{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmn" } "basis-atom-coordinates" { "source-value" [ [ 0.750175 0.188097 0.810651 ] [ 0.249825 0.188097 0.810651 ] [ 0.748493 0.602743 0.885823 ] [ 0.251507 0.602743 0.885823 ] [ 0.250357 0.309987 0 ] [ 0.747225 0.950651 0 ] [ 0.749643 0.309987 0 ] [ 0.252775 0.950651 0 ] [ 0.748493 0.602743 0.114177 ] [ 0.251507 0.602743 0.114177 ] [ 0.750175 0.188097 0.189349 ] [ 0.249825 0.188097 0.189349 ] [ 0.250175 0.811903 0.310651 ] [ 0.749825 0.811903 0.310651 ] [ 0.248493 0.397257 0.385823 ] [ 0.751507 0.397257 0.385823 ] [ 0.750357 0.690013 0.5 ] [ 0.752775 0.049349 0.5 ] [ 0.247225 0.049349 0.5 ] [ 0.249643 0.690013 0.5 ] [ 0.248493 0.397257 0.614177 ] [ 0.751507 0.397257 0.614177 ] [ 0.250175 0.811903 0.689349 ] [ 0.749825 0.811903 0.689349 ] [ 0 0.497779 0.749888 ] [ 0 0.905249 0.841522 ] [ 0 0.905249 0.158478 ] [ 0 0.497779 0.250112 ] [ 0.5 0.502221 0.249888 ] [ 0.5 0.094751 0.341522 ] [ 0.5 0.094751 0.658478 ] [ 0.5 0.502221 0.750112 ] [ 0.25 0 0.75 ] [ 0.75 0 0.75 ] [ 0.263186 0.669232 0.774661 ] [ 0.736814 0.669232 0.774661 ] [ 0.5 0.18916 0.803925 ] [ 0 0.175722 0.8155 ] [ 0 0.594826 0.876387 ] [ 0.251426 0.379258 0.881306 ] [ 0.748574 0.379258 0.881306 ] [ 0.5 0.599611 0.888177 ] [ 0.762147 0.805157 0.918106 ] [ 0.237853 0.805157 0.918106 ] [ 0.259065 0.12564 0.92466 ] [ 0.740935 0.12564 0.92466 ] [ 0.5 0.315771 0 ] [ 0.758976 0.540499 0 ] [ 0 0.966106 0 ] [ 0 0.304699 0 ] [ 0.5 0.944573 0 ] [ 0.241024 0.540499 0 ] [ 0.259065 0.12564 0.07534 ] [ 0.740935 0.12564 0.07534 ] [ 0.762147 0.805157 0.081894 ] [ 0.237853 0.805157 0.081894 ] [ 0.5 0.599611 0.111823 ] [ 0.251426 0.379258 0.118694 ] [ 0.748574 0.379258 0.118694 ] [ 0 0.594826 0.123613 ] [ 0 0.175722 0.1845 ] [ 0.5 0.18916 0.196075 ] [ 0.263186 0.669232 0.225339 ] [ 0.736814 0.669232 0.225339 ] [ 0.25 0 0.25 ] [ 0.75 0 0.25 ] [ 0.763186 0.330768 0.274661 ] [ 0.236814 0.330768 0.274661 ] [ 0 0.81084 0.303925 ] [ 0.5 0.824278 0.3155 ] [ 0.5 0.405174 0.376387 ] [ 0.751426 0.620742 0.381306 ] [ 0.248574 0.620742 0.381306 ] [ 0 0.400389 0.388177 ] [ 0.262147 0.194843 0.418106 ] [ 0.737853 0.194843 0.418106 ] [ 0.759065 0.87436 0.42466 ] [ 0.240935 0.87436 0.42466 ] [ 0.258976 0.459501 0.5 ] [ 0.5 0.033894 0.5 ] [ 0.5 0.695301 0.5 ] [ 0.741024 0.459501 0.5 ] [ 0 0.684229 0.5 ] [ 0 0.055427 0.5 ] [ 0.759065 0.87436 0.57534 ] [ 0.240935 0.87436 0.57534 ] [ 0.262147 0.194843 0.581894 ] [ 0.737853 0.194843 0.581894 ] [ 0 0.400389 0.611823 ] [ 0.751426 0.620742 0.618694 ] [ 0.248574 0.620742 0.618694 ] [ 0.5 0.405174 0.623613 ] [ 0.5 0.824278 0.6845 ] [ 0 0.81084 0.696075 ] [ 0.763186 0.330768 0.725339 ] [ 0.236814 0.330768 0.725339 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "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" 7.88279045 "source-unit" "angstrom" } "b" { "source-value" 9.17149324 "source-unit" "angstrom" } "c" { "source-value" 17.1600149 "source-unit" "angstrom" } }