{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "P4_132" } "basis-atom-coordinates" { "source-value" [ [ 0.375 0.955667 0.794333 ] [ 0.875 0.544333 0.205667 ] [ 0.044333 0.294333 0.125 ] [ 0.955667 0.794333 0.375 ] [ 0.205667 0.875 0.544333 ] [ 0.294333 0.125 0.044333 ] [ 0.455667 0.705667 0.625 ] [ 0.794333 0.375 0.955667 ] [ 0.705667 0.625 0.455667 ] [ 0.544333 0.205667 0.875 ] [ 0.625 0.455667 0.705667 ] [ 0.125 0.044333 0.294333 ] [ 0.875 0.125 0.625 ] [ 0.125 0.625 0.875 ] [ 0.625 0.875 0.125 ] [ 0.375 0.375 0.375 ] [ 0.068316 0.358039 0.854073 ] [ 0.895927 0.391961 0.681684 ] [ 0.358039 0.854073 0.068316 ] [ 0.858039 0.645927 0.931684 ] [ 0.641961 0.354073 0.431684 ] [ 0.645927 0.931684 0.858039 ] [ 0.431684 0.641961 0.354073 ] [ 0.931684 0.858039 0.645927 ] [ 0.854073 0.068316 0.358039 ] [ 0.604073 0.608039 0.181684 ] [ 0.354073 0.431684 0.641961 ] [ 0.145927 0.568316 0.141961 ] [ 0.818316 0.104073 0.891961 ] [ 0.395927 0.108039 0.318316 ] [ 0.104073 0.891961 0.818316 ] [ 0.681684 0.895927 0.391961 ] [ 0.318316 0.395927 0.108039 ] [ 0.891961 0.818316 0.104073 ] [ 0.391961 0.681684 0.895927 ] [ 0.141961 0.145927 0.568316 ] [ 0.181684 0.604073 0.608039 ] [ 0.108039 0.318316 0.395927 ] [ 0.608039 0.181684 0.604073 ] [ 0.017214 0.017214 0.017214 ] [ 0.267214 0.232786 0.767214 ] [ 0.767214 0.267214 0.232786 ] [ 0.232786 0.767214 0.267214 ] [ 0.482786 0.982786 0.517214 ] [ 0.517214 0.482786 0.982786 ] [ 0.982786 0.517214 0.482786 ] [ 0.732786 0.732786 0.732786 ] [ 0.568316 0.141961 0.145927 ] [ 0.662557 0.662557 0.662557 ] [ 0.912557 0.587443 0.412557 ] [ 0.587443 0.412557 0.912557 ] [ 0.412557 0.912557 0.587443 ] [ 0.162557 0.837443 0.337443 ] [ 0.837443 0.337443 0.162557 ] [ 0.337443 0.162557 0.837443 ] [ 0.087443 0.087443 0.087443 ] [ 0.4366 0.511331 0.683282 ] [ 0.9366 0.988669 0.316718 ] [ 0.511331 0.683282 0.4366 ] [ 0.488669 0.183282 0.0634 ] [ 0.683282 0.4366 0.511331 ] [ 0.816718 0.5634 0.011331 ] [ 0.1866 0.933282 0.738669 ] [ 0.6866 0.566718 0.261331 ] [ 0.8134 0.433282 0.761331 ] [ 0.566718 0.261331 0.6866 ] [ 0.761331 0.8134 0.433282 ] [ 0.261331 0.6866 0.566718 ] [ 0.933282 0.738669 0.1866 ] [ 0.738669 0.1866 0.933282 ] [ 0.433282 0.761331 0.8134 ] [ 0.066718 0.238669 0.3134 ] [ 0.238669 0.3134 0.066718 ] [ 0.316718 0.9366 0.988669 ] [ 0.183282 0.0634 0.488669 ] [ 0.011331 0.816718 0.5634 ] [ 0.988669 0.316718 0.9366 ] [ 0.0634 0.488669 0.183282 ] [ 0.5634 0.011331 0.816718 ] [ 0.3134 0.066718 0.238669 ] [ 0.625 0.234322 0.484322 ] [ 0.765678 0.984322 0.875 ] [ 0.741139 0.324581 0.345969 ] [ 0.484322 0.625 0.234322 ] [ 0.234322 0.484322 0.625 ] [ 0.515678 0.125 0.265678 ] [ 0.984322 0.875 0.765678 ] [ 0.734322 0.015678 0.375 ] [ 0.265678 0.515678 0.125 ] [ 0.875 0.765678 0.984322 ] [ 0.375 0.734322 0.015678 ] [ 0.125 0.265678 0.515678 ] [ 0.324581 0.345969 0.741139 ] [ 0.824581 0.154031 0.258861 ] [ 0.345969 0.741139 0.324581 ] [ 0.654031 0.241139 0.175419 ] [ 0.041606 0.120378 0.635191 ] [ 0.291606 0.614809 0.870378 ] [ 0.791606 0.885191 0.129622 ] [ 0.385191 0.370378 0.208394 ] [ 0.614809 0.870378 0.291606 ] [ 0.129622 0.791606 0.885191 ] [ 0.370378 0.208394 0.385191 ] [ 0.635191 0.041606 0.120378 ] [ 0.120378 0.635191 0.041606 ] [ 0.379622 0.364809 0.541606 ] [ 0.135191 0.458394 0.879622 ] [ 0.879622 0.135191 0.458394 ] [ 0.864809 0.958394 0.620378 ] [ 0.364809 0.541606 0.379622 ] [ 0.620378 0.864809 0.958394 ] [ 0.541606 0.379622 0.364809 ] [ 0.958394 0.620378 0.864809 ] [ 0.458394 0.879622 0.135191 ] [ 0.870378 0.291606 0.614809 ] [ 0.629622 0.708394 0.114809 ] [ 0.885191 0.129622 0.791606 ] [ 0.114809 0.629622 0.708394 ] [ 0.208394 0.385191 0.370378 ] [ 0.708394 0.114809 0.629622 ] [ 0.425419 0.008861 0.404031 ] [ 0.675419 0.845969 0.758861 ] [ 0.175419 0.654031 0.241139 ] [ 0.154031 0.258861 0.824581 ] [ 0.845969 0.758861 0.675419 ] [ 0.241139 0.175419 0.654031 ] [ 0.258861 0.824581 0.154031 ] [ 0.404031 0.425419 0.008861 ] [ 0.008861 0.404031 0.425419 ] [ 0.491139 0.595969 0.925419 ] [ 0.904031 0.074581 0.991139 ] [ 0.991139 0.904031 0.074581 ] [ 0.095969 0.574581 0.508861 ] [ 0.595969 0.925419 0.491139 ] [ 0.508861 0.095969 0.574581 ] [ 0.925419 0.491139 0.595969 ] [ 0.574581 0.508861 0.095969 ] [ 0.074581 0.991139 0.904031 ] [ 0.758861 0.675419 0.845969 ] [ 0.015678 0.375 0.734322 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 12.192526 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.037017466357143 "source-unit" "eV" } }