{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.264646 0.830854 ] [ 0.25 0.235354 0.330854 ] [ 0.25 0.234631 0.065496 ] [ 0.25 0.911569 0.040435 ] [ 0.25 0.445333 0.190703 ] [ 0.75 0.054667 0.690703 ] [ 0.25 0.411569 0.459565 ] [ 0.75 0.088431 0.959565 ] [ 0.75 0.588431 0.540435 ] [ 0.25 0.883049 0.794738 ] [ 0.75 0.616951 0.294738 ] [ 0.75 0.765369 0.934504 ] [ 0.75 0.558369 0.073828 ] [ 0.75 0.058369 0.426172 ] [ 0.75 0.764646 0.669146 ] [ 0.75 0.265369 0.565496 ] [ 0.25 0.735354 0.169146 ] [ 0.25 0.734631 0.434504 ] [ 0.25 0.383049 0.705262 ] [ 0.25 0.945333 0.309297 ] [ 0.75 0.116951 0.205262 ] [ 0.75 0.554667 0.809297 ] [ 0.25 0.941631 0.573828 ] [ 0.25 0.441631 0.926172 ] [ 0.75 0.454812 0.634726 ] [ 0.75 0.954812 0.865274 ] [ 0.75 0.786221 0.103746 ] [ 0.25 0.145936 0.507227 ] [ 0.75 0.354064 0.007227 ] [ 0.25 0.681949 0.859093 ] [ 0.75 0.318051 0.140907 ] [ 0.25 0.545188 0.365274 ] [ 0.75 0.286221 0.396254 ] [ 0.25 0.645936 0.992773 ] [ 0.25 0.045188 0.134726 ] [ 0.25 0.181949 0.640907 ] [ 0.25 0.713779 0.603746 ] [ 0.75 0.818051 0.359093 ] [ 0.25 0.213779 0.896254 ] [ 0.75 0.854064 0.492773 ] [ 0.25 0.611936 0.239636 ] [ 0.75 0.888064 0.739636 ] [ 0.25 0.562045 0.123785 ] [ 0.75 0.388064 0.760364 ] [ 0.25 0.062045 0.376215 ] [ 0.25 0.097724 0.009518 ] [ 0.25 0.111936 0.260364 ] [ 0.75 0.402276 0.509518 ] [ 0.75 0.437955 0.876215 ] [ 0.75 0.902276 0.990482 ] [ 0.25 0.597724 0.490482 ] [ 0.75 0.937955 0.623785 ] [ 0.75 0.867905 0.232791 ] [ 0.25 0.632095 0.732791 ] [ 0.75 0.367905 0.267209 ] [ 0.25 0.132095 0.767209 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 4.06621778 "source-unit" "angstrom" } "b" { "source-value" 11.87080606 "source-unit" "angstrom" } "c" { "source-value" 26.94831995 "source-unit" "angstrom" } }