  ===============================================
  Elastic constants from Materials Studio: CASTEP
  ===============================================
 
         Summary of the calculated stresses
         **********************************
 
  Strain pattern:      1
  ======================
 
  Current amplitude: 1
  Transformed stress tensor (GPa) :
        1.728366       -0.000000       -0.000000
       -0.000000        1.270384        0.578133
       -0.000000        0.578133        1.270384
 
  Current amplitude: 2
  Transformed stress tensor (GPa) :
        1.333825       -0.000000       -0.000000
       -0.000000        1.140856        0.383278
       -0.000000        0.383278        1.140856
 
  Current amplitude: 3
  Transformed stress tensor (GPa) :
        0.889423       -0.000000       -0.000000
       -0.000000        0.889423       -0.000000
       -0.000000       -0.000000        0.889423
 
  Current amplitude: 4
  Transformed stress tensor (GPa) :
        0.560986       -0.000000       -0.000000
       -0.000000        0.889712       -0.019593
       -0.000000       -0.019593        0.889712
 
  Current amplitude: 5
  Transformed stress tensor (GPa) :
        0.184475       -0.000000       -0.000000
       -0.000000        0.764120       -0.219139
       -0.000000       -0.219139        0.764120
 
 
 Stress corresponds to elastic coefficients (compact notation):
   1  7  7  4  0  0  
 
 as induced by the strain components:
   1  1  1  4  0  0  
 
     Stress    Cij       value of          value of
     index    index       stress            strain
       1        1         1.728366         -0.003000
       1        1         1.333825         -0.001500
       1        1         0.889423          0.000000
       1        1         0.560986          0.001500
       1        1         0.184475          0.003000
C (gradient)     :     257.374733
Error on C       :       6.891315
Correlation coeff:       0.998926
Stress intercept :       0.939415
 
       2        7         1.270384         -0.003000
       2        7         1.140856         -0.001500
       2        7         0.889423          0.000000
       2        7         0.889712          0.001500
       2        7         0.764120          0.003000
C (gradient)     :      84.244800
Error on C       :      13.812060
Correlation coeff:       0.961965
Stress intercept :       0.990899
 
       3        7         1.270384         -0.003000
       3        7         1.140856         -0.001500
       3        7         0.889423          0.000000
       3        7         0.889712          0.001500
       3        7         0.764120          0.003000
C (gradient)     :      84.244800
Error on C       :      13.812060
Correlation coeff:       0.961965
Stress intercept :       0.990899
 
       4        4         0.578133         -0.003000
       4        4         0.383278         -0.001500
       4        4        -0.000000          0.000000
       4        4        -0.019593          0.001500
       4        4        -0.219139          0.003000
C (gradient)     :     133.161000
Error on C       :      19.673604
Correlation coeff:       0.968783
Stress intercept :       0.144536
 
 
  ============================
  Summary of elastic constants
  ============================
 
 id  i  j       Cij (GPa)
 1   1  1     257.37473 +/-   6.891
 4   4  4     133.16100 +/-  19.674
 7   1  2      84.24480 +/-   9.767
 
      =====================================
      Elastic Stiffness Constants Cij (GPa)
      =====================================
 
   257.37473    84.24480    84.24480     0.00000     0.00000     0.00000
    84.24480   257.37473    84.24480     0.00000     0.00000     0.00000
    84.24480    84.24480   257.37473     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000   133.16100     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000   133.16100     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000   133.16100
 
      ========================================
      Elastic Compliance Constants Sij (1/GPa)
      ========================================
 
   0.0046334  -0.0011426  -0.0011426   0.0000000   0.0000000   0.0000000
  -0.0011426   0.0046334  -0.0011426   0.0000000   0.0000000   0.0000000
  -0.0011426  -0.0011426   0.0046334   0.0000000   0.0000000   0.0000000
   0.0000000   0.0000000   0.0000000   0.0075097   0.0000000   0.0000000
   0.0000000   0.0000000   0.0000000   0.0000000   0.0075097   0.0000000
   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0075097
 
Bulk modulus    =   141.95478 +/-  6.904 (GPa)
 
Compressibility =     0.00704 (1/GPa)
 
  Axis   Young Modulus        Poisson Ratios
         (GPa)
   X      215.82450       Exy=  0.2466 Exz=  0.2466
   Y      215.82450       Eyx=  0.2466 Eyz=  0.2466
   Z      215.82450       Ezx=  0.2466 Ezy=  0.2466
 
      ====================================================
      Elastic constants for polycrystalline material (GPa)
      ====================================================
 
                                 Voigt       Reuss        Hill 
Bulk modulus              :     141.95478   141.95478   141.95478 
Shear modulus (Lame Mu)   :     114.52259   109.56946   112.04602 
Lame lambda               :      65.60639    68.90847    67.25743 
 
Universal anisotropy index:       0.22603 
