{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.612558 ] [ 0.666667 0.333333 0.945892 ] [ 0.333333 0.666667 0.279225 ] [ 0 0 0.112558 ] [ 0.666667 0.333333 0.445892 ] [ 0.333333 0.666667 0.779225 ] [ 0 0 0.387442 ] [ 0.666667 0.333333 0.720775 ] [ 0.333333 0.666667 0.054108 ] [ 0 0 0.887442 ] [ 0.666667 0.333333 0.220775 ] [ 0.333333 0.666667 0.554108 ] [ 0.172966 0.154377 0.520544 ] [ 0.839632 0.48771 0.853878 ] [ 0.506299 0.821044 0.187211 ] [ 0.831117 0.990698 0.709573 ] [ 0.497783 0.324031 0.042906 ] [ 0.16445 0.657364 0.37624 ] [ 0.839632 0.351922 0.353878 ] [ 0.506299 0.685255 0.687211 ] [ 0.172966 0.018588 0.020544 ] [ 0.168883 0.159581 0.790427 ] [ 0.83555 0.492914 0.12376 ] [ 0.502217 0.826247 0.457094 ] [ 0.164661 0 0.75 ] [ 0.831328 0.333333 0.083333 ] [ 0.497994 0.666667 0.416667 ] [ 0.835339 0.835339 0.75 ] [ 0.502006 0.168672 0.083333 ] [ 0.168672 0.502006 0.416667 ] [ 0.018588 0.172966 0.479456 ] [ 0.685255 0.506299 0.812789 ] [ 0.351922 0.839632 0.146122 ] [ 0.009302 0.168883 0.209573 ] [ 0.675969 0.502217 0.542906 ] [ 0.342636 0.83555 0.87624 ] [ 0.981412 0.827034 0.520544 ] [ 0.648078 0.160368 0.853878 ] [ 0.314745 0.493701 0.187211 ] [ 0.840419 0.831117 0.290427 ] [ 0.507086 0.16445 0.62376 ] [ 0.173753 0.497783 0.957094 ] [ 0.159581 0.168883 0.709573 ] [ 0.826247 0.502217 0.042906 ] [ 0.492914 0.83555 0.37624 ] [ 0.51229 0.160368 0.353878 ] [ 0.178956 0.493701 0.687211 ] [ 0.845623 0.827034 0.020544 ] [ 0.164661 0.164661 0.25 ] [ 0.831328 0.497994 0.583333 ] [ 0.497994 0.831328 0.916667 ] [ 0 0.164661 0.75 ] [ 0.666667 0.497994 0.083333 ] [ 0.333333 0.831328 0.416667 ] [ 0.835339 0 0.25 ] [ 0.502006 0.333333 0.583333 ] [ 0.168672 0.666667 0.916667 ] [ 0.154377 0.981412 0.479456 ] [ 0.821044 0.314745 0.812789 ] [ 0.48771 0.648078 0.146122 ] [ 0.48771 0.839632 0.646122 ] [ 0.154377 0.172966 0.979456 ] [ 0.821044 0.506299 0.312789 ] [ 0.840419 0.009302 0.790427 ] [ 0.507086 0.342636 0.12376 ] [ 0.173753 0.675969 0.457094 ] [ 0.990698 0.831117 0.790427 ] [ 0.657364 0.16445 0.12376 ] [ 0.324031 0.497783 0.457094 ] [ 0.159581 0.990698 0.209573 ] [ 0.826247 0.324031 0.542906 ] [ 0.492914 0.657364 0.87624 ] [ 0.160368 0.648078 0.646122 ] [ 0.827034 0.981412 0.979456 ] [ 0.493701 0.314745 0.312789 ] [ 0.168883 0.009302 0.290427 ] [ 0.83555 0.342636 0.62376 ] [ 0.502217 0.675969 0.957094 ] [ 0.648078 0.48771 0.353878 ] [ 0.314745 0.821044 0.687211 ] [ 0.981412 0.154377 0.020544 ] [ 0.009302 0.840419 0.709573 ] [ 0.675969 0.173753 0.042906 ] [ 0.342636 0.507086 0.37624 ] [ 0.351922 0.51229 0.646122 ] [ 0.018588 0.845623 0.979456 ] [ 0.685255 0.178956 0.312789 ] [ 0.990698 0.159581 0.290427 ] [ 0.657364 0.492914 0.62376 ] [ 0.324031 0.826247 0.957094 ] [ 0.827034 0.845623 0.479456 ] [ 0.493701 0.178956 0.812789 ] [ 0.160368 0.51229 0.146122 ] [ 0 0.835339 0.25 ] [ 0.666667 0.168672 0.583333 ] [ 0.333333 0.502006 0.916667 ] [ 0.845623 0.018588 0.520544 ] [ 0.51229 0.351922 0.853878 ] [ 0.178956 0.685255 0.187211 ] [ 0.831117 0.840419 0.209573 ] [ 0.497783 0.173753 0.542906 ] [ 0.16445 0.507086 0.87624 ] [ 0.359371 0.312754 0.6194 ] [ 0.026037 0.646088 0.952733 ] [ 0.692704 0.979421 0.286066 ] [ 0.312754 0.953384 0.3806 ] [ 0.979421 0.286717 0.713934 ] [ 0.646088 0.62005 0.047267 ] [ 0.687246 0.046616 0.6194 ] [ 0.353912 0.37995 0.952733 ] [ 0.020579 0.713283 0.286066 ] [ 0.365858 0.032525 0.583333 ] [ 0.032525 0.365858 0.916667 ] [ 0.699192 0.699192 0.25 ] [ 0.37995 0.353912 0.547267 ] [ 0.046616 0.687246 0.8806 ] [ 0.713283 0.020579 0.213934 ] [ 0.352811 0.300669 0.349736 ] [ 0.019477 0.634002 0.683069 ] [ 0.686144 0.967336 0.016403 ] [ 0 0 0.946592 ] [ 0.666667 0.333333 0.279925 ] [ 0.333333 0.666667 0.613259 ] [ 0 0 0.553408 ] [ 0.666667 0.333333 0.886741 ] [ 0.333333 0.666667 0.220075 ] [ 0.281192 0.967336 0.516403 ] [ 0.947858 0.300669 0.849736 ] [ 0.614525 0.634002 0.183069 ] [ 0.052142 0.352811 0.650264 ] [ 0.718808 0.686144 0.983597 ] [ 0.385475 0.019477 0.316931 ] [ 0 0 0.176897 ] [ 0.666667 0.333333 0.51023 ] [ 0.333333 0.666667 0.843563 ] [ 0 0 0.323103 ] [ 0.666667 0.333333 0.656437 ] [ 0.333333 0.666667 0.98977 ] [ 0 0 0.676897 ] [ 0.666667 0.333333 0.01023 ] [ 0.333333 0.666667 0.343563 ] [ 0.686144 0.718808 0.516403 ] [ 0.352811 0.052142 0.849736 ] [ 0.019477 0.385475 0.183069 ] [ 0.640629 0.687246 0.3806 ] [ 0.307296 0.020579 0.713934 ] [ 0.973963 0.353912 0.047267 ] [ 0.032664 0.313856 0.516403 ] [ 0.699331 0.647189 0.849736 ] [ 0.365998 0.980523 0.183069 ] [ 0.973963 0.62005 0.547267 ] [ 0.640629 0.953384 0.8806 ] [ 0.307296 0.286717 0.213934 ] [ 0.718808 0.032664 0.483597 ] [ 0.385475 0.365998 0.816931 ] [ 0.052142 0.699331 0.150264 ] [ 0.967336 0.686144 0.483597 ] [ 0.634002 0.019477 0.816931 ] [ 0.300669 0.352811 0.150264 ] [ 0.026037 0.37995 0.452733 ] [ 0.692704 0.713283 0.786066 ] [ 0.359371 0.046616 0.1194 ] [ 0.953384 0.640629 0.6194 ] [ 0.62005 0.973963 0.952733 ] [ 0.286717 0.307296 0.286066 ] [ 0.62005 0.646088 0.452733 ] [ 0.286717 0.979421 0.786066 ] [ 0.953384 0.312754 0.1194 ] [ 0.666667 0.634142 0.583333 ] [ 0.333333 0.967475 0.916667 ] [ 0 0.300808 0.25 ] [ 0.333333 0.365858 0.416667 ] [ 0 0.699192 0.75 ] [ 0.666667 0.032525 0.083333 ] [ 0.967475 0.333333 0.583333 ] [ 0.634142 0.666667 0.916667 ] [ 0.300808 0 0.25 ] [ 0.647189 0.699331 0.650264 ] [ 0.313856 0.032664 0.983597 ] [ 0.980523 0.365998 0.316931 ] [ 0.300669 0.947858 0.650264 ] [ 0.967336 0.281192 0.983597 ] [ 0.634002 0.614525 0.316931 ] [ 0.947858 0.647189 0.349736 ] [ 0.614525 0.980523 0.683069 ] [ 0.281192 0.313856 0.016403 ] [ 0 0 0.446592 ] [ 0.666667 0.333333 0.779925 ] [ 0.333333 0.666667 0.113259 ] [ 0.353912 0.973963 0.452733 ] [ 0.020579 0.307296 0.786066 ] [ 0.687246 0.640629 0.1194 ] [ 0.646088 0.026037 0.547267 ] [ 0.312754 0.359371 0.8806 ] [ 0.979421 0.692704 0.213934 ] [ 0.046616 0.359371 0.3806 ] [ 0.713283 0.692704 0.713934 ] [ 0.37995 0.026037 0.047267 ] [ 0.634142 0.967475 0.416667 ] [ 0.300808 0.300808 0.75 ] [ 0.967475 0.634142 0.083333 ] [ 0.313856 0.281192 0.483597 ] [ 0.980523 0.614525 0.816931 ] [ 0.647189 0.947858 0.150264 ] [ 0.699331 0.052142 0.349736 ] [ 0.365998 0.385475 0.683069 ] [ 0.032664 0.718808 0.016403 ] [ 0 0 0.823103 ] [ 0.666667 0.333333 0.156437 ] [ 0.333333 0.666667 0.48977 ] [ 0.032525 0.666667 0.416667 ] [ 0.699192 0 0.75 ] [ 0.365858 0.333333 0.083333 ] [ 0 0 0.053408 ] [ 0.666667 0.333333 0.386741 ] [ 0.333333 0.666667 0.720075 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.49216784017 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }