{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.749132 0.151088 0.25 ] [ 0.250868 0.848912 0.75 ] [ 0.750868 0.651088 0.25 ] [ 0.249132 0.348912 0.75 ] [ 0.207065 0.663102 0.998435 ] [ 0.707065 0.836898 0.498435 ] [ 0.792935 0.336898 0.498435 ] [ 0.707065 0.836898 0.001565 ] [ 0.292935 0.163102 0.501565 ] [ 0.207065 0.663102 0.501565 ] [ 0.792935 0.336898 0.001565 ] [ 0.292935 0.163102 0.998435 ] [ 0.704385 0.589113 0.619778 ] [ 0.295615 0.410887 0.380222 ] [ 0.204385 0.910887 0.119778 ] [ 0.795615 0.089113 0.880222 ] [ 0.295615 0.410887 0.119778 ] [ 0.204385 0.910887 0.380222 ] [ 0.795615 0.089113 0.619778 ] [ 0.704385 0.589113 0.880222 ] [ 0.634298 0.189288 0.966656 ] [ 0.284757 0.069555 0.110757 ] [ 0.365702 0.810712 0.466656 ] [ 0.865702 0.689288 0.966656 ] [ 0.634298 0.189288 0.533344 ] [ 0.215243 0.569555 0.110757 ] [ 0.135671 0.11101 0.610472 ] [ 0.715243 0.930445 0.889243 ] [ 0.699497 0.143241 0.75 ] [ 0.284757 0.069555 0.389243 ] [ 0.784757 0.430445 0.610757 ] [ 0.364329 0.61101 0.889528 ] [ 0.300503 0.856759 0.25 ] [ 0.134298 0.310712 0.466656 ] [ 0.635671 0.38899 0.110472 ] [ 0.784757 0.430445 0.889243 ] [ 0.135671 0.11101 0.889528 ] [ 0.215243 0.569555 0.389243 ] [ 0.800503 0.643241 0.75 ] [ 0.715243 0.930445 0.610757 ] [ 0.364329 0.61101 0.610472 ] [ 0.865702 0.689288 0.533344 ] [ 0.199497 0.356759 0.25 ] [ 0.864329 0.88899 0.110472 ] [ 0.635671 0.38899 0.389528 ] [ 0.365702 0.810712 0.033344 ] [ 0.864329 0.88899 0.389528 ] [ 0.134298 0.310712 0.033344 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 4.73654132 "source-unit" "angstrom" } "b" { "source-value" 9.91903586 "source-unit" "angstrom" } "c" { "source-value" 11.85051759 "source-unit" "angstrom" } }