{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.098848 0.361735 0.00292 ] [ 0.901152 0.638265 0.50292 ] [ 0.901152 0.361735 0.50292 ] [ 0.098848 0.638265 0.00292 ] [ 0.864285 0 0.266785 ] [ 0.135715 0 0.766785 ] [ 0.598848 0.861735 0.00292 ] [ 0.401152 0.138265 0.50292 ] [ 0.401152 0.861735 0.50292 ] [ 0.598848 0.138265 0.00292 ] [ 0.364285 0.5 0.266785 ] [ 0.635715 0.5 0.766785 ] [ 0.329801 0 0.022619 ] [ 0.670199 0 0.522619 ] [ 0.829801 0.5 0.022619 ] [ 0.170199 0.5 0.522619 ] [ 0.009373 0.257618 0.911573 ] [ 0.990627 0.742382 0.411573 ] [ 0.990627 0.257618 0.411573 ] [ 0.009373 0.742382 0.911573 ] [ 0.160281 0.275045 0.137313 ] [ 0.839719 0.724955 0.637313 ] [ 0.839719 0.275045 0.637313 ] [ 0.160281 0.724955 0.137313 ] [ 0.743758 0.852131 0.8898 ] [ 0.256242 0.147869 0.3898 ] [ 0.256242 0.852131 0.3898 ] [ 0.743758 0.147869 0.8898 ] [ 0.999507 0 0.389633 ] [ 0.000493 0 0.889633 ] [ 0.934737 0.890604 0.166937 ] [ 0.065263 0.109396 0.666937 ] [ 0.065263 0.890604 0.666937 ] [ 0.934737 0.109396 0.166937 ] [ 0.249792 0.102339 0.914181 ] [ 0.750208 0.897661 0.414181 ] [ 0.750208 0.102339 0.414181 ] [ 0.249792 0.897661 0.914181 ] [ 0.204231 0 0.147205 ] [ 0.795769 0 0.647205 ] [ 0.919736 0.393396 0.121229 ] [ 0.080264 0.606604 0.621229 ] [ 0.080264 0.393396 0.621229 ] [ 0.919736 0.606604 0.121229 ] [ 0.47675 0 0.897792 ] [ 0.52325 0 0.397792 ] [ 0.692305 0 0.11121 ] [ 0.307695 0 0.61121 ] [ 0.509373 0.757618 0.911573 ] [ 0.490627 0.242382 0.411573 ] [ 0.490627 0.757618 0.411573 ] [ 0.509373 0.242382 0.911573 ] [ 0.660281 0.775045 0.137313 ] [ 0.339719 0.224955 0.637313 ] [ 0.339719 0.775045 0.637313 ] [ 0.660281 0.224955 0.137313 ] [ 0.243758 0.352131 0.8898 ] [ 0.756242 0.647869 0.3898 ] [ 0.756242 0.352131 0.3898 ] [ 0.243758 0.647869 0.8898 ] [ 0.499507 0.5 0.389633 ] [ 0.500493 0.5 0.889633 ] [ 0.434737 0.390604 0.166937 ] [ 0.565263 0.609396 0.666937 ] [ 0.565263 0.390604 0.666937 ] [ 0.434737 0.609396 0.166937 ] [ 0.749792 0.602339 0.914181 ] [ 0.250208 0.397661 0.414181 ] [ 0.250208 0.602339 0.414181 ] [ 0.749792 0.397661 0.914181 ] [ 0.704231 0.5 0.147205 ] [ 0.295769 0.5 0.647205 ] [ 0.419736 0.893396 0.121229 ] [ 0.580264 0.106604 0.621229 ] [ 0.580264 0.893396 0.621229 ] [ 0.419736 0.106604 0.121229 ] [ 0.97675 0.5 0.897792 ] [ 0.02325 0.5 0.397792 ] [ 0.192305 0.5 0.11121 ] [ 0.807695 0.5 0.61121 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.1203192974 "source-unit" "angstrom" } "b" { "source-value" 16.3437076898 "source-unit" "angstrom" } "c" { "source-value" 12.59573027 "source-unit" "angstrom" } }