{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.184731 0.25 0.256978 ] [ 0.684731 0.25 0.243022 ] [ 0.815269 0.75 0.743022 ] [ 0.315269 0.75 0.756978 ] [ 0.706884 0.75 0.04647 ] [ 0.206884 0.75 0.45353 ] [ 0.293116 0.25 0.95353 ] [ 0.793116 0.25 0.54647 ] [ 0.419947 0.547596 0.227547 ] [ 0.919947 0.952404 0.272453 ] [ 0.580053 0.047596 0.772453 ] [ 0.080053 0.452404 0.727547 ] [ 0.580053 0.452404 0.772453 ] [ 0.080053 0.047596 0.727547 ] [ 0.419947 0.952404 0.227547 ] [ 0.919947 0.547596 0.272453 ] [ 0.369512 0.75 0.068488 ] [ 0.869512 0.75 0.431512 ] [ 0.630488 0.25 0.931512 ] [ 0.130488 0.25 0.568488 ] [ 0.145446 0.25 0.999335 ] [ 0.645446 0.25 0.500665 ] [ 0.854554 0.75 0.000665 ] [ 0.354554 0.75 0.499335 ] [ 0.433496 0.065828 0.293664 ] [ 0.933496 0.434172 0.206336 ] [ 0.566504 0.565828 0.706336 ] [ 0.066504 0.934172 0.793664 ] [ 0.566504 0.934172 0.706336 ] [ 0.066504 0.565828 0.793664 ] [ 0.433496 0.434172 0.293664 ] [ 0.933496 0.065828 0.206336 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 6.08212073 "source-unit" "angstrom" } "b" { "source-value" 6.95305551 "source-unit" "angstrom" } "c" { "source-value" 9.18649867 "source-unit" "angstrom" } }