{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.435852 0.116166 0.757843 ] [ 0.564148 0.883834 0.242157 ] [ 0.274978 0.143462 0.915559 ] [ 0.351203 0.822509 0.605408 ] [ 0.362578 0.333569 0.665644 ] [ 0.249605 0.815198 0.123645 ] [ 0.750395 0.184802 0.876355 ] [ 0.637422 0.666431 0.334356 ] [ 0.648797 0.177491 0.394592 ] [ 0.725022 0.856538 0.084441 ] [ 0.115214 0.300837 0.237572 ] [ 0.884786 0.699163 0.762428 ] ] } "species" { "source-value" [ "Mn" "V" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.11388682 "source-unit" "angstrom" } "b" { "source-value" 5.21195687 "source-unit" "angstrom" } "c" { "source-value" 7.36427369 "source-unit" "angstrom" } "alpha" { "source-value" 108.44120551 "source-unit" "degree" } "beta" { "source-value" 104.91855091 "source-unit" "degree" } "gamma" { "source-value" 95.49953442 "source-unit" "degree" } }