{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.828648 0.49569 0.309246 ] [ 0.842123 0.494369 0.817434 ] [ 0.00431 0.328648 0.190754 ] [ 0.005631 0.342123 0.682566 ] [ 0.005358 0.341001 0.940276 ] [ 0.494642 0.158999 0.440276 ] [ 0.994369 0.657877 0.682566 ] [ 0.99569 0.671352 0.190754 ] [ 0.158999 0.505358 0.559724 ] [ 0.158999 0.005358 0.690276 ] [ 0.157877 0.505631 0.817434 ] [ 0.171352 0.50431 0.309246 ] [ 0.828648 0.99569 0.940754 ] [ 0.842123 0.994369 0.432566 ] [ 0.841001 0.994642 0.690276 ] [ 0.841001 0.494642 0.559724 ] [ 0.00431 0.828648 0.059246 ] [ 0.005631 0.842123 0.567434 ] [ 0.505358 0.341001 0.809724 ] [ 0.994642 0.158999 0.309724 ] [ 0.994369 0.157877 0.567434 ] [ 0.99569 0.171352 0.059246 ] [ 0.157877 0.005631 0.432566 ] [ 0.171352 0.00431 0.940754 ] [ 0.328648 0.99569 0.809246 ] [ 0.342123 0.994369 0.317434 ] [ 0.50431 0.828648 0.690754 ] [ 0.505631 0.842123 0.182566 ] [ 0.505358 0.841001 0.440276 ] [ 0.994642 0.658999 0.940276 ] [ 0.494369 0.157877 0.182566 ] [ 0.49569 0.171352 0.690754 ] [ 0.658999 0.005358 0.059724 ] [ 0.658999 0.505358 0.190276 ] [ 0.657877 0.005631 0.317434 ] [ 0.671352 0.00431 0.809246 ] [ 0.328648 0.49569 0.440754 ] [ 0.342123 0.494369 0.932566 ] [ 0.341001 0.494642 0.190276 ] [ 0.341001 0.994642 0.059724 ] [ 0.50431 0.328648 0.559246 ] [ 0.505631 0.342123 0.067434 ] [ 0.005358 0.841001 0.309724 ] [ 0.494642 0.658999 0.809724 ] [ 0.494369 0.657877 0.067434 ] [ 0.49569 0.671352 0.559246 ] [ 0.657877 0.505631 0.932566 ] [ 0.671352 0.50431 0.440754 ] [ 0.334828 0.989343 0.563994 ] [ 0.010657 0.334828 0.436006 ] [ 0.010657 0.834828 0.813994 ] [ 0.165172 0.510657 0.063994 ] [ 0.834828 0.989343 0.186006 ] [ 0.989343 0.165172 0.813994 ] [ 0.989343 0.665172 0.436006 ] [ 0.665172 0.510657 0.686006 ] [ 0.834828 0.489343 0.063994 ] [ 0.510657 0.834828 0.936006 ] [ 0.510657 0.334828 0.313994 ] [ 0.665172 0.010657 0.563994 ] [ 0.334828 0.489343 0.686006 ] [ 0.489343 0.665172 0.313994 ] [ 0.489343 0.165172 0.936006 ] [ 0.165172 0.010657 0.186006 ] [ 0.250101 0.247015 0.56249 ] [ 0.752985 0.250101 0.43751 ] [ 0.252985 0.250101 0.31249 ] [ 0.250101 0.747015 0.68751 ] [ 0.749899 0.752985 0.56249 ] [ 0.747015 0.249899 0.93751 ] [ 0.247015 0.249899 0.81249 ] [ 0.749899 0.252985 0.68751 ] [ 0.750101 0.747015 0.06249 ] [ 0.252985 0.750101 0.93751 ] [ 0.752985 0.750101 0.81249 ] [ 0.750101 0.247015 0.18751 ] [ 0.249899 0.252985 0.06249 ] [ 0.247015 0.749899 0.43751 ] [ 0.747015 0.749899 0.31249 ] [ 0.249899 0.752985 0.18751 ] [ 0.167734 0.088206 0.563239 ] [ 0.331925 0.905823 0.687016 ] [ 0.839467 0.915171 0.814376 ] [ 0.832516 0.411682 0.939449 ] [ 0.415171 0.160533 0.564376 ] [ 0.411794 0.167734 0.313239 ] [ 0.911682 0.167484 0.689449 ] [ 0.088318 0.832516 0.689449 ] [ 0.094177 0.331925 0.312984 ] [ 0.094177 0.831925 0.937016 ] [ 0.088206 0.332266 0.813239 ] [ 0.084829 0.339467 0.064376 ] [ 0.167484 0.588318 0.939449 ] [ 0.160533 0.084829 0.814376 ] [ 0.668075 0.094177 0.687016 ] [ 0.667734 0.088206 0.186761 ] [ 0.332266 0.411794 0.063239 ] [ 0.331925 0.405823 0.562984 ] [ 0.839467 0.415171 0.435624 ] [ 0.832516 0.911682 0.310551 ] [ 0.915171 0.160533 0.185624 ] [ 0.911794 0.167734 0.436761 ] [ 0.905823 0.168075 0.937016 ] [ 0.905823 0.668075 0.312984 ] [ 0.911682 0.667484 0.560551 ] [ 0.088318 0.332516 0.560551 ] [ 0.588206 0.332266 0.936761 ] [ 0.584829 0.339467 0.685624 ] [ 0.167484 0.088318 0.310551 ] [ 0.160533 0.584829 0.435624 ] [ 0.668075 0.594177 0.562984 ] [ 0.832266 0.411794 0.686761 ] [ 0.667734 0.588206 0.063239 ] [ 0.831925 0.405823 0.187016 ] [ 0.339467 0.415171 0.314376 ] [ 0.332516 0.911682 0.439449 ] [ 0.915171 0.660533 0.064376 ] [ 0.911794 0.667734 0.813239 ] [ 0.411682 0.667484 0.189449 ] [ 0.588318 0.332516 0.189449 ] [ 0.594177 0.831925 0.812984 ] [ 0.594177 0.331925 0.437016 ] [ 0.588206 0.832266 0.313239 ] [ 0.584829 0.839467 0.564376 ] [ 0.667484 0.088318 0.439449 ] [ 0.660533 0.584829 0.314376 ] [ 0.168075 0.594177 0.187016 ] [ 0.167734 0.588206 0.686761 ] [ 0.832266 0.911794 0.563239 ] [ 0.831925 0.905823 0.062984 ] [ 0.339467 0.915171 0.935624 ] [ 0.332516 0.411682 0.810551 ] [ 0.415171 0.660533 0.685624 ] [ 0.411794 0.667734 0.936761 ] [ 0.405823 0.668075 0.437016 ] [ 0.405823 0.168075 0.812984 ] [ 0.411682 0.167484 0.060551 ] [ 0.588318 0.832516 0.060551 ] [ 0.088206 0.832266 0.436761 ] [ 0.084829 0.839467 0.185624 ] [ 0.667484 0.588318 0.810551 ] [ 0.660533 0.084829 0.935624 ] [ 0.168075 0.094177 0.062984 ] [ 0.332266 0.911794 0.186761 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" 10.33281173 "source-unit" "angstrom" } "c" { "source-value" 14.23947452 "source-unit" "angstrom" } }