{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.510577 0.484934 0.998666 ] [ 0.522927 0.850756 0.676655 ] [ 0.488886 0.175028 0.331187 ] [ 0.994648 0.326578 0.670405 ] [ 0.024926 0.655961 0.327502 ] [ 0.962816 0.005874 0.995892 ] [ 0.807892 0.043102 0.77366 ] [ 0.69105 0.199901 0.105343 ] [ 0.697656 0.5425 0.771229 ] [ 0.304912 0.127464 0.56391 ] [ 0.317137 0.46022 0.225575 ] [ 0.811649 0.372619 0.434127 ] [ 0.798797 0.697676 0.103149 ] [ 0.700596 0.872249 0.420192 ] [ 0.286728 0.79427 0.912914 ] [ 0.200326 0.628665 0.573335 ] [ 0.179046 0.966072 0.216274 ] [ 0.199432 0.296131 0.899987 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.78559892 "source-unit" "angstrom" } "b" { "source-value" 5.71061246 "source-unit" "angstrom" } "c" { "source-value" 7.87064678 "source-unit" "angstrom" } "alpha" { "source-value" 86.11088175 "source-unit" "degree" } "beta" { "source-value" 87.51372851 "source-unit" "degree" } "gamma" { "source-value" 86.08117964 "source-unit" "degree" } }