#!/usr/bin/python3.8 

#########################################
#      information of DP potential      #
#########################################

# information of material
'''
    units:
        temperature      : Kelvin
        lengh            : Angstrom
        mass             : g/cm^3
        elastic constant : GPa
        * msd            :
'''
latt_const     =    {'a': 2.94018443128709, 'c':4.70343917688037 }
mass           =    47.867
c11            =    144.058454363265
c22            =    141.673553101846
c33            =    153.548578212136
c12            =    97.8194705728529
c13            =    59.6428180907802
c23            =    59.7605588831251
c44            =    38.1386383305692
c55            =    38.6951697216946
c66            =    23.8034104966697
c14            =    0.425227221281322
c15            =    -0.788758112838256
c16            =    -0.5533605952522
c24            =    -0.410396986527866
c25            =    -0.318868386560791
c26            =    2.59180640654223
c34            =    0.185333336641915
c35            =    -0.288610392588235
c36            =    -0.943095573760233
c45            =    -0.226178970661318
c46            =    -0.280687934574267
c56            =    -0.367144223721816

# initialize elastic constant
elastic_const  = [c11, c12, c13, c14, c15, c16,
                       c22, c23, c24, c25, c26,
                            c33, c34, c35, c36,
                                 c44, c45, c46,
                                      c55, c56,
                                           c66]
                                           
###########################################
#            additional info              #
###########################################
msd            = 0.057299


ce2c2f940b41299f7eecd226599f29505e38222f
<mask token>

<mask token>
latt_const = {'a': 2.94018443128709, 'c': 4.70343917688037}
mass = 47.867
c11 = 144.058454363265
c22 = 141.673553101846
c33 = 153.548578212136
c12 = 97.8194705728529
c13 = 59.6428180907802
c23 = 59.7605588831251
c44 = 38.1386383305692
c55 = 38.6951697216946
c66 = 23.8034104966697
c14 = 0.425227221281322
c15 = -0.788758112838256
c16 = -0.5533605952522
c24 = -0.410396986527866
c25 = -0.318868386560791
c26 = 2.59180640654223
c34 = 0.185333336641915
c35 = -0.288610392588235
c36 = -0.943095573760233
c45 = -0.226178970661318
c46 = -0.280687934574267
c56 = -0.367144223721816
elastic_const = [c11, c12, c13, c14, c15, c16, c22, c23, c24, c25, c26, c33,
    c34, c35, c36, c44, c45, c46, c55, c56, c66]
msd = 0.057299

#!/usr/bin/python3.8 

#########################################
#      information of DP potential      #
#########################################

# information of material
'''
    units:
        temperature      : Kelvin
        lengh            : Angstrom
        mass             : g/cm^3
        elastic constant : GPa
        * msd            :
'''
latt_const     =    {'a': 2.94018443128709, 'c':4.70343917688037 }
mass           =    47.867
c11            =    144.058454363265
c22            =    141.673553101846
c33            =    153.548578212136
c12            =    97.8194705728529
c13            =    59.6428180907802
c23            =    59.7605588831251
c44            =    38.1386383305692
c55            =    38.6951697216946
c66            =    23.8034104966697
c14            =    0.425227221281322
c15            =    -0.788758112838256
c16            =    -0.5533605952522
c24            =    -0.410396986527866
c25            =    -0.318868386560791
c26            =    2.59180640654223
c34            =    0.185333336641915
c35            =    -0.288610392588235
c36            =    -0.943095573760233
c45            =    -0.226178970661318
c46            =    -0.280687934574267
c56            =    -0.367144223721816

# initialize elastic constant
elastic_const  = [c11, c12, c13, c14, c15, c16,
                       c22, c23, c24, c25, c26,
                            c33, c34, c35, c36,
                                 c44, c45, c46,
                                      c55, c56,
                                           c66]
                                           
###########################################
#            additional info              #
###########################################
msd            = 0.057299

