{ "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 0.375 0 ] [ 0.25 0.125 0 ] [ 0 0.25 0.125 ] [ 0 0.75 0.375 ] [ 0.75 0.875 0 ] [ 0.375 0 0.75 ] [ 0.875 0 0.75 ] [ 0.25 0.625 0 ] [ 0.625 0 0.25 ] [ 0 0.25 0.625 ] [ 0 0.75 0.875 ] [ 0.125 0 0.25 ] [ 0.25 0.875 0.5 ] [ 0.75 0.625 0.5 ] [ 0.5 0.75 0.625 ] [ 0.5 0.25 0.875 ] [ 0.25 0.375 0.5 ] [ 0.875 0.5 0.25 ] [ 0.375 0.5 0.25 ] [ 0.75 0.125 0.5 ] [ 0.125 0.5 0.75 ] [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.375 ] [ 0.625 0.5 0.75 ] [ 0 0 0 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.75 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.25 0.25 0.25 ] [ 0.75 0.25 0.25 ] [ 0.875 0 0.25 ] [ 0.125 0 0.75 ] [ 0.75 0.875 0.5 ] [ 0.5 0.75 0.875 ] [ 0.75 0.125 0 ] [ 0 0.75 0.125 ] [ 0.125 0.5 0.25 ] [ 0.5 0.25 0.125 ] [ 0 0.25 0.875 ] [ 0.25 0.875 0 ] [ 0.25 0.125 0.5 ] [ 0.875 0.5 0.75 ] [ 0.375 0.5 0.75 ] [ 0.625 0.5 0.25 ] [ 0.25 0.375 0 ] [ 0 0.25 0.375 ] [ 0.25 0.625 0.5 ] [ 0.5 0.25 0.625 ] [ 0.625 0 0.75 ] [ 0 0.75 0.625 ] [ 0.5 0.75 0.375 ] [ 0.75 0.375 0.5 ] [ 0.75 0.625 0 ] [ 0.375 0 0.25 ] [ 0.289006 0.094823 0.202186 ] [ 0.094823 0.797814 0.210994 ] [ 0.702186 0.210994 0.905177 ] [ 0.789006 0.405177 0.797814 ] [ 0.960994 0.047814 0.155177 ] [ 0.405177 0.797814 0.789006 ] [ 0.539006 0.952186 0.655177 ] [ 0.797814 0.789006 0.405177 ] [ 0.039006 0.547814 0.344823 ] [ 0.952186 0.344823 0.960994 ] [ 0.344823 0.960994 0.952186 ] [ 0.155177 0.960994 0.047814 ] [ 0.952186 0.655177 0.539006 ] [ 0.344823 0.039006 0.547814 ] [ 0.047814 0.155177 0.960994 ] [ 0.655177 0.539006 0.952186 ] [ 0.547814 0.344823 0.039006 ] [ 0.210994 0.094823 0.797814 ] [ 0.210994 0.905177 0.702186 ] [ 0.960994 0.452186 0.655177 ] [ 0.905177 0.702186 0.210994 ] [ 0.202186 0.289006 0.094823 ] [ 0.797814 0.210994 0.094823 ] [ 0.960994 0.952186 0.344823 ] [ 0.710994 0.905177 0.797814 ] [ 0.905177 0.202186 0.789006 ] [ 0.297814 0.789006 0.094823 ] [ 0.210994 0.594823 0.202186 ] [ 0.039006 0.952186 0.844823 ] [ 0.594823 0.202186 0.210994 ] [ 0.460994 0.047814 0.344823 ] [ 0.202186 0.210994 0.594823 ] [ 0.039006 0.047814 0.655177 ] [ 0.202186 0.789006 0.905177 ] [ 0.797814 0.710994 0.905177 ] [ 0.905177 0.797814 0.710994 ] [ 0.094823 0.297814 0.789006 ] [ 0.789006 0.094823 0.297814 ] [ 0.789006 0.905177 0.202186 ] [ 0.452186 0.655177 0.960994 ] [ 0.344823 0.460994 0.047814 ] [ 0.952186 0.844823 0.039006 ] [ 0.655177 0.960994 0.452186 ] [ 0.047814 0.344823 0.460994 ] [ 0.844823 0.039006 0.952186 ] [ 0.655177 0.039006 0.047814 ] [ 0.047814 0.655177 0.039006 ] [ 0.094823 0.202186 0.289006 ] [ 0.789006 0.594823 0.702186 ] [ 0.594823 0.297814 0.710994 ] [ 0.202186 0.710994 0.405177 ] [ 0.289006 0.905177 0.297814 ] [ 0.460994 0.547814 0.655177 ] [ 0.905177 0.297814 0.289006 ] [ 0.039006 0.452186 0.155177 ] [ 0.297814 0.289006 0.905177 ] [ 0.539006 0.047814 0.844823 ] [ 0.452186 0.844823 0.460994 ] [ 0.844823 0.460994 0.452186 ] [ 0.655177 0.460994 0.547814 ] [ 0.452186 0.155177 0.039006 ] [ 0.844823 0.539006 0.047814 ] [ 0.547814 0.655177 0.460994 ] [ 0.155177 0.039006 0.452186 ] [ 0.047814 0.844823 0.539006 ] [ 0.710994 0.594823 0.297814 ] [ 0.710994 0.405177 0.202186 ] [ 0.460994 0.952186 0.155177 ] [ 0.405177 0.202186 0.710994 ] [ 0.702186 0.789006 0.594823 ] [ 0.297814 0.710994 0.594823 ] [ 0.460994 0.452186 0.844823 ] [ 0.210994 0.405177 0.297814 ] [ 0.405177 0.702186 0.289006 ] [ 0.797814 0.289006 0.594823 ] [ 0.710994 0.094823 0.702186 ] [ 0.539006 0.452186 0.344823 ] [ 0.094823 0.702186 0.710994 ] [ 0.960994 0.547814 0.844823 ] [ 0.702186 0.710994 0.094823 ] [ 0.539006 0.547814 0.155177 ] [ 0.702186 0.289006 0.405177 ] [ 0.297814 0.210994 0.405177 ] [ 0.405177 0.297814 0.210994 ] [ 0.594823 0.797814 0.289006 ] [ 0.289006 0.594823 0.797814 ] [ 0.289006 0.405177 0.702186 ] [ 0.952186 0.155177 0.460994 ] [ 0.844823 0.960994 0.547814 ] [ 0.452186 0.344823 0.539006 ] [ 0.155177 0.460994 0.952186 ] [ 0.547814 0.844823 0.960994 ] [ 0.344823 0.539006 0.452186 ] [ 0.155177 0.539006 0.547814 ] [ 0.547814 0.155177 0.539006 ] [ 0.594823 0.702186 0.789006 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 12.1627892521 "source-unit" "angstrom" } }