{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.959118 0.75 ] [ 0.5 0.040882 0.25 ] [ 0 0.081881 0.75 ] [ 0 0.918119 0.25 ] [ 0.5 0.141616 0.947659 ] [ 0.5 0.858384 0.052341 ] [ 0.5 0.858384 0.447659 ] [ 0.5 0.141616 0.552341 ] [ 0 0.912376 0.921857 ] [ 0 0.087624 0.078143 ] [ 0 0.087624 0.421857 ] [ 0 0.912376 0.578143 ] [ 0 0.459118 0.75 ] [ 0 0.540882 0.25 ] [ 0.5 0.581881 0.75 ] [ 0.5 0.418119 0.25 ] [ 0 0.641616 0.947659 ] [ 0 0.358384 0.052341 ] [ 0 0.358384 0.447659 ] [ 0 0.641616 0.552341 ] [ 0.5 0.412376 0.921857 ] [ 0.5 0.587624 0.078143 ] [ 0.5 0.587624 0.421857 ] [ 0.5 0.412376 0.578143 ] [ 0 0.188344 0.75 ] [ 0 0.811656 0.25 ] [ 0 0.803131 0.75 ] [ 0 0.196869 0.25 ] [ 0.5 0.135597 0.75 ] [ 0.5 0.864403 0.25 ] [ 0.5 0.13766 0.149958 ] [ 0.5 0.86234 0.850042 ] [ 0.5 0.86234 0.649958 ] [ 0.5 0.13766 0.350042 ] [ 0.5 0.240584 0.061627 ] [ 0.5 0.759416 0.938373 ] [ 0.5 0.759416 0.561627 ] [ 0.5 0.240584 0.438373 ] [ 0.5 0.039887 0.886581 ] [ 0.5 0.960113 0.113419 ] [ 0.5 0.960113 0.386581 ] [ 0.5 0.039887 0.613419 ] [ 0 0.9819 0.092249 ] [ 0 0.0181 0.907751 ] [ 0 0.0181 0.592249 ] [ 0 0.9819 0.407751 ] [ 0.765816 0.01503 0.75 ] [ 0.765816 0.98497 0.25 ] [ 0.234184 0.98497 0.25 ] [ 0.234184 0.01503 0.75 ] [ 0.811355 0.900268 0.75 ] [ 0.811355 0.099732 0.25 ] [ 0.188645 0.099732 0.25 ] [ 0.188645 0.900268 0.75 ] [ 0.309632 0.053713 0.0683 ] [ 0.309632 0.946287 0.9317 ] [ 0.690368 0.946287 0.5683 ] [ 0.690368 0.053713 0.4317 ] [ 0.690368 0.946287 0.9317 ] [ 0.690368 0.053713 0.0683 ] [ 0.309632 0.053713 0.4317 ] [ 0.309632 0.946287 0.5683 ] [ 0.806608 0.828407 0.932817 ] [ 0.806608 0.171593 0.067183 ] [ 0.193392 0.171593 0.432817 ] [ 0.193392 0.828407 0.567183 ] [ 0.193392 0.171593 0.067183 ] [ 0.193392 0.828407 0.932817 ] [ 0.806608 0.828407 0.567183 ] [ 0.806608 0.171593 0.432817 ] [ 0.316274 0.218234 0.8744 ] [ 0.316274 0.781766 0.1256 ] [ 0.683726 0.781766 0.3744 ] [ 0.683726 0.218234 0.6256 ] [ 0.683726 0.781766 0.1256 ] [ 0.683726 0.218234 0.8744 ] [ 0.316274 0.218234 0.6256 ] [ 0.316274 0.781766 0.3744 ] [ 0.809286 0.889017 0.106567 ] [ 0.809286 0.110983 0.893433 ] [ 0.190714 0.110983 0.606567 ] [ 0.190714 0.889017 0.393433 ] [ 0.190714 0.110983 0.893433 ] [ 0.190714 0.889017 0.106567 ] [ 0.809286 0.889017 0.393433 ] [ 0.809286 0.110983 0.606567 ] [ 0.5 0.688344 0.75 ] [ 0.5 0.311656 0.25 ] [ 0.5 0.303131 0.75 ] [ 0.5 0.696869 0.25 ] [ 0 0.635597 0.75 ] [ 0 0.364403 0.25 ] [ 0 0.63766 0.149958 ] [ 0 0.36234 0.850042 ] [ 0 0.36234 0.649958 ] [ 0 0.63766 0.350042 ] [ 0 0.740584 0.061627 ] [ 0 0.259416 0.938373 ] [ 0 0.259416 0.561627 ] [ 0 0.740584 0.438373 ] [ 0 0.539887 0.886581 ] [ 0 0.460113 0.113419 ] [ 0 0.460113 0.386581 ] [ 0 0.539887 0.613419 ] [ 0.5 0.4819 0.092249 ] [ 0.5 0.5181 0.907751 ] [ 0.5 0.5181 0.592249 ] [ 0.5 0.4819 0.407751 ] [ 0.265816 0.51503 0.75 ] [ 0.265816 0.48497 0.25 ] [ 0.734184 0.48497 0.25 ] [ 0.734184 0.51503 0.75 ] [ 0.311355 0.400268 0.75 ] [ 0.311355 0.599732 0.25 ] [ 0.688645 0.599732 0.25 ] [ 0.688645 0.400268 0.75 ] [ 0.809632 0.553713 0.0683 ] [ 0.809632 0.446287 0.9317 ] [ 0.190368 0.446287 0.5683 ] [ 0.190368 0.553713 0.4317 ] [ 0.190368 0.446287 0.9317 ] [ 0.190368 0.553713 0.0683 ] [ 0.809632 0.553713 0.4317 ] [ 0.809632 0.446287 0.5683 ] [ 0.306608 0.328407 0.932817 ] [ 0.306608 0.671593 0.067183 ] [ 0.693392 0.671593 0.432817 ] [ 0.693392 0.328407 0.567183 ] [ 0.693392 0.671593 0.067183 ] [ 0.693392 0.328407 0.932817 ] [ 0.306608 0.328407 0.567183 ] [ 0.306608 0.671593 0.432817 ] [ 0.816274 0.718234 0.8744 ] [ 0.816274 0.281766 0.1256 ] [ 0.183726 0.281766 0.3744 ] [ 0.183726 0.718234 0.6256 ] [ 0.183726 0.281766 0.1256 ] [ 0.183726 0.718234 0.8744 ] [ 0.816274 0.718234 0.6256 ] [ 0.816274 0.281766 0.3744 ] [ 0.309286 0.389017 0.106567 ] [ 0.309286 0.610983 0.893433 ] [ 0.690714 0.610983 0.606567 ] [ 0.690714 0.389017 0.393433 ] [ 0.690714 0.610983 0.893433 ] [ 0.690714 0.389017 0.106567 ] [ 0.309286 0.389017 0.393433 ] [ 0.309286 0.610983 0.606567 ] [ 0.316298 0.785358 0.75 ] [ 0.316298 0.214642 0.25 ] [ 0.683702 0.214642 0.25 ] [ 0.683702 0.785358 0.75 ] [ 0.816298 0.285358 0.75 ] [ 0.816298 0.714642 0.25 ] [ 0.183702 0.714642 0.25 ] [ 0.183702 0.285358 0.75 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.7629674 "source-unit" "angstrom" } "b" { "source-value" 23.83726564 "source-unit" "angstrom" } "c" { "source-value" 12.38853914 "source-unit" "angstrom" } }