{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.979118 ] [ 0 0 0.854951 ] [ 0.333333 0.666667 0.020129 ] [ 0.333333 0.666667 0.312452 ] [ 0.666667 0.333333 0.188284 ] [ 0 0 0.353463 ] [ 0 0 0.645785 ] [ 0.333333 0.666667 0.521618 ] [ 0.666667 0.333333 0.686796 ] [ 0 0 0.000431 ] [ 0.666667 0.333333 0.83404 ] [ 0.666667 0.333333 0.333765 ] [ 0.333333 0.666667 0.167373 ] [ 0.333333 0.666667 0.667098 ] [ 0 0 0.500707 ] [ 0 0 0.142967 ] [ 0.666667 0.333333 0.4763 ] [ 0.333333 0.666667 0.809634 ] [ 0.333577 0.373742 0.916008 ] [ 0.040165 0.666423 0.916008 ] [ 0.626258 0.959835 0.916008 ] [ 0.373459 0.03944 0.083286 ] [ 0.96056 0.334019 0.083286 ] [ 0.665981 0.626541 0.083286 ] [ 0.000244 0.707076 0.249342 ] [ 0.706832 0.999756 0.249342 ] [ 0.292924 0.293168 0.249342 ] [ 0.040126 0.372773 0.416619 ] [ 0.627227 0.667353 0.416619 ] [ 0.332647 0.959874 0.416619 ] [ 0.66691 0.040409 0.582675 ] [ 0.373499 0.33309 0.582675 ] [ 0.959591 0.626501 0.582675 ] [ 0.706792 0.706106 0.749952 ] [ 0.293894 0.000686 0.749952 ] [ 0.999314 0.293208 0.749952 ] [ 0.14308 0.666773 0.976343 ] [ 0.523692 0.85692 0.976343 ] [ 0.333227 0.476308 0.976343 ] [ 0.164729 0.184294 0.92163 ] [ 0.336741 0.469899 0.857355 ] [ 0.501281 0.349932 0.91431 ] [ 0.019565 0.835271 0.92163 ] [ 0.84865 0.498719 0.91431 ] [ 0.476302 0.142237 0.142743 ] [ 0.650068 0.15135 0.91431 ] [ 0.188611 0.02027 0.076852 ] [ 0.857763 0.334065 0.142743 ] [ 0.133158 0.663259 0.857355 ] [ 0.815706 0.980435 0.92163 ] [ 0.356438 0.852047 0.087805 ] [ 0.530101 0.866842 0.857355 ] [ 0.147953 0.504391 0.087805 ] [ 0.97973 0.168341 0.076852 ] [ 0.495609 0.643562 0.087805 ] [ 0.665935 0.523698 0.142743 ] [ 0.831659 0.811389 0.076852 ] [ 0.662234 0.520513 0.024233 ] [ 0.479487 0.141721 0.024233 ] [ 0.858279 0.337766 0.024233 ] [ 0.809747 0.000106 0.309677 ] [ 0.190359 0.190253 0.309677 ] [ 0.999894 0.809641 0.309677 ] [ 0.831395 0.517627 0.254964 ] [ 0.003407 0.803232 0.190689 ] [ 0.167948 0.683265 0.247643 ] [ 0.686232 0.168605 0.254964 ] [ 0.515317 0.832052 0.247643 ] [ 0.142969 0.47557 0.476076 ] [ 0.316735 0.484683 0.247643 ] [ 0.855278 0.353604 0.410185 ] [ 0.52443 0.667399 0.476076 ] [ 0.799824 0.996593 0.190689 ] [ 0.482373 0.313768 0.254964 ] [ 0.023105 0.185381 0.421138 ] [ 0.196768 0.200176 0.190689 ] [ 0.814619 0.837724 0.421138 ] [ 0.646396 0.501674 0.410185 ] [ 0.162276 0.976895 0.421138 ] [ 0.332601 0.857031 0.476076 ] [ 0.498326 0.144722 0.410185 ] [ 0.328901 0.853846 0.357567 ] [ 0.146154 0.475055 0.357567 ] [ 0.524945 0.671099 0.357567 ] [ 0.476414 0.333439 0.64301 ] [ 0.857026 0.523586 0.64301 ] [ 0.666561 0.142974 0.64301 ] [ 0.498062 0.85096 0.588297 ] [ 0.670074 0.136565 0.524022 ] [ 0.834615 0.016599 0.580977 ] [ 0.352898 0.501938 0.588297 ] [ 0.181984 0.165385 0.580977 ] [ 0.809636 0.808904 0.80941 ] [ 0.983401 0.818016 0.580977 ] [ 0.521944 0.686937 0.743519 ] [ 0.191096 0.000732 0.80941 ] [ 0.466491 0.329926 0.524022 ] [ 0.14904 0.647102 0.588297 ] [ 0.689771 0.518714 0.754472 ] [ 0.863435 0.533509 0.524022 ] [ 0.481286 0.171057 0.754472 ] [ 0.313063 0.835007 0.743519 ] [ 0.828943 0.310229 0.754472 ] [ 0.999268 0.190364 0.80941 ] [ 0.164993 0.478056 0.743519 ] [ 0.995567 0.187179 0.6909 ] [ 0.812821 0.808388 0.6909 ] [ 0.191612 0.004433 0.6909 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "V" "V" "V" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 8.66733665 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }