{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.25 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.75 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.262813 0 0.75 ] [ 0.105613 0.125 0.855613 ] [ 0.75 0.487187 0 ] [ 0.762813 0 0.75 ] [ 0.75 0.987187 0 ] [ 0.144387 0.394387 0.125 ] [ 0.855613 0.894387 0.375 ] [ 0.237187 0 0.25 ] [ 0.355613 0.894387 0.125 ] [ 0.875 0.144387 0.894387 ] [ 0.644387 0.105613 0.875 ] [ 0.25 0.512813 0 ] [ 0.25 0.012813 0 ] [ 0 0.25 0.512813 ] [ 0 0.25 0.237187 ] [ 0.894387 0.375 0.855613 ] [ 0 0.25 0.737187 ] [ 0 0.75 0.762813 ] [ 0.875 0.644387 0.105613 ] [ 0.394387 0.125 0.144387 ] [ 0.012813 0 0.25 ] [ 0.105613 0.625 0.144387 ] [ 0.25 0.237187 0 ] [ 0.25 0.737187 0 ] [ 0.125 0.144387 0.394387 ] [ 0.144387 0.894387 0.875 ] [ 0.75 0.262813 0 ] [ 0.737187 0 0.25 ] [ 0.605613 0.875 0.855613 ] [ 0.625 0.144387 0.105613 ] [ 0.125 0.855613 0.105613 ] [ 0.987187 0 0.75 ] [ 0.487187 0 0.75 ] [ 0 0.75 0.987187 ] [ 0.144387 0.105613 0.625 ] [ 0.375 0.855613 0.894387 ] [ 0.125 0.355613 0.894387 ] [ 0.894387 0.875 0.144387 ] [ 0.512813 0 0.25 ] [ 0.855613 0.605613 0.875 ] [ 0.75 0.762813 0 ] [ 0.105613 0.875 0.644387 ] [ 0 0.75 0.487187 ] [ 0 0.75 0.262813 ] [ 0.875 0.855613 0.605613 ] [ 0.894387 0.125 0.355613 ] [ 0 0.25 0.012813 ] [ 0.855613 0.105613 0.125 ] [ 0.762813 0.5 0.25 ] [ 0.605613 0.625 0.355613 ] [ 0.25 0.987187 0.5 ] [ 0.262813 0.5 0.25 ] [ 0.25 0.487187 0.5 ] [ 0.644387 0.894387 0.625 ] [ 0.355613 0.394387 0.875 ] [ 0.737187 0.5 0.75 ] [ 0.855613 0.394387 0.625 ] [ 0.375 0.644387 0.394387 ] [ 0.144387 0.605613 0.375 ] [ 0.75 0.012813 0.5 ] [ 0.75 0.512813 0.5 ] [ 0.5 0.75 0.012813 ] [ 0.5 0.75 0.737187 ] [ 0.394387 0.875 0.355613 ] [ 0.5 0.75 0.237187 ] [ 0.5 0.25 0.262813 ] [ 0.375 0.144387 0.605613 ] [ 0.894387 0.625 0.644387 ] [ 0.512813 0.5 0.75 ] [ 0.605613 0.125 0.644387 ] [ 0.75 0.737187 0.5 ] [ 0.75 0.237187 0.5 ] [ 0.625 0.644387 0.894387 ] [ 0.644387 0.394387 0.375 ] [ 0.25 0.762813 0.5 ] [ 0.237187 0.5 0.75 ] [ 0.105613 0.375 0.355613 ] [ 0.125 0.644387 0.605613 ] [ 0.625 0.355613 0.605613 ] [ 0.487187 0.5 0.25 ] [ 0.987187 0.5 0.25 ] [ 0.5 0.25 0.487187 ] [ 0.644387 0.605613 0.125 ] [ 0.875 0.355613 0.394387 ] [ 0.625 0.855613 0.394387 ] [ 0.394387 0.375 0.644387 ] [ 0.012813 0.5 0.75 ] [ 0.355613 0.105613 0.375 ] [ 0.25 0.262813 0.5 ] [ 0.605613 0.375 0.144387 ] [ 0.5 0.25 0.987187 ] [ 0.5 0.25 0.762813 ] [ 0.375 0.355613 0.105613 ] [ 0.394387 0.625 0.855613 ] [ 0.5 0.75 0.512813 ] [ 0.355613 0.605613 0.625 ] [ 0.125 0.125 0.125 ] [ 0.625 0.375 0.875 ] [ 0.875 0.875 0.875 ] [ 0.125 0.625 0.875 ] [ 0.875 0.625 0.375 ] [ 0.375 0.875 0.625 ] [ 0.875 0.125 0.625 ] [ 0.625 0.875 0.125 ] [ 0.625 0.625 0.625 ] [ 0.125 0.875 0.375 ] [ 0.375 0.375 0.375 ] [ 0.625 0.125 0.375 ] [ 0.375 0.125 0.875 ] [ 0.875 0.375 0.125 ] [ 0.375 0.625 0.125 ] [ 0.125 0.375 0.625 ] [ 0.000949 0.651453 0.062086 ] [ 0.937914 0.500949 0.848547 ] [ 0.598547 0.749051 0.812086 ] [ 0.375 0.76904 0.98096 ] [ 0.812086 0.098547 0.250949 ] [ 0.062086 0.499051 0.151453 ] [ 0.062086 0.999051 0.848547 ] [ 0.23096 0.98096 0.875 ] [ 0.098547 0.250949 0.812086 ] [ 0.901453 0.749051 0.187914 ] [ 0.76904 0.01904 0.125 ] [ 0.187914 0.098547 0.750949 ] [ 0.098547 0.750949 0.187914 ] [ 0.76904 0.51904 0.875 ] [ 0.937914 0.000949 0.151453 ] [ 0.187914 0.401453 0.250949 ] [ 0.901453 0.249051 0.812086 ] [ 0.249051 0.187914 0.598547 ] [ 0.500949 0.348547 0.062086 ] [ 0.750949 0.187914 0.098547 ] [ 0.651453 0.062086 0.000949 ] [ 0.651453 0.937914 0.499051 ] [ 0.875 0.76904 0.51904 ] [ 0.249051 0.812086 0.901453 ] [ 0.062086 0.500949 0.348547 ] [ 0.151453 0.062086 0.499051 ] [ 0.01904 0.125 0.76904 ] [ 0.999051 0.848547 0.062086 ] [ 0.125 0.23096 0.48096 ] [ 0.151453 0.937914 0.000949 ] [ 0.76904 0.98096 0.375 ] [ 0.750949 0.812086 0.401453 ] [ 0.26904 0.98096 0.125 ] [ 0.401453 0.250949 0.187914 ] [ 0.187914 0.598547 0.249051 ] [ 0.848547 0.062086 0.999051 ] [ 0.187914 0.901453 0.749051 ] [ 0.937914 0.499051 0.651453 ] [ 0.875 0.73096 0.01904 ] [ 0.848547 0.937914 0.500949 ] [ 0.98096 0.875 0.23096 ] [ 0.500949 0.848547 0.937914 ] [ 0.625 0.23096 0.01904 ] [ 0.499051 0.651453 0.937914 ] [ 0.401453 0.750949 0.812086 ] [ 0.749051 0.812086 0.598547 ] [ 0.51904 0.875 0.76904 ] [ 0.999051 0.348547 0.937914 ] [ 0.812086 0.598547 0.749051 ] [ 0.937914 0.999051 0.348547 ] [ 0.812086 0.401453 0.750949 ] [ 0.348547 0.937914 0.999051 ] [ 0.250949 0.812086 0.098547 ] [ 0.23096 0.01904 0.625 ] [ 0.348547 0.062086 0.500949 ] [ 0.125 0.76904 0.01904 ] [ 0.000949 0.151453 0.937914 ] [ 0.812086 0.901453 0.249051 ] [ 0.23096 0.48096 0.125 ] [ 0.01904 0.625 0.23096 ] [ 0.98096 0.125 0.26904 ] [ 0.125 0.26904 0.98096 ] [ 0.875 0.23096 0.98096 ] [ 0.598547 0.249051 0.187914 ] [ 0.98096 0.375 0.76904 ] [ 0.01904 0.875 0.73096 ] [ 0.062086 0.000949 0.651453 ] [ 0.48096 0.125 0.23096 ] [ 0.749051 0.187914 0.901453 ] [ 0.499051 0.151453 0.062086 ] [ 0.250949 0.187914 0.401453 ] [ 0.73096 0.01904 0.875 ] [ 0.500949 0.151453 0.562086 ] [ 0.437914 0.000949 0.348547 ] [ 0.098547 0.249051 0.312086 ] [ 0.875 0.26904 0.48096 ] [ 0.312086 0.598547 0.750949 ] [ 0.562086 0.999051 0.651453 ] [ 0.562086 0.499051 0.348547 ] [ 0.73096 0.48096 0.375 ] [ 0.598547 0.750949 0.312086 ] [ 0.401453 0.249051 0.687914 ] [ 0.26904 0.51904 0.625 ] [ 0.687914 0.598547 0.250949 ] [ 0.598547 0.250949 0.687914 ] [ 0.26904 0.01904 0.375 ] [ 0.437914 0.500949 0.651453 ] [ 0.687914 0.901453 0.750949 ] [ 0.401453 0.749051 0.312086 ] [ 0.749051 0.687914 0.098547 ] [ 0.000949 0.848547 0.562086 ] [ 0.250949 0.687914 0.598547 ] [ 0.151453 0.562086 0.500949 ] [ 0.151453 0.437914 0.999051 ] [ 0.375 0.26904 0.01904 ] [ 0.749051 0.312086 0.401453 ] [ 0.562086 0.000949 0.848547 ] [ 0.651453 0.562086 0.999051 ] [ 0.51904 0.625 0.26904 ] [ 0.499051 0.348547 0.562086 ] [ 0.625 0.73096 0.98096 ] [ 0.651453 0.437914 0.500949 ] [ 0.26904 0.48096 0.875 ] [ 0.250949 0.312086 0.901453 ] [ 0.76904 0.48096 0.625 ] [ 0.901453 0.750949 0.687914 ] [ 0.687914 0.098547 0.749051 ] [ 0.348547 0.562086 0.499051 ] [ 0.687914 0.401453 0.249051 ] [ 0.437914 0.999051 0.151453 ] [ 0.375 0.23096 0.51904 ] [ 0.348547 0.437914 0.000949 ] [ 0.48096 0.375 0.73096 ] [ 0.000949 0.348547 0.437914 ] [ 0.125 0.73096 0.51904 ] [ 0.999051 0.151453 0.437914 ] [ 0.901453 0.250949 0.312086 ] [ 0.249051 0.312086 0.098547 ] [ 0.01904 0.375 0.26904 ] [ 0.499051 0.848547 0.437914 ] [ 0.312086 0.098547 0.249051 ] [ 0.437914 0.499051 0.848547 ] [ 0.312086 0.901453 0.250949 ] [ 0.848547 0.437914 0.499051 ] [ 0.750949 0.312086 0.598547 ] [ 0.73096 0.51904 0.125 ] [ 0.848547 0.562086 0.000949 ] [ 0.625 0.26904 0.51904 ] [ 0.500949 0.651453 0.437914 ] [ 0.312086 0.401453 0.749051 ] [ 0.73096 0.98096 0.625 ] [ 0.51904 0.125 0.73096 ] [ 0.48096 0.625 0.76904 ] [ 0.625 0.76904 0.48096 ] [ 0.375 0.73096 0.48096 ] [ 0.098547 0.749051 0.687914 ] [ 0.48096 0.875 0.26904 ] [ 0.51904 0.375 0.23096 ] [ 0.562086 0.500949 0.151453 ] [ 0.98096 0.625 0.73096 ] [ 0.249051 0.687914 0.401453 ] [ 0.999051 0.651453 0.562086 ] [ 0.750949 0.687914 0.901453 ] [ 0.23096 0.51904 0.375 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.5068944943 "source-unit" "angstrom" } }