{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pccn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.330998 0.75 ] [ 0.25 0.169002 0.25 ] [ 0.25 0.669002 0.25 ] [ 0.75 0.830998 0.75 ] [ 0.021672 0.488122 0.709739 ] [ 0.478328 0.488122 0.790261 ] [ 0.978328 0.011878 0.209739 ] [ 0.521672 0.011878 0.290261 ] [ 0.978328 0.511878 0.290261 ] [ 0.521672 0.511878 0.209739 ] [ 0.021672 0.988122 0.790261 ] [ 0.478328 0.988122 0.709739 ] [ 0.00649 0.460074 0.811952 ] [ 0.49351 0.460074 0.688048 ] [ 0.99351 0.039926 0.311952 ] [ 0.50649 0.039926 0.188048 ] [ 0.99351 0.539926 0.188048 ] [ 0.50649 0.539926 0.311952 ] [ 0.00649 0.960074 0.688048 ] [ 0.49351 0.960074 0.811952 ] [ 0.863575 0.681873 0.865024 ] [ 0.636425 0.681873 0.634976 ] [ 0.136425 0.818127 0.365024 ] [ 0.363575 0.818127 0.134976 ] [ 0.136425 0.318127 0.134976 ] [ 0.363575 0.318127 0.365024 ] [ 0.863575 0.181873 0.634976 ] [ 0.636425 0.181873 0.865024 ] [ 0.616395 0.696289 0.858641 ] [ 0.883605 0.696289 0.641359 ] [ 0.383605 0.803711 0.358641 ] [ 0.116395 0.803711 0.141359 ] [ 0.383605 0.303711 0.141359 ] [ 0.116395 0.303711 0.358641 ] [ 0.616395 0.196289 0.641359 ] [ 0.883605 0.196289 0.858641 ] [ 0.263566 0.568824 0.955921 ] [ 0.236434 0.568824 0.544079 ] [ 0.736434 0.931176 0.455921 ] [ 0.763566 0.931176 0.044079 ] [ 0.736434 0.431176 0.044079 ] [ 0.763566 0.431176 0.455921 ] [ 0.263566 0.068824 0.544079 ] [ 0.236434 0.068824 0.955921 ] [ 0.40226 0.617581 0.859268 ] [ 0.09774 0.617581 0.640732 ] [ 0.59774 0.882419 0.359268 ] [ 0.90226 0.882419 0.140732 ] [ 0.59774 0.382419 0.140732 ] [ 0.90226 0.382419 0.359268 ] [ 0.40226 0.117581 0.640732 ] [ 0.09774 0.117581 0.859268 ] [ 0.013847 0.532428 0.905902 ] [ 0.486153 0.532428 0.594098 ] [ 0.986153 0.967572 0.405902 ] [ 0.513847 0.967572 0.094098 ] [ 0.986153 0.467572 0.094098 ] [ 0.513847 0.467572 0.405902 ] [ 0.013847 0.032428 0.594098 ] [ 0.486153 0.032428 0.905902 ] [ 0.356616 0.375796 0.970963 ] [ 0.143384 0.375796 0.529037 ] [ 0.643384 0.124204 0.470963 ] [ 0.856616 0.124204 0.029037 ] [ 0.643384 0.624204 0.029037 ] [ 0.856616 0.624204 0.470963 ] [ 0.356616 0.875796 0.529037 ] [ 0.143384 0.875796 0.970963 ] [ 0.965245 0.421054 0.754896 ] [ 0.534755 0.421054 0.745104 ] [ 0.034755 0.078946 0.254896 ] [ 0.465245 0.078946 0.245104 ] [ 0.034755 0.578946 0.245104 ] [ 0.465245 0.578946 0.254896 ] [ 0.965245 0.921054 0.745104 ] [ 0.534755 0.921054 0.754896 ] [ 0.750851 0.743489 0.840834 ] [ 0.749149 0.743489 0.659166 ] [ 0.249149 0.756511 0.340834 ] [ 0.250851 0.756511 0.159166 ] [ 0.249149 0.256511 0.159166 ] [ 0.250851 0.256511 0.340834 ] [ 0.750851 0.243489 0.659166 ] [ 0.749149 0.243489 0.840834 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "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" "I" "I" "I" "I" "I" "I" "I" "I" "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" 6.56898553 "source-unit" "angstrom" } "b" { "source-value" 8.88047109 "source-unit" "angstrom" } "c" { "source-value" 15.88971053 "source-unit" "angstrom" } }