{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.777644 0.628062 0.921656 ] [ 0.365377 0.134623 0 ] [ 0.722356 0.128062 0.921656 ] [ 0.99377 0.867643 0.432871 ] [ 0.871938 0.277644 0.578344 ] [ 0.632357 0.99377 0.182871 ] [ 0.367643 0.99377 0.682871 ] [ 0.865377 0.134623 0.75 ] [ 0.865377 0.865377 0.25 ] [ 0.777644 0.371938 0.421656 ] [ 0.277644 0.628062 0.828344 ] [ 0.634623 0.134623 0.5 ] [ 0.50623 0.132357 0.317129 ] [ 0.634623 0.634623 0.75 ] [ 0.871938 0.777644 0.671656 ] [ 0.632357 0.00623 0.682871 ] [ 0.867643 0.50623 0.682871 ] [ 0.49377 0.132357 0.817129 ] [ 0.634623 0.865377 0 ] [ 0.871938 0.722356 0.078344 ] [ 0.867643 0.99377 0.067129 ] [ 0.722356 0.628062 0.328344 ] [ 0.128062 0.277644 0.078344 ] [ 0.722356 0.371938 0.828344 ] [ 0.50623 0.632357 0.932871 ] [ 0.865377 0.365377 0 ] [ 0.777644 0.871938 0.828344 ] [ 0.628062 0.277644 0.671656 ] [ 0.632357 0.49377 0.067129 ] [ 0.00623 0.867643 0.932871 ] [ 0.99377 0.132357 0.932871 ] [ 0.867643 0.00623 0.567129 ] [ 0.134623 0.865377 0.75 ] [ 0.222356 0.371938 0.921656 ] [ 0.628062 0.722356 0.171656 ] [ 0.132357 0.00623 0.067129 ] [ 0.50623 0.867643 0.817129 ] [ 0.628062 0.222356 0.078344 ] [ 0.371938 0.722356 0.671656 ] [ 0.99377 0.367643 0.817129 ] [ 0.277644 0.128062 0.421656 ] [ 0.865377 0.634623 0.5 ] [ 0.222356 0.628062 0.421656 ] [ 0.49377 0.367643 0.932871 ] [ 0.371938 0.777644 0.078344 ] [ 0.132357 0.49377 0.682871 ] [ 0.867643 0.49377 0.182871 ] [ 0.365377 0.634623 0.25 ] [ 0.365377 0.365377 0.75 ] [ 0.277644 0.871938 0.921656 ] [ 0.777644 0.128062 0.328344 ] [ 0.134623 0.634623 0 ] [ 0.00623 0.632357 0.817129 ] [ 0.134623 0.134623 0.25 ] [ 0.371938 0.277644 0.171656 ] [ 0.132357 0.50623 0.182871 ] [ 0.367643 0.00623 0.182871 ] [ 0.99377 0.632357 0.317129 ] [ 0.134623 0.365377 0.5 ] [ 0.371938 0.222356 0.578344 ] [ 0.367643 0.49377 0.567129 ] [ 0.222356 0.128062 0.828344 ] [ 0.628062 0.777644 0.578344 ] [ 0.222356 0.871938 0.328344 ] [ 0.00623 0.132357 0.432871 ] [ 0.365377 0.865377 0.5 ] [ 0.277644 0.371938 0.328344 ] [ 0.128062 0.777644 0.171656 ] [ 0.132357 0.99377 0.567129 ] [ 0.50623 0.367643 0.432871 ] [ 0.49377 0.632357 0.432871 ] [ 0.367643 0.50623 0.067129 ] [ 0.634623 0.365377 0.25 ] [ 0.722356 0.871938 0.421656 ] [ 0.128062 0.222356 0.671656 ] [ 0.632357 0.50623 0.567129 ] [ 0.00623 0.367643 0.317129 ] [ 0.128062 0.722356 0.578344 ] [ 0.871938 0.222356 0.171656 ] [ 0.49377 0.867643 0.317129 ] [ 0.852672 0.75 0.375 ] [ 0.75 0.852672 0.125 ] [ 0.842863 0.177702 0.031772 ] [ 0.822298 0.842863 0.968228 ] [ 0.975327 0.132945 0.627698 ] [ 0.679005 0.038234 0.046745 ] [ 0.657137 0.322298 0.531772 ] [ 0.132945 0.975327 0.872302 ] [ 0.657137 0.822298 0.718228 ] [ 0.632945 0.524673 0.872302 ] [ 0.867055 0.475327 0.877698 ] [ 0.975327 0.867055 0.127698 ] [ 0.461766 0.179005 0.453255 ] [ 0.820995 0.461766 0.546745 ] [ 0.961766 0.820995 0.796745 ] [ 0.177702 0.157137 0.968228 ] [ 0.647328 0.75 0.875 ] [ 0.632945 0.024673 0.377698 ] [ 0.75 0.147328 0.625 ] [ 0.524673 0.132945 0.622302 ] [ 0.461766 0.820995 0.953255 ] [ 0.038234 0.320995 0.953255 ] [ 0.822298 0.657137 0.781772 ] [ 0.25 0.852672 0.625 ] [ 0.322298 0.842863 0.781772 ] [ 0.538234 0.179005 0.953255 ] [ 0.822298 0.157137 0.468228 ] [ 0.179005 0.961766 0.203255 ] [ 0.679005 0.961766 0.546745 ] [ 0.632945 0.975327 0.877698 ] [ 0.867055 0.975327 0.372302 ] [ 0.038234 0.179005 0.796745 ] [ 0.657137 0.677702 0.031772 ] [ 0.524673 0.867055 0.122302 ] [ 0.852672 0.25 0.875 ] [ 0.367055 0.024673 0.877698 ] [ 0.679005 0.538234 0.203255 ] [ 0.461766 0.679005 0.796745 ] [ 0.867055 0.024673 0.872302 ] [ 0.677702 0.842863 0.281772 ] [ 0.342863 0.322298 0.031772 ] [ 0.25 0.147328 0.125 ] [ 0.475327 0.867055 0.622302 ] [ 0.820995 0.961766 0.703255 ] [ 0.820995 0.038234 0.203255 ] [ 0.038234 0.820995 0.296745 ] [ 0.842863 0.677702 0.218228 ] [ 0.677702 0.157137 0.781772 ] [ 0.677702 0.342863 0.968228 ] [ 0.320995 0.038234 0.546745 ] [ 0.647328 0.25 0.375 ] [ 0.975327 0.632945 0.622302 ] [ 0.524673 0.367055 0.127698 ] [ 0.842863 0.322298 0.718228 ] [ 0.024673 0.132945 0.127698 ] [ 0.157137 0.677702 0.718228 ] [ 0.352672 0.25 0.875 ] [ 0.25 0.352672 0.625 ] [ 0.342863 0.677702 0.531772 ] [ 0.322298 0.342863 0.468228 ] [ 0.475327 0.632945 0.127698 ] [ 0.179005 0.538234 0.546745 ] [ 0.157137 0.822298 0.031772 ] [ 0.632945 0.475327 0.372302 ] [ 0.157137 0.322298 0.218228 ] [ 0.132945 0.024673 0.372302 ] [ 0.367055 0.975327 0.377698 ] [ 0.475327 0.367055 0.627698 ] [ 0.961766 0.679005 0.953255 ] [ 0.320995 0.961766 0.046745 ] [ 0.461766 0.320995 0.296745 ] [ 0.677702 0.657137 0.468228 ] [ 0.147328 0.25 0.375 ] [ 0.132945 0.524673 0.877698 ] [ 0.25 0.647328 0.125 ] [ 0.024673 0.632945 0.122302 ] [ 0.961766 0.320995 0.453255 ] [ 0.538234 0.820995 0.453255 ] [ 0.322298 0.157137 0.281772 ] [ 0.75 0.352672 0.125 ] [ 0.822298 0.342863 0.281772 ] [ 0.038234 0.679005 0.453255 ] [ 0.322298 0.657137 0.968228 ] [ 0.679005 0.461766 0.703255 ] [ 0.179005 0.461766 0.046745 ] [ 0.132945 0.475327 0.377698 ] [ 0.367055 0.475327 0.872302 ] [ 0.538234 0.679005 0.296745 ] [ 0.157137 0.177702 0.531772 ] [ 0.024673 0.367055 0.622302 ] [ 0.352672 0.75 0.375 ] [ 0.867055 0.524673 0.377698 ] [ 0.179005 0.038234 0.703255 ] [ 0.961766 0.179005 0.296745 ] [ 0.367055 0.524673 0.372302 ] [ 0.177702 0.342863 0.781772 ] [ 0.842863 0.822298 0.531772 ] [ 0.75 0.647328 0.625 ] [ 0.975327 0.367055 0.122302 ] [ 0.320995 0.461766 0.203255 ] [ 0.320995 0.538234 0.703255 ] [ 0.538234 0.320995 0.796745 ] [ 0.342863 0.177702 0.718228 ] [ 0.177702 0.657137 0.281772 ] [ 0.177702 0.842863 0.468228 ] [ 0.820995 0.538234 0.046745 ] [ 0.147328 0.75 0.875 ] [ 0.475327 0.132945 0.122302 ] [ 0.024673 0.867055 0.627698 ] [ 0.342863 0.822298 0.218228 ] [ 0.524673 0.632945 0.627698 ] [ 0.657137 0.177702 0.218228 ] [ 0.5 0.5 0 ] [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.75 ] [ 0 0 0.5 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 15.3952018638 "source-unit" "angstrom" } "c" { "source-value" 20.4331988485 "source-unit" "angstrom" } }