{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F2dd" } "basis-atom-coordinates" { "source-value" [ [ 0.503463 0.5 0 ] [ 0.753463 0.25 0.75 ] [ 0.503463 0 0.5 ] [ 0.753463 0.75 0.25 ] [ 0.003463 0.5 0.5 ] [ 0.253463 0.25 0.25 ] [ 0.003463 0 0 ] [ 0.253463 0.75 0.75 ] [ 0.686416 0.627327 0.964816 ] [ 0.686416 0.372673 0.035184 ] [ 0.936416 0.622673 0.214816 ] [ 0.936416 0.377327 0.785184 ] [ 0.686416 0.127327 0.464816 ] [ 0.686416 0.872673 0.535184 ] [ 0.936416 0.122673 0.714816 ] [ 0.936416 0.877327 0.285184 ] [ 0.186416 0.627327 0.464816 ] [ 0.186416 0.372673 0.535184 ] [ 0.436416 0.622673 0.714816 ] [ 0.436416 0.377327 0.285184 ] [ 0.186416 0.127327 0.964816 ] [ 0.186416 0.872673 0.035184 ] [ 0.436416 0.122673 0.214816 ] [ 0.436416 0.877327 0.785184 ] [ 0.352253 0.539649 0.06349 ] [ 0.352253 0.460351 0.93651 ] [ 0.102253 0.710351 0.81349 ] [ 0.102253 0.289649 0.18651 ] [ 0.352253 0.039649 0.56349 ] [ 0.352253 0.960351 0.43651 ] [ 0.102253 0.210351 0.31349 ] [ 0.102253 0.789649 0.68651 ] [ 0.852253 0.539649 0.56349 ] [ 0.852253 0.460351 0.43651 ] [ 0.602253 0.710351 0.31349 ] [ 0.602253 0.289649 0.68651 ] [ 0.852253 0.039649 0.06349 ] [ 0.852253 0.960351 0.93651 ] [ 0.602253 0.210351 0.81349 ] [ 0.602253 0.789649 0.18651 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.35173244912 "source-unit" "angstrom" } "b" { "source-value" 10.607251 "source-unit" "angstrom" } "c" { "source-value" 15.9253317262 "source-unit" "angstrom" } }