{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.873869 0.848678 0.296974 ] [ 0.126131 0.348678 0.203026 ] [ 0.126131 0.151322 0.703026 ] [ 0.873869 0.651322 0.796974 ] [ 0.560669 0.511128 0.894657 ] [ 0.439331 0.011128 0.605343 ] [ 0.439331 0.488872 0.105343 ] [ 0.560669 0.988872 0.394657 ] [ 0.187596 0.031845 0.351195 ] [ 0.812404 0.531845 0.148805 ] [ 0.812404 0.968155 0.648805 ] [ 0.187596 0.468155 0.851195 ] [ 0.383221 0.152645 0.95326 ] [ 0.616779 0.652645 0.54674 ] [ 0.616779 0.847355 0.04674 ] [ 0.383221 0.347355 0.45326 ] [ 0.933226 0.0261 0.105457 ] [ 0.066774 0.5261 0.394543 ] [ 0.066774 0.9739 0.894543 ] [ 0.933226 0.4739 0.605457 ] [ 0.320964 0.99168 0.137945 ] [ 0.679036 0.49168 0.362055 ] [ 0.679036 0.00832 0.862055 ] [ 0.320964 0.50832 0.637945 ] [ 0.874791 0.359639 0.958546 ] [ 0.125209 0.859639 0.541454 ] [ 0.125209 0.640361 0.041454 ] [ 0.874791 0.140361 0.458546 ] [ 0.637844 0.346217 0.709511 ] [ 0.362156 0.846217 0.790489 ] [ 0.362156 0.653783 0.290489 ] [ 0.637844 0.153783 0.209511 ] [ 0.871699 0.778136 0.477003 ] [ 0.128301 0.278136 0.022997 ] [ 0.128301 0.221864 0.522997 ] [ 0.871699 0.721864 0.977003 ] [ 0.406556 0.289615 0.273991 ] [ 0.593444 0.789615 0.226009 ] [ 0.593444 0.710385 0.726009 ] [ 0.406556 0.210385 0.773991 ] [ 0.651225 0.237033 0.039882 ] [ 0.348775 0.737033 0.460118 ] [ 0.348775 0.762967 0.960118 ] [ 0.651225 0.262967 0.539882 ] [ 0.87783 0.241971 0.292786 ] [ 0.12217 0.741971 0.207214 ] [ 0.12217 0.758029 0.707214 ] [ 0.87783 0.258029 0.792786 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "In" "In" "In" "In" "In" "In" "In" "In" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.80204231861 "source-unit" "angstrom" } "b" { "source-value" 7.60370095 "source-unit" "angstrom" } "c" { "source-value" 15.8912630242 "source-unit" "angstrom" } "beta" { "source-value" 92.8332472995 "source-unit" "degree" } }