{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm2m" } "basis-atom-coordinates" { "source-value" [ [ 0.962007 0 0.199485 ] [ 0.036054 0 0 ] [ 0.962007 0 0.800515 ] [ 0.026881 0 0.399833 ] [ 0.026881 0 0.600167 ] [ 0.493135 0 0.300296 ] [ 0.500173 0 0.900015 ] [ 0.500173 0 0.099985 ] [ 0.493135 0 0.699704 ] [ 0.497745 0 0.5 ] [ 0.462007 0.5 0.199485 ] [ 0.536054 0.5 0 ] [ 0.462007 0.5 0.800515 ] [ 0.526881 0.5 0.399833 ] [ 0.526881 0.5 0.600167 ] [ 0.993135 0.5 0.300296 ] [ 0.000173 0.5 0.900015 ] [ 0.000173 0.5 0.099985 ] [ 0.993135 0.5 0.699704 ] [ 0.997745 0.5 0.5 ] [ 0.334607 0 0 ] [ 0.32341 0 0.400077 ] [ 0.32341 0 0.599923 ] [ 0.663568 0 0.799618 ] [ 0.663568 0 0.200382 ] [ 0.834607 0.5 0 ] [ 0.82341 0.5 0.400077 ] [ 0.82341 0.5 0.599923 ] [ 0.163568 0.5 0.799618 ] [ 0.163568 0.5 0.200382 ] [ 0.993868 0.202296 0.699593 ] [ 0.999748 0.203673 0.900176 ] [ 0.999748 0.203673 0.099824 ] [ 0.993868 0.202296 0.300407 ] [ 0.013679 0.194967 0.5 ] [ 0.278027 0 0.800746 ] [ 0.278027 0 0.199254 ] [ 0.719391 0 0 ] [ 0.707988 0 0.404464 ] [ 0.707988 0 0.595536 ] [ 0.999748 0.796327 0.900176 ] [ 0.999748 0.796327 0.099824 ] [ 0.993868 0.797704 0.300407 ] [ 0.993868 0.797704 0.699593 ] [ 0.013679 0.805033 0.5 ] [ 0.493868 0.702296 0.699593 ] [ 0.499748 0.703673 0.900176 ] [ 0.499748 0.703673 0.099824 ] [ 0.493868 0.702296 0.300407 ] [ 0.513679 0.694967 0.5 ] [ 0.778027 0.5 0.800746 ] [ 0.778027 0.5 0.199254 ] [ 0.219391 0.5 0 ] [ 0.207988 0.5 0.404464 ] [ 0.207988 0.5 0.595536 ] [ 0.499748 0.296327 0.900176 ] [ 0.499748 0.296327 0.099824 ] [ 0.493868 0.297704 0.300407 ] [ 0.493868 0.297704 0.699593 ] [ 0.513679 0.305033 0.5 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.75042587 "source-unit" "angstrom" } "b" { "source-value" 7.05043357 "source-unit" "angstrom" } "c" { "source-value" 15.85286406 "source-unit" "angstrom" } }