{ "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" [ [ 0.441693 0.011938 0.090707 ] [ 0.558307 0.988062 0.909293 ] [ 0.856921 0.246325 0.044828 ] [ 0.84333 0.863815 0.461366 ] [ 0.806297 0.102666 0.293773 ] [ 0.15667 0.136185 0.538634 ] [ 0.193703 0.897334 0.706227 ] [ 0.143079 0.753675 0.955172 ] [ 0.675321 0.54617 0.104898 ] [ 0.324679 0.45383 0.895102 ] [ 0.476234 0.839868 0.221315 ] [ 0.523766 0.160132 0.778685 ] [ 0.509052 0.392329 0.5931 ] [ 0.856628 0.636277 0.653946 ] [ 0.143372 0.363723 0.346054 ] [ 0.490948 0.607671 0.4069 ] [ 0.287457 0.208644 0.223957 ] [ 0.671441 0.023325 0.62473 ] [ 0.922191 0.986885 0.161465 ] [ 0.652744 0.234579 0.45393 ] [ 0.077809 0.013115 0.838535 ] [ 0.347256 0.765421 0.54607 ] [ 0.260557 0.411721 0.066367 ] [ 0.622551 0.473398 0.272818 ] [ 0.377449 0.526602 0.727182 ] [ 0.712543 0.791356 0.776043 ] [ 0.565857 0.867027 0.006478 ] [ 0.099059 0.688984 0.114054 ] [ 0.9626 0.744847 0.33309 ] [ 0 0.5 0.5 ] [ 0.434143 0.132973 0.993522 ] [ 0.328559 0.976675 0.37527 ] [ 0.739443 0.588279 0.933633 ] [ 0.0374 0.255153 0.66691 ] [ 0.900941 0.311016 0.885946 ] ] } "species" { "source-value" [ "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "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" 4.05561328 "source-unit" "angstrom" } "b" { "source-value" 14.22306056 "source-unit" "angstrom" } "c" { "source-value" 15.96419125 "source-unit" "angstrom" } "alpha" { "source-value" 88.57446741 "source-unit" "degree" } "beta" { "source-value" 82.7200674 "source-unit" "degree" } "gamma" { "source-value" 81.83173078 "source-unit" "degree" } }