{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.880292 0.779812 ] [ 0.75 0.619708 0.279812 ] [ 0.25 0.119708 0.220188 ] [ 0.25 0.380292 0.720188 ] [ 0.75 0.345797 0.882431 ] [ 0.25 0.654203 0.117569 ] [ 0.25 0.845797 0.617569 ] [ 0.75 0.154203 0.382431 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.25 0.351315 0.937691 ] [ 0.75 0.648685 0.062309 ] [ 0.75 0.851315 0.562309 ] [ 0.25 0.148685 0.437691 ] [ 0.75 0.385749 0.691814 ] [ 0.25 0.614251 0.308186 ] [ 0.25 0.885749 0.808186 ] [ 0.75 0.114251 0.191814 ] [ 0.051915 0.606911 0.367891 ] [ 0.551915 0.393089 0.632109 ] [ 0.948085 0.106911 0.132109 ] [ 0.448085 0.893089 0.867891 ] [ 0.948085 0.393089 0.632109 ] [ 0.448085 0.606911 0.367891 ] [ 0.051915 0.893089 0.867891 ] [ 0.551915 0.106911 0.132109 ] [ 0.25 0.334425 0.484182 ] [ 0.75 0.665575 0.515818 ] [ 0.75 0.834425 0.015818 ] [ 0.25 0.165575 0.984182 ] [ 0.75 0.143214 0.939237 ] [ 0.25 0.856786 0.060763 ] [ 0.25 0.643214 0.560763 ] [ 0.75 0.356786 0.439237 ] [ 0.75 0.213158 0.754506 ] [ 0.25 0.786842 0.245494 ] [ 0.25 0.713158 0.745494 ] [ 0.75 0.286842 0.254506 ] [ 0.437905 0.130865 0.370008 ] [ 0.937905 0.869135 0.629992 ] [ 0.562095 0.630865 0.129992 ] [ 0.062095 0.369135 0.870008 ] [ 0.562095 0.869135 0.629992 ] [ 0.062095 0.130865 0.370008 ] [ 0.437905 0.369135 0.870008 ] [ 0.937905 0.630865 0.129992 ] [ 0.75 0.965353 0.269963 ] [ 0.25 0.034647 0.730037 ] [ 0.25 0.465353 0.230037 ] [ 0.75 0.534647 0.769963 ] [ 0.75 0.992512 0.485866 ] [ 0.25 0.007488 0.514134 ] [ 0.25 0.492512 0.014134 ] [ 0.75 0.507488 0.985866 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "V" "V" "V" "V" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.47149491 "source-unit" "angstrom" } "b" { "source-value" 7.49245242 "source-unit" "angstrom" } "c" { "source-value" 14.26355575 "source-unit" "angstrom" } }