{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I23" } "basis-atom-coordinates" { "source-value" [ [ 0.812687 0.00217 0.699444 ] [ 0.187313 0.99783 0.699444 ] [ 0.699444 0.812687 0.00217 ] [ 0.187313 0.00217 0.300556 ] [ 0.699444 0.187313 0.99783 ] [ 0.99783 0.300556 0.812687 ] [ 0.00217 0.699444 0.812687 ] [ 0.00217 0.300556 0.187313 ] [ 0.300556 0.812687 0.99783 ] [ 0.812687 0.99783 0.300556 ] [ 0.300556 0.187313 0.00217 ] [ 0.99783 0.699444 0.187313 ] [ 0.312687 0.50217 0.199444 ] [ 0.687313 0.49783 0.199444 ] [ 0.199444 0.312687 0.50217 ] [ 0.687313 0.50217 0.800556 ] [ 0.199444 0.687313 0.49783 ] [ 0.49783 0.800556 0.312687 ] [ 0.50217 0.199444 0.312687 ] [ 0.50217 0.800556 0.687313 ] [ 0.800556 0.312687 0.49783 ] [ 0.312687 0.49783 0.800556 ] [ 0.800556 0.687313 0.50217 ] [ 0.49783 0.199444 0.687313 ] [ 0.906779 0.76136 0.000695 ] [ 0.156859 0.843141 0.156859 ] [ 0.700172 0.84709 0.61333 ] [ 0 0.594825 0 ] [ 0.404452 0.996579 0.654613 ] [ 0.066681 0.933319 0.933319 ] [ 0.000695 0.906779 0.76136 ] [ 0.15291 0.61333 0.299828 ] [ 0.23864 0.000695 0.093221 ] [ 0 0.5 0.308742 ] [ 0.661673 0.117309 0.202042 ] [ 0.17526 0.82474 0.82474 ] [ 0.61333 0.700172 0.84709 ] [ 0.000695 0.093221 0.23864 ] [ 0.843141 0.843141 0.843141 ] [ 0.702042 0.838327 0.382691 ] [ 0.202042 0.661673 0.117309 ] [ 0.34709 0.88667 0.799828 ] [ 0.161673 0.382691 0.297958 ] [ 0.996579 0.345387 0.595548 ] [ 0.999305 0.093221 0.76136 ] [ 0 0.808742 0.5 ] [ 0.996579 0.654613 0.404452 ] [ 0.093221 0.76136 0.999305 ] [ 0 0.191258 0.5 ] [ 0.76136 0.999305 0.093221 ] [ 0.23864 0.999305 0.906779 ] [ 0.156859 0.156859 0.843141 ] [ 0.5 0 0.191258 ] [ 0.093221 0.23864 0.000695 ] [ 0.906779 0.23864 0.999305 ] [ 0 0 0.405175 ] [ 0.799828 0.34709 0.88667 ] [ 0.117309 0.797958 0.338327 ] [ 0.61333 0.299828 0.15291 ] [ 0.297958 0.161673 0.382691 ] [ 0.82474 0.82474 0.17526 ] [ 0.82474 0.17526 0.82474 ] [ 0.84709 0.61333 0.700172 ] [ 0.382691 0.297958 0.161673 ] [ 0.382691 0.702042 0.838327 ] [ 0.200172 0.65291 0.88667 ] [ 0.845387 0.904452 0.503421 ] [ 0.88667 0.200172 0.65291 ] [ 0.191258 0.5 0 ] [ 0.76136 0.000695 0.906779 ] [ 0.345387 0.595548 0.996579 ] [ 0.503421 0.845387 0.904452 ] [ 0 0 0.594825 ] [ 0.299828 0.15291 0.61333 ] [ 0.999305 0.906779 0.23864 ] [ 0.933319 0.066681 0.933319 ] [ 0.308742 0 0.5 ] [ 0.838327 0.382691 0.702042 ] [ 0.066681 0.066681 0.066681 ] [ 0.595548 0.996579 0.345387 ] [ 0.154613 0.095548 0.503421 ] [ 0.904452 0.503421 0.845387 ] [ 0.405175 0 0 ] [ 0 0.405175 0 ] [ 0.503421 0.154613 0.095548 ] [ 0.117309 0.202042 0.661673 ] [ 0.338327 0.117309 0.797958 ] [ 0.17526 0.17526 0.17526 ] [ 0.933319 0.933319 0.066681 ] [ 0.65291 0.88667 0.200172 ] [ 0.843141 0.156859 0.156859 ] [ 0.797958 0.338327 0.117309 ] [ 0.594825 0 0 ] [ 0.654613 0.404452 0.996579 ] [ 0.095548 0.503421 0.154613 ] [ 0.88667 0.799828 0.34709 ] [ 0.406779 0.26136 0.500695 ] [ 0.656859 0.343141 0.656859 ] [ 0.200172 0.34709 0.11333 ] [ 0.5 0.094825 0.5 ] [ 0.904452 0.496579 0.154613 ] [ 0.566681 0.433319 0.433319 ] [ 0.500695 0.406779 0.26136 ] [ 0.65291 0.11333 0.799828 ] [ 0.73864 0.500695 0.593221 ] [ 0.5 0 0.808742 ] [ 0.161673 0.617309 0.702042 ] [ 0.67526 0.32474 0.32474 ] [ 0.11333 0.200172 0.34709 ] [ 0.500695 0.593221 0.73864 ] [ 0.343141 0.343141 0.343141 ] [ 0.202042 0.338327 0.882691 ] [ 0.702042 0.161673 0.617309 ] [ 0.84709 0.38667 0.299828 ] [ 0.661673 0.882691 0.797958 ] [ 0.496579 0.845387 0.095548 ] [ 0.499305 0.593221 0.26136 ] [ 0.5 0.308742 0 ] [ 0.496579 0.154613 0.904452 ] [ 0.593221 0.26136 0.499305 ] [ 0.5 0.691258 0 ] [ 0.26136 0.499305 0.593221 ] [ 0.73864 0.499305 0.406779 ] [ 0.656859 0.656859 0.343141 ] [ 0 0.5 0.691258 ] [ 0.593221 0.73864 0.500695 ] [ 0.406779 0.73864 0.499305 ] [ 0.5 0.5 0.905175 ] [ 0.299828 0.84709 0.38667 ] [ 0.617309 0.297958 0.838327 ] [ 0.11333 0.799828 0.65291 ] [ 0.797958 0.661673 0.882691 ] [ 0.32474 0.32474 0.67526 ] [ 0.32474 0.67526 0.32474 ] [ 0.34709 0.11333 0.200172 ] [ 0.882691 0.797958 0.661673 ] [ 0.882691 0.202042 0.338327 ] [ 0.700172 0.15291 0.38667 ] [ 0.345387 0.404452 0.003421 ] [ 0.38667 0.700172 0.15291 ] [ 0.691258 0 0.5 ] [ 0.26136 0.500695 0.406779 ] [ 0.845387 0.095548 0.496579 ] [ 0.003421 0.345387 0.404452 ] [ 0.5 0.5 0.094825 ] [ 0.799828 0.65291 0.11333 ] [ 0.499305 0.406779 0.73864 ] [ 0.433319 0.566681 0.433319 ] [ 0.808742 0.5 0 ] [ 0.338327 0.882691 0.202042 ] [ 0.566681 0.566681 0.566681 ] [ 0.095548 0.496579 0.845387 ] [ 0.654613 0.595548 0.003421 ] [ 0.404452 0.003421 0.345387 ] [ 0.905175 0.5 0.5 ] [ 0.5 0.905175 0.5 ] [ 0.003421 0.654613 0.595548 ] [ 0.617309 0.702042 0.161673 ] [ 0.838327 0.617309 0.297958 ] [ 0.67526 0.67526 0.67526 ] [ 0.433319 0.433319 0.566681 ] [ 0.15291 0.38667 0.700172 ] [ 0.343141 0.656859 0.656859 ] [ 0.297958 0.838327 0.617309 ] [ 0.094825 0.5 0.5 ] [ 0.154613 0.904452 0.496579 ] [ 0.595548 0.003421 0.654613 ] [ 0.38667 0.299828 0.84709 ] ] } "species" { "source-value" [ "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.81682042 "source-unit" "angstrom" } }