{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.252268 0.874801 0.624634 ] [ 0.747732 0.625199 0.625366 ] [ 0.5 0 0.497956 ] [ 0 0 0.747956 ] [ 0 0.5 0.502044 ] [ 0.252268 0.374801 0.625366 ] [ 0.125199 0.752268 0.874634 ] [ 0.874801 0.247732 0.874634 ] [ 0.874801 0.747732 0.375366 ] [ 0.747732 0.125199 0.624634 ] [ 0.5 0.5 0.752044 ] [ 0.125199 0.252268 0.375366 ] [ 0.752268 0.374801 0.124634 ] [ 0.247732 0.125199 0.125366 ] [ 0 0.5 0.997956 ] [ 0.5 0.5 0.247956 ] [ 0.5 0 0.002044 ] [ 0.752268 0.874801 0.125366 ] [ 0.625199 0.252268 0.374634 ] [ 0.374801 0.747732 0.374634 ] [ 0.374801 0.247732 0.875366 ] [ 0.247732 0.625199 0.124634 ] [ 0 0 0.252044 ] [ 0.625199 0.752268 0.875366 ] [ 0.75 0.5 0.875 ] [ 0.25 0 0.875 ] [ 0 0.25 0.625 ] [ 0.25 0.5 0.875 ] [ 0 0.75 0.625 ] [ 0 0.75 0.125 ] [ 0.75 0 0.875 ] [ 0 0.25 0.125 ] [ 0.25 0 0.375 ] [ 0.75 0.5 0.375 ] [ 0.5 0.75 0.125 ] [ 0.75 0 0.375 ] [ 0.5 0.25 0.125 ] [ 0.5 0.25 0.625 ] [ 0.25 0.5 0.375 ] [ 0.5 0.75 0.625 ] [ 0.252699 0.124949 0.618437 ] [ 0.375051 0.252699 0.368437 ] [ 0.747301 0.375051 0.631563 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.247301 0.375051 0.118437 ] [ 0 0.5 0.25 ] [ 0.624949 0.247301 0.881563 ] [ 0 0.5 0.75 ] [ 0.752699 0.124949 0.131563 ] [ 0.875051 0.252699 0.381563 ] [ 0.124949 0.247301 0.868437 ] [ 0.752699 0.624949 0.118437 ] [ 0.875051 0.752699 0.868437 ] [ 0.247301 0.875051 0.131563 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.747301 0.875051 0.618437 ] [ 0.5 0 0.75 ] [ 0.124949 0.747301 0.381563 ] [ 0.5 0 0.25 ] [ 0.252699 0.624949 0.631563 ] [ 0.375051 0.752699 0.881563 ] [ 0.624949 0.747301 0.368437 ] [ 0.713497 0.645186 0.421677 ] [ 0.780792 0.16097 0.432578 ] [ 0.16097 0.219208 0.567422 ] [ 0.719208 0.33903 0.932578 ] [ 0.199818 0.035008 0.714274 ] [ 0.854814 0.213497 0.078323 ] [ 0.951292 0.09992 0.589869 ] [ 0.09992 0.048708 0.410131 ] [ 0.951292 0.59992 0.660131 ] [ 0.90008 0.451292 0.839869 ] [ 0.803432 0.031719 0.229511 ] [ 0.552253 0.59644 0.592424 ] [ 0.713497 0.145186 0.828323 ] [ 0.048708 0.90008 0.589869 ] [ 0.09644 0.447747 0.342424 ] [ 0.83903 0.280792 0.682578 ] [ 0.199818 0.535008 0.535726 ] [ 0.447747 0.90356 0.657576 ] [ 0.535008 0.300182 0.785726 ] [ 0.90356 0.552253 0.342424 ] [ 0.048708 0.40008 0.660131 ] [ 0.031719 0.196568 0.770489 ] [ 0.145186 0.286503 0.171677 ] [ 0.90356 0.052253 0.907576 ] [ 0.286503 0.854814 0.828323 ] [ 0.196568 0.468281 0.020489 ] [ 0.031719 0.696568 0.479511 ] [ 0.59992 0.048708 0.339869 ] [ 0.16097 0.719208 0.682578 ] [ 0.947747 0.90356 0.092424 ] [ 0.464992 0.199818 0.464274 ] [ 0.968281 0.303432 0.479511 ] [ 0.303432 0.031719 0.520489 ] [ 0.035008 0.300182 0.964274 ] [ 0.354814 0.213497 0.671677 ] [ 0.645186 0.286503 0.578323 ] [ 0.286503 0.354814 0.421677 ] [ 0.219208 0.33903 0.817422 ] [ 0.09644 0.947747 0.907576 ] [ 0.964992 0.199818 0.285726 ] [ 0.800182 0.464992 0.535726 ] [ 0.40008 0.451292 0.910131 ] [ 0.83903 0.780792 0.567422 ] [ 0.696568 0.468281 0.729511 ] [ 0.052253 0.59644 0.157576 ] [ 0.800182 0.964992 0.714274 ] [ 0.280792 0.16097 0.317422 ] [ 0.968281 0.803432 0.770489 ] [ 0.213497 0.145186 0.921677 ] [ 0.280792 0.66097 0.932578 ] [ 0.66097 0.719208 0.067422 ] [ 0.219208 0.83903 0.432578 ] [ 0.699818 0.535008 0.214274 ] [ 0.354814 0.713497 0.578323 ] [ 0.451292 0.59992 0.089869 ] [ 0.59992 0.548708 0.910131 ] [ 0.451292 0.09992 0.160131 ] [ 0.40008 0.951292 0.339869 ] [ 0.303432 0.531719 0.729511 ] [ 0.052253 0.09644 0.092424 ] [ 0.213497 0.645186 0.328323 ] [ 0.548708 0.40008 0.089869 ] [ 0.59644 0.947747 0.842424 ] [ 0.33903 0.780792 0.182578 ] [ 0.699818 0.035008 0.035726 ] [ 0.947747 0.40356 0.157576 ] [ 0.035008 0.800182 0.285726 ] [ 0.40356 0.052253 0.842424 ] [ 0.548708 0.90008 0.160131 ] [ 0.531719 0.696568 0.270489 ] [ 0.645186 0.786503 0.671677 ] [ 0.40356 0.552253 0.407576 ] [ 0.786503 0.354814 0.328323 ] [ 0.696568 0.968281 0.520489 ] [ 0.531719 0.196568 0.979511 ] [ 0.09992 0.548708 0.839869 ] [ 0.66097 0.219208 0.182578 ] [ 0.447747 0.40356 0.592424 ] [ 0.964992 0.699818 0.964274 ] [ 0.468281 0.803432 0.979511 ] [ 0.803432 0.531719 0.020489 ] [ 0.535008 0.800182 0.464274 ] [ 0.854814 0.713497 0.171677 ] [ 0.145186 0.786503 0.078323 ] [ 0.786503 0.854814 0.921677 ] [ 0.719208 0.83903 0.317422 ] [ 0.59644 0.447747 0.407576 ] [ 0.464992 0.699818 0.785726 ] [ 0.300182 0.964992 0.035726 ] [ 0.90008 0.951292 0.410131 ] [ 0.33903 0.280792 0.067422 ] [ 0.196568 0.968281 0.229511 ] [ 0.552253 0.09644 0.657576 ] [ 0.300182 0.464992 0.214274 ] [ 0.780792 0.66097 0.817422 ] [ 0.468281 0.303432 0.270489 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "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" "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" "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" 12.46855647 "source-unit" "angstrom" } "c" { "source-value" 12.50390993 "source-unit" "angstrom" } }