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.980493 0.186441 ] [ 0.25 0.019507 0.813559 ] [ 0.75 0.480493 0.313559 ] [ 0.25 0.519507 0.686441 ] [ 0.75 0.752634 0.348877 ] [ 0.25 0.247366 0.651123 ] [ 0.75 0.252634 0.151123 ] [ 0.25 0.747366 0.848877 ] [ 0.75 0.695756 0.080061 ] [ 0.25 0.304244 0.919939 ] [ 0.75 0.195756 0.419939 ] [ 0.25 0.804244 0.580061 ] [ 0.75 0.941601 0.467788 ] [ 0.25 0.058399 0.532212 ] [ 0.75 0.441601 0.032212 ] [ 0.25 0.558399 0.967788 ] [ 0.75 0.892187 0.936225 ] [ 0.25 0.107813 0.063775 ] [ 0.75 0.392187 0.563775 ] [ 0.25 0.607813 0.436225 ] [ 0.75 0.877837 0.733195 ] [ 0.25 0.122163 0.266805 ] [ 0.75 0.377837 0.766805 ] [ 0.25 0.622163 0.233195 ] [ 0.75 0.673461 0.702343 ] [ 0.25 0.326539 0.297657 ] [ 0.75 0.173461 0.797657 ] [ 0.25 0.826539 0.202343 ] [ 0.75 0.550496 0.865826 ] [ 0.25 0.449504 0.134174 ] [ 0.75 0.050496 0.634174 ] [ 0.25 0.949504 0.365826 ] [ 0.75 0.590995 0.527261 ] [ 0.25 0.409005 0.472739 ] [ 0.75 0.090995 0.972739 ] [ 0.25 0.909005 0.027261 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.98699742 "source-unit" "angstrom" } "b" { "source-value" 11.68452914 "source-unit" "angstrom" } "c" { "source-value" 11.96000766 "source-unit" "angstrom" } }