{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2cm" } "basis-atom-coordinates" { "source-value" [ [ 0.18631 0.080299 0.25 ] [ 0.18631 0.919701 0.75 ] [ 0.68631 0.580299 0.25 ] [ 0.68631 0.419701 0.75 ] [ 0.718949 0 0 ] [ 0.078739 0.21316 0.529513 ] [ 0.448281 0.152448 0.75 ] [ 0.078739 0.78684 0.470487 ] [ 0.078739 0.78684 0.029513 ] [ 0.448281 0.847552 0.25 ] [ 0.718949 0 0.5 ] [ 0.078739 0.21316 0.970487 ] [ 0.218949 0.5 0 ] [ 0.578739 0.71316 0.529513 ] [ 0.948281 0.652448 0.75 ] [ 0.578739 0.28684 0.470487 ] [ 0.578739 0.28684 0.029513 ] [ 0.948281 0.347552 0.25 ] [ 0.218949 0.5 0.5 ] [ 0.578739 0.71316 0.970487 ] [ 0.869545 0.825137 0.25 ] [ 0.744003 0.121947 0.25 ] [ 0.291219 0 0 ] [ 0.291219 0 0.5 ] [ 0.869545 0.174863 0.75 ] [ 0.744003 0.878053 0.75 ] [ 0.369545 0.325137 0.25 ] [ 0.244003 0.621947 0.25 ] [ 0.791219 0.5 0 ] [ 0.791219 0.5 0.5 ] [ 0.369545 0.674863 0.75 ] [ 0.244003 0.378053 0.75 ] [ 0.82318 0.833448 0.637772 ] [ 0.604336 0.965349 0.75 ] [ 0.396677 0.899469 0.47172 ] [ 0.081337 0 0 ] [ 0.396677 0.899469 0.02828 ] [ 0.764152 0.192787 0.63821 ] [ 0.396677 0.100531 0.97172 ] [ 0.073724 0.148785 0.75 ] [ 0.764152 0.807213 0.36179 ] [ 0.764152 0.192787 0.86179 ] [ 0.82318 0.166552 0.362228 ] [ 0.82318 0.166552 0.137772 ] [ 0.764152 0.807213 0.13821 ] [ 0.604336 0.034651 0.25 ] [ 0.396677 0.100531 0.52828 ] [ 0.081337 0 0.5 ] [ 0.82318 0.833448 0.862228 ] [ 0.073724 0.851215 0.25 ] [ 0.32318 0.333448 0.637772 ] [ 0.104336 0.465349 0.75 ] [ 0.896677 0.399469 0.47172 ] [ 0.581337 0.5 0 ] [ 0.896677 0.399469 0.02828 ] [ 0.264152 0.692787 0.63821 ] [ 0.896677 0.600531 0.97172 ] [ 0.573724 0.648785 0.75 ] [ 0.264152 0.307213 0.36179 ] [ 0.264152 0.692787 0.86179 ] [ 0.32318 0.666552 0.362228 ] [ 0.32318 0.666552 0.137772 ] [ 0.264152 0.307213 0.13821 ] [ 0.104336 0.534651 0.25 ] [ 0.896677 0.600531 0.52828 ] [ 0.581337 0.5 0.5 ] [ 0.32318 0.333448 0.862228 ] [ 0.573724 0.351215 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 6.56838834 "source-unit" "angstrom" } "b" { "source-value" 11.65571308 "source-unit" "angstrom" } "c" { "source-value" 10.72920808 "source-unit" "angstrom" } }