***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time:  3-OCT-2026 13:31                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/cold.dat



        The title on the file is: Miozzi author-described staged reconstruction
             The data in the file is for:T  ,P  ,V
               with esds in the file for:P  ,V

Only data available is for V: This will be selected

           The title on the data file is:  Miozzi author-described staged reconstruction

  THE  36 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        CM^3/MOL
  1  1    10.7000   0.20000   298.000   6.41749   0.00030
  2  1    11.4000   0.20000   298.000   6.39220   0.00060
  3  1    12.0000   0.20000   298.000   6.37624   0.00030
  4  1    14.3000   0.20000   298.000   6.31120   0.00030
  5  1    16.0000   0.20000   298.000   6.25971   0.00030
  6  1    17.4000   0.20000   298.000   6.22057   0.00030
  7  1    18.9000   0.20000   298.000   6.18654   0.00060
  8  1    20.5000   0.20000   298.000   6.14258   0.00030
  9  1    21.7000   0.20000   298.000   6.10976   0.00030
 10  1    22.8000   0.20000   298.000   6.08236   0.00030
 11  1    24.3000   0.20000   298.000   6.04533   0.00060
 12  1    25.7000   0.20000   298.000   6.00648   0.00030
 13  1    28.1000   0.20000   298.000   5.95048   0.00241
 14  1    29.4000   0.20000   298.000   5.92850   0.00060
 15  1    30.8000   0.20000   298.000   5.89658   0.00060
 16  1    41.2640   0.00000   300.000   5.73699   0.00060
 17  1    41.4637   0.00000   300.000   5.74091   0.00120
 18  1    45.8952   0.00000   300.000   5.68520   0.00030
 19  1    47.8948   0.00000   300.000   5.64907   0.00090
 20  1    74.5582   0.00000   300.000   5.31665   0.00000
 21  1    86.0727   0.00000   300.000   5.20463   0.00151
 22  1    112.958   0.00000   300.000   4.98422   0.00060
 23  1    113.189   0.00000   300.000   4.98934   0.00060
 24  1    116.140   0.00000   300.000   4.97308   0.00090
 25  1    116.108   0.00000   300.000   4.97188   0.00060
 26  1    78.2719   0.00000   300.000   5.27750   0.00120
 27  1    79.5902   0.00000   300.000   5.27509   0.00090
 28  1    84.9652   0.00000   300.000   5.23113   0.00090
 29  1    86.9021   0.00000   300.000   5.19349   0.00181
 30  1    89.6533   0.00000   300.000   5.16940   0.00120
 31  1    87.3702   0.00000   300.000   5.18687   0.00120
 32  1    92.5792   0.00000   300.000   5.14592   0.00060
 33  1    103.334   0.00000   300.000   5.07245   0.00060
 34  1    105.307   0.00000   300.000   5.06462   0.00060
 35  1    110.259   0.00000   300.000   5.01072   0.00090
 36  1    110.753   0.00000   300.000   5.00410   0.00060

      Esds available for some data points for:  P, V

EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters


INPUT EOS>pr

     Available equations of state are:
     1=Murnaghan, 2=Birch-Murnaghan, 3=Vinet, 4=Natural Strain, 5=Tait, 6=APL, 7=Kumar,

     Input choice (0 for none, space for no change):2

INPUT ORDER OF EOS (2,3,4):3


INPUT EOS PARAMETERS, <CR> FOR NO CHANGE:
          VALUE OF V0    (     1.000):6.8682515367799999
          VALUE OF K0    (    10.000):129
          VALUE OF Kp    (     4.000):6.24
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86825           :Reference pressure volume: units as volume data
      K0:  129.000           :Bulk modulus: same units as pressure data
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>pscale

     This command allows you to label the output parameters with the pressure scale name (e.g. 'GPa')
     It does not change the parameter values or the P values in the dataset!

     No pressure scale name has been set

     Input name of pressure scale, blank for no change, or 'none':GPa

     The pressure scale name is: GPa

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86825           :Reference pressure volume: units as volume data
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>vscale

     This command allows you to label the output parameters with the volume scale name (e.g. 'cm3/mol')
     For linear data and Eos, use this for the name of the linear units (e.g. 'A')
     It does not change the parameter values or the values of the data!

     No volume/linear scale name has been set

     Input name of volume scale, blank for no change, or 'none':cm^3/mol

     The volume scale name is: cm^3/mol

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86825           :Reference pressure volume: units are cm^3/mol
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

*************************************************Exiting from INPUT ***************************************************


EOSFIT-7.6>fit
      36 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86825           :Reference pressure volume: units are cm^3/mol
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.83303         -0.03522          0.10716          -0.33
 K0      1       136.50928          7.50928         29.59003           0.25
 Kp      1         6.31179          0.07179          1.10508           0.06
 Kpp     0        -0.08457  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.83455          0.00152          0.03045           0.05
 K0      1       136.57304          0.06376          9.18415           0.01
 Kp      1         6.30802         -0.00377          0.33536          -0.01
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.83455          0.00000          0.03017           0.00
 K0      1       136.57272         -0.00032          9.09158          -0.00
 Kp      1         6.30804          0.00002          0.33131           0.00
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.83455          0.00000          0.03017           0.00
 K0      1       136.57272         -0.00032          9.09158          -0.00
 Kp      1         6.30804          0.00002          0.33131           0.00
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE  36 LOADED DATA ARE AS FOLLOWS:
<--------------------Observed Values----------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                        CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   6.41749   0.00030   10.4775   0.22246   1.11229   6.41035   0.00714   23.7209   1.0000000
  2  1    11.4000   0.20000   298.000   6.39220   0.00060   11.2728   0.12718   0.63590   6.38822   0.00398   6.61634   1.0000000
  3  1    12.0000   0.20000   298.000   6.37624   0.00030   11.7855   0.21450   1.07249   6.36964   0.00660   21.9140   1.0000000
  4  1    14.3000   0.20000   298.000   6.31120   0.00030   13.9656   0.33441   1.67203   6.30161   0.00960   31.8750   1.0000000
  5  1    16.0000   0.20000   298.000   6.25971   0.00030   15.7995   0.20048   1.00240   6.25425   0.00547   18.1498   1.0000000
  6  1    17.4000   0.20000   298.000   6.22057   0.00030   17.2611   0.13894   0.69468   6.21693   0.00364   12.0893   1.0000000
  7  1    18.9000   0.20000   298.000   6.18654   0.00060   18.5808   0.31921   1.59605   6.17849   0.00805   13.3720   1.0000000
  8  1    20.5000   0.20000   298.000   6.14258   0.00030   20.3567   0.14331   0.71655   6.13912   0.00346   11.4955   1.0000000
  9  1    21.7000   0.20000   298.000   6.10976   0.00030   21.7366   -0.0366   0.18305   6.11062  -0.00086   2.84100   1.0000000
 10  1    22.8000   0.20000   298.000   6.08236   0.00030   22.9253   -0.1253   0.62660   6.08521   -0.0029   9.47476   1.0000000
 11  1    24.3000   0.20000   298.000   6.04533   0.00060   24.5869   -0.2869   1.43448   6.05162   -0.0063   10.4518   1.0000000
 12  1    25.7000   0.20000   298.000   6.00648   0.00030   26.3999   -0.6999   3.49946   6.02129   -0.0148   49.1823   1.0000000
 13  1    28.1000   0.20000   298.000   5.95048   0.00241   29.1468   -1.0468   5.23376   5.97144   -0.0210   8.70017   1.0000000
 14  1    29.4000   0.20000   298.000   5.92850   0.00060   30.2695   -0.8695   4.34747   5.94548   -0.0170   28.1931   1.0000000
 15  1    30.8000   0.20000   298.000   5.89658   0.00060   31.9463   -1.1463   5.73145   5.91828   -0.0217   36.0383   1.0000000
 16  1    41.2640   0.00000   300.000   5.73699   0.00060   41.2246   0.03941       INF   5.73637   0.00062   1.03568   1.0000000
 17  1    41.4637   0.00000   300.000   5.74091   0.00120   40.9780   0.48575       INF   5.73321   0.00769   6.38790   1.0000000
 18  1    45.8952   0.00000   300.000   5.68520   0.00030   44.5854   1.30983       INF   5.66576   0.01944   64.5750   1.0000000
 19  1    47.8948   0.00000   300.000   5.64907   0.00090   47.0411   0.85372       INF   5.63682   0.01225   13.5573   1.0000000
 20  1    74.5582   0.00000   300.000   5.31665   0.00000   74.6514   -0.0932       INF   5.31759  -0.00094       INF   1.0000000
 21  1    86.0727   0.00000   300.000   5.20463   0.00151   86.4011   -0.3284       INF   5.20759   -0.0030   1.96210   1.0000000
 22  1    112.958   0.00000   300.000   4.98422   0.00060   114.161   -1.2037       INF   4.99275   -0.0085   14.1583   1.0000000
 23  1    113.189   0.00000   300.000   4.98934   0.00060   113.437   -0.2489       INF   4.99111   -0.0018   2.93444   1.0000000
 24  1    116.140   0.00000   300.000   4.97308   0.00090   115.751   0.38842       INF   4.97038   0.00270   2.98933   1.0000000
 25  1    116.108   0.00000   300.000   4.97188   0.00060   115.924   0.18314       INF   4.97061   0.00127   2.11333   1.0000000
 26  1    78.2719   0.00000   300.000   5.27750   0.00120   78.5968   -0.3250       INF   5.28067   -0.0032   2.62563   1.0000000
 27  1    79.5902   0.00000   300.000   5.27509   0.00090   78.8452   0.74500       INF   5.26790   0.00719   7.96082   1.0000000
 28  1    84.9652   0.00000   300.000   5.23113   0.00090   83.4917   1.47351       INF   5.21762   0.01351   14.9615   1.0000000
 29  1    86.9021   0.00000   300.000   5.19349   0.00181   87.6497   -0.7476       INF   5.20015   -0.0067   3.68348   1.0000000
 30  1    89.6533   0.00000   300.000   5.16940   0.00120   90.4014   -0.7481       INF   5.17589   -0.0065   5.38508   1.0000000
 31  1    87.3702   0.00000   300.000   5.18687   0.00120   88.3992   -1.0290       INF   5.19598   -0.0091   7.56017   1.0000000
 32  1    92.5792   0.00000   300.000   5.14592   0.00060   93.1546   -0.5754       INF   5.15078   -0.0049   8.07009   1.0000000
 33  1    103.334   0.00000   300.000   5.07245   0.00060   102.238   1.09542       INF   5.06398   0.00847   14.0696   1.0000000
 34  1    105.307   0.00000   300.000   5.06462   0.00060   103.250   2.05734       INF   5.04891   0.01572   26.0956   1.0000000
 35  1    110.259   0.00000   300.000   5.01072   0.00090   110.458   -0.1986       INF   5.01217   -0.0014   1.59839   1.0000000
 36  1    110.753   0.00000   300.000   5.00410   0.00060   111.373   -0.6203       INF   5.00858   -0.0045   7.44140   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  36 DATA:
      MAXIMUM DELTA-PRESSURE= 2.057


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -98.0      93.8
    K0   :     -98.0     100.0     -98.7
    Kp   :      93.8     -98.7     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.00091  -0.26881   0.00937
    K0   :  -0.26881  82.65678  -2.97444
    Kp   :   0.00937  -2.97444   0.10977

 UPDATE EOS PARAMETERS (Y/N)?y
                                       FURTHER CALCULATIONS (Y/N)?n

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage1.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83(3)           :Reference pressure volume: units are cm^3/mol
      K0:  137(9)            :Bulk modulus: units are GPa
      Kp:  6.3(3)            :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

      Do you want to save this EoS to file (Y/N) <Y>?y


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage1.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage1.eos


EOSFIT-7.6>clear

*****WARNING: This command will delete all of your data loaded in EosFit

Are you sure you want to clear all data? (Y/N) <N>?y
     All data has been cleared from EosFit
     The datafiles have not been changed

EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/all.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/all.dat



        The title on the file is: Miozzi author-described staged reconstruction
             The data in the file is for:T  ,P  ,V
               with esds in the file for:T  ,P  ,V

Only data available is for V: This will be selected

           The title on the data file is:  Miozzi author-described staged reconstruction
           The calculated values are from:

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   6.41749   0.00030   10.4775   0.22246   1.11229   6.41035   0.00714   23.7209
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.2728   0.12718   0.63590   6.38822   0.00398   6.61634
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.7855   0.21450   1.07249   6.36964   0.00660   21.9140
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   13.9656   0.33441   1.67203   6.30161   0.00960   31.8750
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.7995   0.20048   1.00240   6.25425   0.00547   18.1498
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2611   0.13894   0.69468   6.21693   0.00364   12.0893
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.5808   0.31921   1.59605   6.17849   0.00805   13.3720
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.3567   0.14331   0.71655   6.13912   0.00346   11.4955
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.7366   -0.0366   0.18305   6.11062  -0.00086   2.84100
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.9253   -0.1253   0.62660   6.08521   -0.0029   9.47476
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.5869   -0.2869   1.43448   6.05162   -0.0063   10.4518
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.3999   -0.6999   3.49946   6.02129   -0.0148   49.1823
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   29.1468   -1.0468   5.23376   5.97144   -0.0210   8.70017
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.2695   -0.8695   4.34747   5.94548   -0.0170   28.1931
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   31.9463   -1.1463   5.73145   5.91828   -0.0217   36.0383
 16  1    41.2640   0.00000   300.000   1.00000   5.73699   0.00060   41.2246   0.03941       INF   5.73637   0.00062   1.03568
 17  1    47.7627   0.17530   1759.00   47.1000   5.80203   0.00181   37.2550   10.5076   59.9409   5.63871   0.16332   90.4022
 18  1    41.4637   0.00000   300.000   1.00000   5.74091   0.00120   40.9780   0.48575       INF   5.73321   0.00769   6.38790
 19  1    52.7597   0.00000   2038.00   51.9700   5.77373   0.00120   38.9493   13.8104       INF   5.56991   0.20382   169.223
 20  1    53.2482   0.00000   2117.00   80.2700   5.79782   0.00090   37.5042   15.7440       INF   5.56345   0.23437   259.453
 21  1    45.8952   0.00000   300.000   1.00000   5.68520   0.00030   44.5854   1.30983       INF   5.66576   0.01944   64.5750
 22  1    52.5287   0.19390   1818.00   45.4000   5.74934   0.00181   40.4502   12.0785   62.2925   5.57298   0.17635   97.6142
 23  1    51.7554   0.19780   1485.00   65.4000   5.75988   0.00120   39.7969   11.9585   60.4577   5.58334   0.17654   146.573
 24  1    53.4857   0.02980   1519.00   56.8000   5.71772   0.00060   42.4538   11.0318   370.196   5.56032   0.15740   261.372
 25  1    55.2250   0.08050   1632.00   167.600   5.71381   0.00090   42.7065   12.5185   155.510   5.53773   0.17608   194.923
 26  1    55.0323   0.20950   1752.00   134.400   5.72194   0.00090   42.1828   12.8496   61.3344   5.54021   0.18173   201.181
 27  1    55.7346   0.21000   1922.00   99.9000   5.70086   0.00060   43.5500   12.1846   58.0220   5.53121   0.16965   281.705
 28  1    56.0703   0.24590   2205.00   94.9000   5.70538   0.00090   43.2544   12.8158   52.1181   5.52694   0.17843   197.529
 29  1    47.8948   0.00000   300.000   1.00000   5.64907   0.00090   47.0411   0.85372       INF   5.63682   0.01225   13.5573
 30  1    59.8178   1.79250   2503.00   117.300   5.73699   0.00060   41.2246   18.5933   10.3728   5.48056   0.25643   425.815
 31  1    56.3606   0.00000   2338.00   141.400   5.73970   0.00090   41.0538   15.3069       INF   5.52327   0.21643   239.598
 32  1    57.5786   0.00000   2012.00   106.200   5.69604   0.00181   43.8667   13.7119       INF   5.50800   0.18804   104.084
 33  1    60.5985   0.61530   2575.00   137.400   5.71742   0.00120   42.4732   18.1253   29.4577   5.47118   0.24624   204.446
 34  1    64.2166   0.29990   3188.00   198.400   5.71832   0.00090   42.4150   21.8016   72.6962   5.42889   0.28944   320.415
 35  1    66.3664   2.61630   3399.00   220.600   5.71320   0.00120   42.7456   23.6208   9.02833   5.40463   0.30857   256.197
 36  1    60.8415   0.22430   2486.00   117.200   5.68189   0.00090   44.8066   16.0349   71.4887   5.46828   0.21361   236.473
 37  1    59.8406   0.36830   2375.00   116.100   5.67286   0.00060   45.4139   14.4267   39.1711   5.48029   0.19257   319.772
 38  1    55.4330   0.23860   1892.00   115.100   5.68731   0.00090   44.4451   10.9879   46.0517   5.53506   0.15224   168.539
 39  1    54.0088   0.06230   1578.00   102.100   5.69393   0.00090   44.0059   10.0029   160.561   5.55347   0.14047   155.499
 40  1    54.0102   0.07230   1450.00   132.200   5.68339   0.00120   44.7060   9.30426   128.690   5.55345   0.12995   107.890
 41  1    53.1036   0.05400   1324.00   323.000   5.67707   0.00181   45.1298   7.97387   147.664   5.56535   0.11172   61.8369
 42  1    74.5582   0.00000   300.000   1.00000   5.31665   0.00000   74.6514   -0.0932       INF   5.31759  -0.00094       INF
 43  1    80.9147   0.05200   1441.00   63.3000   5.37566   0.00120   69.0083   11.9064   228.969   5.25526   0.12041   99.9719
 44  1    86.0852   0.20700   2104.00   58.2000   5.34134   0.00211   72.2470   13.8382   66.8513   5.20748   0.13386   63.5097
 45  1    87.3474   0.35210   2347.00   89.0000   5.34525   0.00271   71.8716   15.4758   43.9527   5.19618   0.14907   55.0096
 46  1    88.4302   0.15740   2496.00   103.800   5.34254   0.00151   72.1313   16.2989   103.551   5.18660   0.15595   103.582
 47  1    84.4279   0.09710   1797.00   68.8000   5.33712   0.00151   72.6530   11.7749   121.266   5.22252   0.11460   76.1189
 48  1    83.7653   0.06020   1696.00   96.2000   5.33351   0.00181   73.0024   10.7630   178.787   5.22861   0.10490   58.0645
 49  1    81.8676   0.08840   1448.00   134.500   5.34465   0.00151   71.9292   9.93837   112.425   5.24626   0.09839   65.3507
 50  1    84.6540   0.29980   1934.00   69.9000   5.34766   0.00151   71.6414   13.0127   43.4045   5.22046   0.12721   84.4921
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    85.2337   0.09740   2013.00   70.3000   5.34616   0.00211   71.7851   13.4486   138.076   5.21518   0.13098   62.1412
 52  1    85.5269   0.10540   2084.00   66.4000   5.34917   0.00181   71.4977   14.0291   133.104   5.21252   0.13665   75.6368
 53  1    85.7756   0.15820   2153.00   65.0000   5.35308   0.00181   71.1255   14.6501   92.6047   5.21027   0.14281   79.0490
 54  1    87.2338   0.28690   2409.00   76.8000   5.35880   0.00151   70.5843   16.6495   58.0325   5.19719   0.16161   107.345
 55  1    87.2668   0.25650   2468.00   78.5000   5.36121   0.00241   70.3574   16.9094   65.9235   5.19690   0.16432   68.2132
 56  1    87.5602   0.33350   2596.00   95.6000   5.39343   0.00271   67.3784   20.1818   60.5151   5.19429   0.19914   73.4853
 57  1    87.2882   0.32540   2558.00   111.200   5.37265   0.00271   69.2877   18.0004   55.3179   5.19671   0.17595   64.9262
 58  1    86.0727   0.00000   300.000   1.00000   5.20463   0.00151   86.4011   -0.3284       INF   5.20759   -0.0030   1.96210
 59  1    97.9519   0.09650   2064.00   104.800   5.23535   0.00181   83.0364   14.9154   154.564   5.10638   0.12896   71.3838
 60  1    96.6231   0.14490   1857.00   11.0000   5.23053   0.00120   83.5568   13.0663   90.1743   5.11716   0.11337   94.1244
 61  1    95.9346   0.05390   1766.00   87.0000   5.21849   0.00151   84.8697   11.0649   205.285   5.12280   0.09569   63.5555
 62  1    94.7072   0.02230   1568.00   119.200   5.21758   0.00120   84.9690   9.73820   436.691   5.13294   0.08465   70.2800
 63  1    100.786   0.13650   2345.00   66.3000   5.21999   0.00120   84.7049   16.0808   117.808   5.08381   0.13618   113.068
 64  1    102.933   0.27910   2657.00   81.6000   5.22360   0.00151   84.3097   18.6228   66.7244   5.06707   0.15653   103.972
 65  1    99.8939   0.19860   2206.00   110.700   5.22601   0.00120   84.0473   15.8466   79.7913   5.09085   0.13516   112.220
 66  1    99.4396   0.47720   2371.00   69.5000   5.22541   0.00120   84.1128   15.3268   32.1182   5.09446   0.13095   108.723
 67  1    100.458   0.17530   2555.00   62.2000   5.22752   0.00120   83.8836   16.5745   94.5492   5.08639   0.14113   117.175
 68  1    100.049   0.16180   2426.00   56.3000   5.22933   0.00090   83.6875   16.3618   101.124   5.08962   0.13970   154.656
 69  1    103.518   0.40420   2746.00   106.700   5.24017   0.00151   82.5189   20.9995   51.9534   5.06256   0.17761   117.971
 70  1    104.686   0.25690   2889.00   141.600   5.22601   0.00120   84.0473   20.6387   80.3373   5.05362   0.17239   143.129
 71  1    105.781   0.28360   3028.00   130.200   5.22752   0.00151   83.8836   21.8975   77.2125   5.04533   0.18219   121.015
 72  1    106.169   0.35290   3054.00   114.200   5.21758   0.00120   84.9690   21.2001   60.0739   5.04241   0.17518   145.444
 73  1    106.992   0.38770   3227.00   98.9000   5.23806   0.00181   82.7449   24.2473   62.5414   5.03624   0.20182   111.710
 74  1    120.432   0.18290   1640.00   68.8000   5.02307   0.00120   108.769   11.6634   63.7691   4.94106   0.08200   68.0847
 75  1    119.949   0.16270   1564.00   131.600   5.01554   0.00120   109.796   10.1537   62.4076   4.94431   0.07123   59.1369
 76  1    123.144   0.39270   2044.00   69.8000   5.01976   0.00120   109.220   13.9242   35.4575   4.92302   0.09673   80.3137
 77  1    121.906   0.32560   1865.00   66.1000   5.01042   0.00090   110.499   11.4070   35.0338   4.93121   0.07921   87.6857
 78  1    120.651   0.07640   1702.00   76.3000   5.01193   0.00090   110.292   10.3593   135.594   4.93959   0.07233   80.0744
 79  1    112.958   0.00000   300.000   1.00000   4.98422   0.00060   114.161   -1.2037       INF   4.99275   -0.0085   14.1583
 80  1    125.651   0.47160   2272.00   94.1000   5.00621   0.00090   111.081   14.5697   30.8942   4.90666   0.09955   110.201
 81  1    127.198   0.58910   2590.00   85.5000   5.00590   0.00090   111.123   16.0753   27.2880   4.89671   0.10920   120.886
 82  1    129.307   1.47550   2976.00   112.000   5.02337   0.00120   108.728   20.5792   13.9473   4.88332   0.14005   116.278
 83  1    126.107   0.58340   2539.00   116.200   5.02156   0.00120   108.974   17.1335   29.3683   4.90371   0.11785   97.8455
 84  1    113.189   0.00000   300.000   1.00000   4.98934   0.00060   113.437   -0.2489       INF   4.99111   -0.0018   2.93444
 85  1    126.253   0.13940   1999.00   93.7000   4.99266   0.00090   112.971   13.2818   95.2783   4.90277   0.08988   99.5011
 86  1    128.027   0.24780   2240.00   83.8000   5.00079   0.00090   111.834   16.1930   65.3472   4.89142   0.10936   121.068
 87  1    116.140   0.00000   300.000   1.00000   4.97308   0.00090   115.751   0.38842       INF   4.97038   0.00270   2.98933
 88  1    116.108   0.00000   300.000   1.00000   4.97188   0.00060   115.924   0.18314       INF   4.97061   0.00127   2.11333
 89  1    78.2719   0.00000   300.000   1.00000   5.27750   0.00120   78.5968   -0.3250       INF   5.28067   -0.0032   2.62563
 90  1    79.5902   0.00000   300.000   1.00000   5.27509   0.00090   78.8452   0.74500       INF   5.26790   0.00719   7.96082
 91  1    84.7933   0.00000   1495.00   0.00000   5.33863   0.00090   72.5077   12.2856       INF   5.21918   0.11944   132.226
 92  1    95.8402   0.07130   1988.00   89.5000   5.24890   0.00090   81.5873   14.2529   199.901   5.12358   0.12532   138.734
 93  1    96.2599   0.18090   2034.00   69.8000   5.24799   0.00120   81.6833   14.5766   80.5781   5.12013   0.12786   106.159
 94  1    93.6379   0.10920   1577.00   124.000   5.23836   0.00090   82.7126   10.9253   100.048   5.14186   0.09650   106.828
 95  1    93.2074   0.06760   1424.00   104.700   5.22902   0.00090   83.7201   9.48728   140.344   5.14547   0.08355   92.4915
 96  1    94.9564   0.12590   1677.00   111.900   5.23685   0.00120   82.8744   12.0820   95.9650   5.13087   0.10598   87.9958
 97  1    94.9968   0.12640   1848.00   95.1000   5.24559   0.00090   81.9396   13.0571   103.300   5.13053   0.11505   127.365
 98  1    96.5191   0.25380   2117.00   83.3000   5.25251   0.00090   81.2046   15.3146   60.3411   5.11801   0.13450   148.892
 99  1    97.2071   0.20250   2247.00   101.400   5.25221   0.00090   81.2364   15.9707   78.8675   5.11241   0.13980   154.760
100  1    96.7316   0.19460   2254.00   80.6000   5.25853   0.00090   80.5697   16.1619   83.0520   5.11628   0.14225   157.479
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    95.7009   0.16150   2315.00   73.2000   5.26275   0.00090   80.1278   15.5731   96.4277   5.12472   0.13803   152.800
102  1    95.5797   0.29150   2421.00   65.9000   5.26606   0.00120   79.7820   15.7977   54.1945   5.12572   0.14034   116.521
103  1    95.6143   0.23060   2522.00   72.3000   5.27449   0.00120   78.9073   16.7070   72.4503   5.12543   0.14906   123.758
104  1    99.4972   0.29890   2812.00   141.400   5.26907   0.00120   79.4688   20.0285   67.0073   5.09400   0.17507   145.354
105  1    84.9652   0.00000   300.000   1.00000   5.23113   0.00090   83.4917   1.47351       INF   5.21762   0.01351   14.9615
106  1    86.9021   0.00000   300.000   1.00000   5.19349   0.00181   87.6497   -0.7476       INF   5.20015   -0.0067   3.68348
107  1    89.6533   0.00000   300.000   1.00000   5.16940   0.00120   90.4014   -0.7481       INF   5.17589   -0.0065   5.38508
108  1    96.9854   0.11910   1570.00   112.400   5.18687   0.00120   88.3992   8.58619   72.0923   5.11421   0.07266   60.3250
109  1    98.1540   0.08420   1774.00   73.6000   5.18898   0.00151   88.1601   9.99389   118.692   5.10475   0.08422   55.9421
110  1    96.9352   0.00000   1942.00   81.2000   5.23505   0.00120   83.0689   13.8663       INF   5.11462   0.12043   99.9870
111  1    95.7071   0.21520   2032.00   86.6000   5.24589   0.00120   81.9075   13.7996   64.1247   5.12467   0.12122   100.643
112  1    99.5253   0.21240   1937.00   87.5000   5.20614   0.00151   86.2335   13.2917   62.5787   5.09378   0.11236   74.6313
113  1    97.0770   0.33470   2187.00   104.500   5.25010   0.00120   81.4596   15.6174   46.6609   5.11347   0.13663   113.443
114  1    87.3702   0.00000   300.000   1.00000   5.18687   0.00120   88.3992   -1.0290       INF   5.19598   -0.0091   7.56017
115  1    100.672   0.00000   2486.00   125.000   5.20343   0.00241   86.5355   14.1363       INF   5.08471   0.11872   49.2868
116  1    100.704   0.00000   2262.00   107.000   5.22391   0.00151   84.2770   16.4273       INF   5.08445   0.13946   92.6287
117  1    100.307   0.23310   2238.00   137.000   5.21909   0.00181   84.8038   15.5035   66.5102   5.08758   0.13151   72.7916
118  1    92.5792   0.00000   300.000   1.00000   5.14592   0.00060   93.1546   -0.5754       INF   5.15078   -0.0049   8.07009
119  1    103.334   0.00000   300.000   1.00000   5.07245   0.00060   102.238   1.09542       INF   5.06398   0.00847   14.0696
120  1    105.307   0.00000   300.000   1.00000   5.06462   0.00060   103.250   2.05734       INF   5.04891   0.01572   26.0956
121  1    113.107   0.22800   1735.00   69.4000   5.07456   0.00060   101.967   11.1396   48.8581   4.99169   0.08287   137.607
122  1    114.567   0.15890   1975.00   102.400   5.08479   0.00090   100.660   13.9071   87.5209   4.98137   0.10343   114.497
123  1    113.340   0.20610   1860.00   85.2000   5.08389   0.00120   100.775   12.5645   60.9632   4.99004   0.09385   77.9237
124  1    119.746   0.33830   1810.00   81.0000   5.02728   0.00090   108.197   11.5490   34.1384   4.94568   0.08160   90.3309
125  1    110.259   0.00000   300.000   1.00000   5.01072   0.00090   110.458   -0.1986       INF   5.01217   -0.0014   1.59839
126  1    123.422   1.02570   2326.00   1.00000   5.04324   0.00090   106.058   17.3638   16.9287   4.92119   0.12205   135.110
127  1    121.487   0.38600   2273.00   64.8000   5.05077   0.00060   105.062   16.4252   42.5523   4.93400   0.11677   193.896
128  1    122.164   0.60390   2445.00   83.8000   5.05559   0.00120   104.428   17.7352   29.3678   4.92950   0.12609   104.685
129  1    121.996   0.80370   2430.00   92.8000   5.05258   0.00090   104.824   17.1720   21.3662   4.93062   0.12196   135.014
130  1    110.753   0.00000   300.000   1.00000   5.00410   0.00060   111.373   -0.6203       INF   5.00858   -0.0045   7.44140
131  1    126.534   0.10270   2386.00   97.8000   5.01885   0.00090   109.343   17.1914   167.395   4.90096   0.11789   130.506

      Esds available for some data points for:  P, T, V

EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83(3)           :Reference pressure volume: units are cm^3/mol
      K0:  137(9)            :Bulk modulus: units are GPa
      Kp:  6.3(3)            :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>th

     Available thermal expansion equations are:
       1=Berman 1988,  2=Fei 1995,  3=Modified HP1998,  4=Kroll,  5=Salje low-T,
     Available thermal-pressure EoS are:
       6=HP Thermal Pressure,  7=Mie-Gruneisen-Debye,  8=Einstein Oscillator,

     Input choice (0 for none, space for no change):7

INPUT THERMAL PARAMETERS FOR Mie-Gruneisen-Debye <CR> FOR NO CHANGE:

    Reference temperature ( 298.0K):300

     Do you want to use q-compromise version (Y/N) <N>?y

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (     6.835):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):420
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):1

*****INFORMATION*****

    Gamma0 is a refineable parameter in the thermal-pressure model, q is not defined for q-compromise

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):1.11

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83455           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30804           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

*************************************************Exiting from INPUT ***************************************************


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83455           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30804           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?n
           REFINE K0     (Y/N)?n
           REFINE Kp     (Y/N)?n
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0         6.83455  [NOT REFINED]
 K0      0       136.57272  [NOT REFINED]
 Kp      0         6.30804  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.19818          1.08818          0.09660          11.26
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0         6.83455  [NOT REFINED]
 K0      0       136.57272  [NOT REFINED]
 Kp      0         6.30804  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.19819          0.00000          0.01496           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0         6.83455  [NOT REFINED]
 K0      0       136.57272  [NOT REFINED]
 Kp      0         6.30804  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.19819          0.00000          0.01496           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   6.41749   0.00030   10.4630   0.23703   1.18513   6.40989   0.00761   25.2681   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.2583   0.14175   0.70873   6.38776   0.00444   7.37093   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.7709   0.22906   1.14532   6.36920   0.00704   23.3963   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   13.9510   0.34897   1.74486   6.30119   0.01001   33.2543   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.7850   0.21505   1.07523   6.25385   0.00586   19.4658   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2465   0.15350   0.76751   6.21655   0.00402   13.3530   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.5662   0.33378   1.66888   6.17813   0.00842   13.9786   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.3421   0.15788   0.78938   6.13877   0.00381   12.6610   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.7220   -0.0220   0.11022   6.11028  -0.00051   1.71030   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.9108   -0.1108   0.55377   6.08488   -0.0025   8.36781   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.5723   -0.2723   1.36165   6.05130   -0.0060   9.91817   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.3853   -0.6853   3.42663   6.02098   -0.0145   48.1529   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   29.1322   -1.0322   5.16093   5.97114   -0.0207   8.57824   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.2549   -0.8549   4.27464   5.94519   -0.0167   27.7164   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   31.9317   -1.1317   5.65862   5.91800   -0.0214   35.5759   1.0000000
 16  1    41.2640   0.00000   300.000   1.00000   5.73699   0.00060   41.2246   0.03941       INF   5.73637   0.00062   1.03568   1.0000000
 17  1    47.7627   0.17530   1759.00   47.1000   5.80203   0.00181   48.7689   -1.0062   5.73978   5.81925   -0.0172   9.52966   1.0000000
 18  1    41.4637   0.00000   300.000   1.00000   5.74091   0.00120   40.9780   0.48575       INF   5.73321   0.00769   6.38790   1.0000000
 19  1    52.7597   0.00000   2038.00   51.9700   5.77373   0.00120   52.6958   0.06392       INF   5.77268   0.00105   0.87336   1.0000000
 20  1    53.2482   0.00000   2117.00   80.2700   5.79782   0.00090   51.8831   1.36503       INF   5.77505   0.02277   25.2069   1.0000000
 21  1    45.8952   0.00000   300.000   1.00000   5.68520   0.00030   44.5854   1.30983       INF   5.66576   0.01944   64.5750   1.0000000
 22  1    52.5287   0.19390   1818.00   45.4000   5.74934   0.00181   52.4360   0.09268   0.47799   5.74785   0.00149   0.82242   1.0000000
 23  1    51.7554   0.19780   1485.00   65.4000   5.75988   0.00120   49.1201   2.63534   13.3233   5.71806   0.04182   34.7223   1.0000000
 24  1    53.4857   0.02980   1519.00   56.8000   5.71772   0.00060   52.0487   1.43696   48.2202   5.69568   0.02204   36.6052   1.0000000
 25  1    55.2250   0.08050   1632.00   167.600   5.71381   0.00090   53.2046   2.02037   25.0978   5.68308   0.03072   34.0128   1.0000000
 26  1    55.0323   0.20950   1752.00   134.400   5.72194   0.00090   53.6406   1.39172   6.64304   5.70049   0.02145   23.7463   1.0000000
 27  1    55.7346   0.21000   1922.00   99.9000   5.70086   0.00060   56.3680   -0.6334   3.01621   5.71057   -0.0097   16.1172   1.0000000
 28  1    56.0703   0.24590   2205.00   94.9000   5.70538   0.00090   58.3380   -2.2677   9.22207   5.74077   -0.0354   39.1802   1.0000000
 29  1    47.8948   0.00000   300.000   1.00000   5.64907   0.00090   47.0411   0.85372       INF   5.63682   0.01225   13.5573   1.0000000
 30  1    59.8178   1.79250   2503.00   117.300   5.73699   0.00060   58.6949   1.12295   0.62647   5.71937   0.01762   29.2588   1.0000000
 31  1    56.3606   0.00000   2338.00   141.400   5.73970   0.00090   57.2024   -0.8418       INF   5.75317   -0.0135   14.9050   1.0000000
 32  1    57.5786   0.00000   2012.00   106.200   5.69604   0.00181   57.4051   0.17354       INF   5.69341   0.00263   1.45508   1.0000000
 33  1    60.5985   0.61530   2575.00   137.400   5.71742   0.00120   60.5203   0.07821   0.12711   5.71621   0.00121   1.00639   1.0000000
 34  1    64.2166   0.29990   3188.00   198.400   5.71832   0.00090   65.3744   -1.1577   3.86044   5.73647   -0.0182   20.0945   1.0000000
 35  1    66.3664   2.61630   3399.00   220.600   5.71320   0.00120   67.3962   -1.0298   0.39360   5.72925   -0.0160   13.3186   1.0000000
 36  1    60.8415   0.22430   2486.00   117.200   5.68189   0.00090   62.1407   -1.2992   5.79232   5.70151   -0.0196   21.7187   1.0000000
 37  1    59.8406   0.36830   2375.00   116.100   5.67286   0.00060   61.8589   -2.0183   5.48000   5.70322   -0.0304   50.4135   1.0000000
 38  1    55.4330   0.23860   1892.00   115.100   5.68731   0.00090   57.0230   -1.5900   6.66389   5.71151   -0.0242   26.7953   1.0000000
 39  1    54.0088   0.06230   1578.00   102.100   5.69393   0.00090   54.0723   -0.0635   1.01956   5.69490  -0.00096   1.06472   1.0000000
 40  1    54.0102   0.07230   1450.00   132.200   5.68339   0.00120   53.7496   0.26068   3.60560   5.67950   0.00389   3.23374   1.0000000
 41  1    53.1036   0.05400   1324.00   323.000   5.67707   0.00181   53.1672   -0.0635   1.17683   5.67802  -0.00095   0.52365   1.0000000
 42  1    74.5582   0.00000   300.000   1.00000   5.31665   0.00000   74.6514   -0.0932       INF   5.31759  -0.00094       INF   1.0000000
 43  1    80.9147   0.05200   1441.00   63.3000   5.37566   0.00120   77.9800   2.93473   56.4371   5.34451   0.03116   25.8699   1.0000000
 44  1    86.0852   0.20700   2104.00   58.2000   5.34134   0.00211   86.5219   -0.4366   2.10940   5.34589   -0.0046   2.16050   1.0000000
 45  1    87.3474   0.35210   2347.00   89.0000   5.34525   0.00271   88.0923   -0.7450   2.11582   5.35307   -0.0078   2.88482   1.0000000
 46  1    88.4302   0.15740   2496.00   103.800   5.34254   0.00151   89.5455   -1.1153   7.08569   5.35424   -0.0117   7.76731   1.0000000
 47  1    84.4279   0.09710   1797.00   68.8000   5.33712   0.00151   84.4708   -0.0429   0.44213   5.33757  -0.00044   0.29519   1.0000000
 48  1    83.7653   0.06020   1696.00   96.2000   5.33351   0.00181   84.0123   -0.2470   4.10251   5.33606   -0.0026   1.41285   1.0000000
 49  1    81.8676   0.08840   1448.00   134.500   5.34465   0.00151   80.9568   0.91077   10.3029   5.33519   0.00946   6.28536   1.0000000
 50  1    84.6540   0.29980   1934.00   69.9000   5.34766   0.00151   84.5554   0.09859   0.32887   5.34663   0.00103   0.68570   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    85.2337   0.09740   2013.00   70.3000   5.34616   0.00211   85.3315   -0.0978   1.00428   5.34718   -0.0010   0.48594   1.0000000
 52  1    85.5269   0.10540   2084.00   66.4000   5.34917   0.00181   85.6125   -0.0856   0.81231   5.35007  -0.00090   0.49778   1.0000000
 53  1    85.7756   0.15820   2153.00   65.0000   5.35308   0.00181   85.7927   -0.0171   0.10812   5.35326  -0.00018   0.10003   1.0000000
 54  1    87.2338   0.28690   2409.00   76.8000   5.35880   0.00151   87.3016   -0.0678   0.23633   5.35952  -0.00072   0.47793   1.0000000
 55  1    87.2668   0.25650   2468.00   78.5000   5.36121   0.00241   87.5474   -0.2805   1.09375   5.36420   -0.0030   1.23997   1.0000000
 56  1    87.5602   0.33350   2596.00   95.6000   5.39343   0.00271   85.5938   1.96645   5.89639   5.37204   0.02139   7.89378   1.0000000
 57  1    87.2882   0.32540   2558.00   111.200   5.37265   0.00271   87.1986   0.08952   0.27512   5.37169   0.00096   0.35543   1.0000000
 58  1    86.0727   0.00000   300.000   1.00000   5.20463   0.00151   86.4011   -0.3284       INF   5.20759   -0.0030   1.96210   1.0000000
 59  1    97.9519   0.09650   2064.00   104.800   5.23535   0.00181   96.9911   0.96079   9.95640   5.22647   0.00887   4.91184   1.0000000
 60  1    96.6231   0.14490   1857.00   11.0000   5.23053   0.00120   95.8547   0.76839   5.30288   5.22346   0.00707   5.86768   1.0000000
 61  1    95.9346   0.05390   1766.00   87.0000   5.21849   0.00151   96.4396   -0.5050   9.36859   5.22310   -0.0046   3.06493   1.0000000
 62  1    94.7072   0.02230   1568.00   119.200   5.21758   0.00120   94.9555   -0.2483   11.1348   5.21985   -0.0023   1.88014   1.0000000
 63  1    100.786   0.13650   2345.00   66.3000   5.21999   0.00120   100.910   -0.1240   0.90809   5.22112   -0.0011   0.93987   1.0000000
 64  1    102.933   0.27910   2657.00   81.6000   5.22360   0.00151   103.014   -0.0813   0.29121   5.22435  -0.00075   0.49535   1.0000000
 65  1    99.8939   0.19860   2206.00   110.700   5.22601   0.00120   99.1389   0.75500   3.80164   5.21910   0.00691   5.73783   1.0000000
 66  1    99.4396   0.47720   2371.00   69.5000   5.22541   0.00120   100.526   -1.0862   2.27612   5.23544   -0.0100   8.32624   1.0000000
 67  1    100.458   0.17530   2555.00   62.2000   5.22752   0.00120   101.770   -1.3124   7.48660   5.23968   -0.0122   10.0951   1.0000000
 68  1    100.049   0.16180   2426.00   56.3000   5.22933   0.00090   100.541   -0.4917   3.03889   5.23387   -0.0045   5.03220   1.0000000
 69  1    103.518   0.40420   2746.00   106.700   5.24017   0.00151   101.936   1.58239   3.91487   5.22552   0.01465   9.72877   1.0000000
 70  1    104.686   0.25690   2889.00   141.600   5.22601   0.00120   104.610   0.07562   0.29437   5.22532   0.00069   0.57644   1.0000000
 71  1    105.781   0.28360   3028.00   130.200   5.22752   0.00151   105.561   0.22048   0.77744   5.22549   0.00203   1.34670   1.0000000
 72  1    106.169   0.35290   3054.00   114.200   5.21758   0.00120   106.854   -0.6853   1.94181   5.22384   -0.0063   5.19821   1.0000000
 73  1    106.992   0.38770   3227.00   98.9000   5.23806   0.00181   106.017   0.97536   2.51577   5.22902   0.00904   5.00132   1.0000000
 74  1    120.432   0.18290   1640.00   68.8000   5.02307   0.00120   119.331   1.10125   6.02105   5.01500   0.00807   6.69908   1.0000000
 75  1    119.949   0.16270   1564.00   131.600   5.01554   0.00120   119.750   0.19919   1.22427   5.01409   0.00145   1.20553   1.0000000
 76  1    123.144   0.39270   2044.00   69.8000   5.01976   0.00120   123.014   0.12964   0.33012   5.01881   0.00095   0.78864   1.0000000
 77  1    121.906   0.32560   1865.00   66.1000   5.01042   0.00090   122.861   -0.9549   2.93272   5.01738   -0.0070   7.70270   1.0000000
 78  1    120.651   0.07640   1702.00   76.3000   5.01193   0.00090   121.350   -0.6986   9.14369   5.01702   -0.0051   5.63872   1.0000000
 79  1    112.958   0.00000   300.000   1.00000   4.98422   0.00060   114.161   -1.2037       INF   4.99275   -0.0085   14.1583   1.0000000
 80  1    125.651   0.47160   2272.00   94.1000   5.00621   0.00090   126.701   -1.0504   2.22729   5.01383   -0.0076   8.43644   1.0000000
 81  1    127.198   0.58910   2590.00   85.5000   5.00590   0.00090   129.290   -2.0919   3.55106   5.02114   -0.0152   16.8644   1.0000000
 82  1    129.307   1.47550   2976.00   112.000   5.02337   0.00120   129.988   -0.6810   0.46154   5.02840   -0.0050   4.17361   1.0000000
 83  1    126.107   0.58340   2539.00   116.200   5.02156   0.00120   126.732   -0.6252   1.07172   5.02617   -0.0046   3.82363   1.0000000
 84  1    113.189   0.00000   300.000   1.00000   4.98934   0.00060   113.437   -0.2489       INF   4.99111   -0.0018   2.93444   1.0000000
 85  1    126.253   0.13940   1999.00   93.7000   4.99266   0.00090   126.405   -0.1525   1.09411   4.99374   -0.0011   1.20249   1.0000000
 86  1    128.027   0.24780   2240.00   83.8000   5.00079   0.00090   127.198   0.82922   3.34634   4.99485   0.00594   6.57041   1.0000000
 87  1    116.140   0.00000   300.000   1.00000   4.97308   0.00090   115.751   0.38842       INF   4.97038   0.00270   2.98933   1.0000000
 88  1    116.108   0.00000   300.000   1.00000   4.97188   0.00060   115.924   0.18314       INF   4.97061   0.00127   2.11333   1.0000000
 89  1    78.2719   0.00000   300.000   1.00000   5.27750   0.00120   78.5968   -0.3250       INF   5.28067   -0.0032   2.62563   1.0000000
 90  1    79.5902   0.00000   300.000   1.00000   5.27509   0.00090   78.8452   0.74500       INF   5.26790   0.00719   7.96082   1.0000000
 91  1    84.7933   0.00000   1495.00   0.00000   5.33863   0.00090   81.9108   2.88245       INF   5.30919   0.02944   32.5876   1.0000000
 92  1    95.8402   0.07130   1988.00   89.5000   5.24890   0.00090   94.9335   0.90666   12.7162   5.24040   0.00850   9.40878   1.0000000
 93  1    96.2599   0.18090   2034.00   69.8000   5.24799   0.00120   95.3978   0.86211   4.76569   5.23992   0.00808   6.70541   1.0000000
 94  1    93.6379   0.10920   1577.00   124.000   5.23836   0.00090   92.7710   0.86684   7.93813   5.23032   0.00804   8.89621   1.0000000
 95  1    93.2074   0.06760   1424.00   104.700   5.22902   0.00090   92.5560   0.65140   9.63606   5.22304   0.00599   6.62637   1.0000000
 96  1    94.9564   0.12590   1677.00   111.900   5.23685   0.00120   93.7324   1.22401   9.72205   5.22554   0.01131   9.38964   1.0000000
 97  1    94.9968   0.12640   1848.00   95.1000   5.24559   0.00090   94.1655   0.83127   6.57649   5.23782   0.00777   8.60060   1.0000000
 98  1    96.5191   0.25380   2117.00   83.3000   5.25251   0.00090   95.5835   0.93563   3.68649   5.24371   0.00881   9.74767   1.0000000
 99  1    97.2071   0.20250   2247.00   101.400   5.25221   0.00090   96.6563   0.55079   2.71995   5.24702   0.00519   5.74746   1.0000000
100  1    96.7316   0.19460   2254.00   80.6000   5.25853   0.00090   96.0456   0.68598   3.52509   5.25203   0.00651   7.20227   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    95.7009   0.16150   2315.00   73.2000   5.26275   0.00090   96.0923   -0.3914   2.42341   5.26650   -0.0037   4.15012   1.0000000
102  1    95.5797   0.29150   2421.00   65.9000   5.26606   0.00120   96.5954   -1.0158   3.48461   5.27586   -0.0098   8.13502   1.0000000
103  1    95.6143   0.23060   2522.00   72.3000   5.27449   0.00120   96.5298   -0.9155   3.96993   5.28340   -0.0089   7.39547   1.0000000
104  1    99.4972   0.29890   2812.00   141.400   5.26907   0.00120   99.4148   0.08247   0.27590   5.26828   0.00079   0.65957   1.0000000
105  1    84.9652   0.00000   300.000   1.00000   5.23113   0.00090   83.4917   1.47351       INF   5.21762   0.01351   14.9615   1.0000000
106  1    86.9021   0.00000   300.000   1.00000   5.19349   0.00181   87.6497   -0.7476       INF   5.20015   -0.0067   3.68348   1.0000000
107  1    89.6533   0.00000   300.000   1.00000   5.16940   0.00120   90.4014   -0.7481       INF   5.17589   -0.0065   5.38508   1.0000000
108  1    96.9854   0.11910   1570.00   112.400   5.18687   0.00120   98.4017   -1.4163   11.8917   5.19943   -0.0126   10.4257   1.0000000
109  1    98.1540   0.08420   1774.00   73.6000   5.18898   0.00151   99.7939   -1.6399   19.4767   5.20357   -0.0146   9.69108   1.0000000
110  1    96.9352   0.00000   1942.00   81.2000   5.23505   0.00120   96.0470   0.88821       INF   5.22684   0.00821   6.81270   1.0000000
111  1    95.7071   0.21520   2032.00   86.6000   5.24589   0.00120   95.6059   0.10117   0.47014   5.24494   0.00095   0.78785   1.0000000
112  1    99.5253   0.21240   1937.00   87.5000   5.20614   0.00151   99.1716   0.35364   1.66496   5.20297   0.00317   2.10811   1.0000000
113  1    97.0770   0.33470   2187.00   104.500   5.25010   0.00120   96.3990   0.67799   2.02565   5.24373   0.00637   5.29085   1.0000000
114  1    87.3702   0.00000   300.000   1.00000   5.18687   0.00120   88.3992   -1.0290       INF   5.19598   -0.0091   7.56017   1.0000000
115  1    100.672   0.00000   2486.00   125.000   5.20343   0.00241   103.870   -3.1979       INF   5.23256   -0.0291   12.0915   1.0000000
116  1    100.704   0.00000   2262.00   107.000   5.22391   0.00151   99.8170   0.88730       INF   5.21581   0.00810   5.37953   1.0000000
117  1    100.307   0.23310   2238.00   137.000   5.21909   0.00181   100.152   0.15572   0.66805   5.21767   0.00142   0.78521   1.0000000
118  1    92.5792   0.00000   300.000   1.00000   5.14592   0.00060   93.1546   -0.5754       INF   5.15078   -0.0049   8.07009   1.0000000
119  1    103.334   0.00000   300.000   1.00000   5.07245   0.00060   102.238   1.09542       INF   5.06398   0.00847   14.0696   1.0000000
120  1    105.307   0.00000   300.000   1.00000   5.06462   0.00060   103.250   2.05734       INF   5.04891   0.01572   26.0956   1.0000000
121  1    113.107   0.22800   1735.00   69.4000   5.07456   0.00060   113.289   -0.1822   0.79918   5.07598   -0.0014   2.35721   1.0000000
122  1    114.567   0.15890   1975.00   102.400   5.08479   0.00090   113.903   0.66486   4.18416   5.07957   0.00522   5.78124   1.0000000
123  1    113.340   0.20610   1860.00   85.2000   5.08389   0.00120   113.097   0.24264   1.17728   5.08198   0.00191   1.58361   1.0000000
124  1    119.746   0.33830   1810.00   81.0000   5.02728   0.00090   120.119   -0.3728   1.10206   5.03004   -0.0028   3.05690   1.0000000
125  1    110.259   0.00000   300.000   1.00000   5.01072   0.00090   110.458   -0.1986       INF   5.01217   -0.0014   1.59839   1.0000000
126  1    123.422   1.02570   2326.00   1.00000   5.04324   0.00090   122.110   1.31126   1.27840   5.03343   0.00981   10.8641   1.0000000
127  1    121.487   0.38600   2273.00   64.8000   5.05077   0.00060   120.690   0.79711   2.06506   5.04474   0.00603   10.0108   1.0000000
128  1    122.164   0.60390   2445.00   83.8000   5.05559   0.00120   121.434   0.72955   1.20807   5.05004   0.00555   4.60634   1.0000000
129  1    121.996   0.80370   2430.00   92.8000   5.05258   0.00090   121.709   0.28645   0.35641   5.05040   0.00218   2.40815   1.0000000
130  1    110.753   0.00000   300.000   1.00000   5.00410   0.00060   111.373   -0.6203       INF   5.00858   -0.0045   7.44140   1.0000000
131  1    126.534   0.10270   2386.00   97.8000   5.01885   0.00090   125.876   0.65833   6.41025   5.01404   0.00481   5.32516   1.0000000

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-3.198


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00022

 UPDATE EOS PARAMETERS (Y/N)?y
                                       FURTHER CALCULATIONS (Y/N)?n

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage2.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83455           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30804           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.198(15)         :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

      Do you want to save this EoS to file (Y/N) <Y>?y


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage2.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage2.eos


EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83455           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30804           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.198(15)         :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>th

     Available thermal expansion equations are:
       1=Berman 1988,  2=Fei 1995,  3=Modified HP1998,  4=Kroll,  5=Salje low-T,
     Available thermal-pressure EoS are:
       6=HP Thermal Pressure,  7=Mie-Gruneisen-Debye,  8=Einstein Oscillator,

     Input choice (0 for none, space for no change):7

INPUT THERMAL PARAMETERS FOR Mie-Gruneisen-Debye <CR> FOR NO CHANGE:

    Reference temperature ( 300.0K):300

     Do you want to use q-compromise version (Y/N) <N>?n

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (     6.835):
    Debye temperature in K:
                    VALUE OF ThMGD (   420.000):420
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):1

*****INFORMATION*****

    Gamma0 and q are  refineable parameters in the thermal-pressure model

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     2.198):
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):0.3

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83455           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30804           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.19819           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

*************************************************Exiting from INPUT ***************************************************


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83455           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30804           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.19819           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y
           REFINE q      (Y/N)?y

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.79441         -0.04014          0.07706          -0.52
 K0      1       151.14584         14.57313         21.98588           0.66
 Kp      1         5.74142         -0.56662          0.77767          -0.73
 Kpp     0        -0.05731  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.98614         -0.21204          0.28411          -0.75
 q       1         0.59312          0.29312          0.48282           0.61
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.79848          0.00407          0.02971           0.14
 K0      1       150.49097         -0.65488          9.27366          -0.07
 Kp      1         5.80124          0.05982          0.28389           0.21
 Kpp     0        -0.05937  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.98922          0.00308          0.13168           0.02
 q       1         0.64249          0.04938          0.25506           0.19
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.79848          0.00001          0.02774           0.00
 K0      1       150.48717         -0.00380          8.62858          -0.00
 Kp      1         5.80143          0.00019          0.26638           0.00
 Kpp     0        -0.05938  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.98942          0.00021          0.12330           0.00
 q       1         0.64303          0.00054          0.23800           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1         6.79848          0.00001          0.02774           0.00
 K0      1       150.48717         -0.00380          8.62858          -0.00
 Kp      1         5.80143          0.00019          0.26638           0.00
 Kpp     0        -0.05938  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.98942          0.00021          0.12330           0.00
 q       1         0.64303          0.00054          0.23800           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   6.41749   0.00030   10.2432   0.45683   2.28413   6.40346   0.01403   46.5978   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.0713   0.32868   1.64342   6.38234   0.00987   16.3833   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.6046   0.39542   1.97710   6.36457   0.01167   38.7637   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   13.8674   0.43259   2.16294   6.29923   0.01197   39.7550   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.7652   0.23480   1.17399   6.25352   0.00619   20.5616   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2742   0.12582   0.62912   6.21737   0.00320   10.6165   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.6343   0.26569   1.32847   6.18003   0.00651   10.8169   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.4611   0.03893   0.19463   6.14167   0.00092   3.04054   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.8779   -0.1779   0.88944   6.11383   -0.0041   13.4940   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   23.0967   -0.2967   1.48335   6.08896   -0.0066   21.9235   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.7977   -0.4977   2.48859   6.05602   -0.0107   17.7594   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.6505   -0.9505   4.75260   6.02622   -0.0197   65.5553   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   29.4516   -1.3516   6.75786   5.97711   -0.0266   11.0564   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.5944   -1.1944   5.97215   5.95148   -0.0230   38.1643   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   32.2993   -1.4993   7.49662   5.92459   -0.0280   46.5194   1.0000000
 16  1    41.2640   0.00000   300.000   1.00000   5.73699   0.00060   41.7064   -0.4424       INF   5.74396   -0.0070   11.5683   1.0000000
 17  1    47.7627   0.17530   1759.00   47.1000   5.80203   0.00181   48.6371   -0.8744   4.98820   5.81667   -0.0146   8.10520   1.0000000
 18  1    41.4637   0.00000   300.000   1.00000   5.74091   0.00120   41.4574   0.00631       INF   5.74081   0.00010   0.08235   1.0000000
 19  1    52.7597   0.00000   2038.00   51.9700   5.77373   0.00120   52.5129   0.24681       INF   5.76976   0.00397   3.29708   1.0000000
 20  1    53.2482   0.00000   2117.00   80.2700   5.79782   0.00090   51.6451   1.60307       INF   5.77169   0.02612   28.9178   1.0000000
 21  1    45.8952   0.00000   300.000   1.00000   5.68520   0.00030   45.0942   0.80101       INF   5.67334   0.01186   39.3829   1.0000000
 22  1    52.5287   0.19390   1818.00   45.4000   5.74934   0.00181   52.3468   0.18184   0.93782   5.74647   0.00286   1.58493   1.0000000
 23  1    51.7554   0.19780   1485.00   65.4000   5.75988   0.00120   49.1187   2.63670   13.3301   5.71864   0.04124   34.2393   1.0000000
 24  1    53.4857   0.02980   1519.00   56.8000   5.71772   0.00060   52.0772   1.40845   47.2636   5.69640   0.02132   35.4080   1.0000000
 25  1    55.2250   0.08050   1632.00   167.600   5.71381   0.00090   53.2051   2.01992   25.0921   5.68351   0.03030   33.5441   1.0000000
 26  1    55.0323   0.20950   1752.00   134.400   5.72194   0.00090   53.5996   1.43277   6.83901   5.70019   0.02175   24.0736   1.0000000
 27  1    55.7346   0.21000   1922.00   99.9000   5.70086   0.00060   56.3024   -0.5677   2.70357   5.70942   -0.0086   14.2074   1.0000000
 28  1    56.0703   0.24590   2205.00   94.9000   5.70538   0.00090   58.1922   -2.1219   8.62907   5.73782   -0.0324   35.9137   1.0000000
 29  1    47.8948   0.00000   300.000   1.00000   5.64907   0.00090   47.5652   0.32960       INF   5.64435   0.00472   5.22645   1.0000000
 30  1    59.8178   1.79250   2503.00   117.300   5.73699   0.00060   58.4274   1.39048   0.77572   5.71568   0.02132   35.3953   1.0000000
 31  1    56.3606   0.00000   2338.00   141.400   5.73970   0.00090   56.9769   -0.6163       INF   5.74933   -0.0096   10.6630   1.0000000
 32  1    57.5786   0.00000   2012.00   106.200   5.69604   0.00181   57.3209   0.25773       INF   5.69220   0.00384   2.12521   1.0000000
 33  1    60.5985   0.61530   2575.00   137.400   5.71742   0.00120   60.2605   0.33796   0.54925   5.71230   0.00512   4.25042   1.0000000
 34  1    64.2166   0.29990   3188.00   198.400   5.71832   0.00090   64.9505   -0.7338   2.44690   5.72949   -0.0112   12.3612   1.0000000
 35  1    66.3664   2.61630   3399.00   220.600   5.71320   0.00120   66.9257   -0.5593   0.21376   5.72165   -0.0084   7.00986   1.0000000
 36  1    60.8415   0.22430   2486.00   117.200   5.68189   0.00090   61.9516   -1.1101   4.94909   5.69830   -0.0164   18.1693   1.0000000
 37  1    59.8406   0.36830   2375.00   116.100   5.67286   0.00060   61.7087   -1.8681   5.07221   5.70040   -0.0275   45.7411   1.0000000
 38  1    55.4330   0.23860   1892.00   115.100   5.68731   0.00090   56.9793   -1.5464   6.48094   5.71047   -0.0232   25.6408   1.0000000
 39  1    54.0088   0.06230   1578.00   102.100   5.69393   0.00090   54.1059   -0.0971   1.55796   5.69538   -0.0015   1.60631   1.0000000
 40  1    54.0102   0.07230   1450.00   132.200   5.68339   0.00120   53.8267   0.18350   2.53801   5.68069   0.00271   2.24992   1.0000000
 41  1    53.1036   0.05400   1324.00   323.000   5.67707   0.00181   53.2836   -0.1800   3.33263   5.67972   -0.0027   1.46722   1.0000000
 42  1    74.5582   0.00000   300.000   1.00000   5.31665   0.00000   75.1377   -0.5795       INF   5.32258   -0.0059       INF   1.0000000
 43  1    80.9147   0.05200   1441.00   63.3000   5.37566   0.00120   78.1740   2.74072   52.7062   5.34647   0.02919   24.2384   1.0000000
 44  1    86.0852   0.20700   2104.00   58.2000   5.34134   0.00211   86.6424   -0.5571   2.69148   5.34715   -0.0058   2.75798   1.0000000
 45  1    87.3474   0.35210   2347.00   89.0000   5.34525   0.00271   88.1911   -0.8437   2.39616   5.35409   -0.0088   3.26189   1.0000000
 46  1    88.4302   0.15740   2496.00   103.800   5.34254   0.00151   89.6321   -1.2019   7.63584   5.35511   -0.0126   8.35071   1.0000000
 47  1    84.4279   0.09710   1797.00   68.8000   5.33712   0.00151   84.6195   -0.1916   1.97327   5.33911   -0.0020   1.32073   1.0000000
 48  1    83.7653   0.06020   1696.00   96.2000   5.33351   0.00181   84.1702   -0.4048   6.72502   5.33770   -0.0042   2.32184   1.0000000
 49  1    81.8676   0.08840   1448.00   134.500   5.34465   0.00151   81.1435   0.72406   8.19072   5.33710   0.00755   5.01657   1.0000000
 50  1    84.6540   0.29980   1934.00   69.9000   5.34766   0.00151   84.6917   -0.0377   0.12564   5.34806  -0.00040   0.26288   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    85.2337   0.09740   2013.00   70.3000   5.34616   0.00211   85.4603   -0.2266   2.32665   5.34853   -0.0024   1.12618   1.0000000
 52  1    85.5269   0.10540   2084.00   66.4000   5.34917   0.00181   85.7344   -0.2076   1.96931   5.35135   -0.0022   1.20645   1.0000000
 53  1    85.7756   0.15820   2153.00   65.0000   5.35308   0.00181   85.9078   -0.1322   0.83562   5.35447   -0.0014   0.77122   1.0000000
 54  1    87.2338   0.28690   2409.00   76.8000   5.35880   0.00151   87.3918   -0.1580   0.55062   5.36047   -0.0017   1.11011   1.0000000
 55  1    87.2668   0.25650   2468.00   78.5000   5.36121   0.00241   87.6313   -0.3644   1.42082   5.36508   -0.0039   1.60638   1.0000000
 56  1    87.5602   0.33350   2596.00   95.6000   5.39343   0.00271   85.6518   1.90839   5.72230   5.37276   0.02067   7.62580   1.0000000
 57  1    87.2882   0.32540   2558.00   111.200   5.37265   0.00271   87.2698   0.01833   0.05632   5.37246   0.00020   0.07249   1.0000000
 58  1    86.0727   0.00000   300.000   1.00000   5.20463   0.00151   86.7777   -0.7050       INF   5.21106   -0.0064   4.26689   1.0000000
 59  1    97.9519   0.09650   2064.00   104.800   5.23535   0.00181   97.0925   0.85941   8.90576   5.22737   0.00798   4.41591   1.0000000
 60  1    96.6231   0.14490   1857.00   11.0000   5.23053   0.00120   95.9614   0.66166   4.56632   5.22441   0.00612   5.08459   1.0000000
 61  1    95.9346   0.05390   1766.00   87.0000   5.21849   0.00151   96.5421   -0.6075   11.2701   5.22407   -0.0056   3.71167   1.0000000
 62  1    94.7072   0.02230   1568.00   119.200   5.21758   0.00120   95.0656   -0.3584   16.0713   5.22087   -0.0033   2.73292   1.0000000
 63  1    100.786   0.13650   2345.00   66.3000   5.21999   0.00120   100.996   -0.2105   1.54226   5.22192   -0.0019   1.60262   1.0000000
 64  1    102.933   0.27910   2657.00   81.6000   5.22360   0.00151   103.095   -0.1625   0.58228   5.22510   -0.0015   0.99198   1.0000000
 65  1    99.8939   0.19860   2206.00   110.700   5.22601   0.00120   99.2315   0.66244   3.33554   5.21992   0.00609   5.05766   1.0000000
 66  1    99.4396   0.47720   2371.00   69.5000   5.22541   0.00120   100.614   -1.1742   2.46054   5.23629   -0.0109   9.03174   1.0000000
 67  1    100.458   0.17530   2555.00   62.2000   5.22752   0.00120   101.855   -1.3967   7.96756   5.24049   -0.0130   10.7694   1.0000000
 68  1    100.049   0.16180   2426.00   56.3000   5.22933   0.00090   100.629   -0.5797   3.58261   5.23470   -0.0054   5.94964   1.0000000
 69  1    103.518   0.40420   2746.00   106.700   5.24017   0.00151   102.018   1.50082   3.71305   5.22625   0.01391   9.24133   1.0000000
 70  1    104.686   0.25690   2889.00   141.600   5.22601   0.00120   104.687   -0.0015   0.00570   5.22603  -0.00001   0.01109   1.0000000
 71  1    105.781   0.28360   3028.00   130.200   5.22752   0.00151   105.635   0.14578   0.51404   5.22618   0.00134   0.89094   1.0000000
 72  1    106.169   0.35290   3054.00   114.200   5.21758   0.00120   106.929   -0.7595   2.15206   5.22452   -0.0069   5.76316   1.0000000
 73  1    106.992   0.38770   3227.00   98.9000   5.23806   0.00181   106.087   0.90561   2.33585   5.22968   0.00838   4.63893   1.0000000
 74  1    120.432   0.18290   1640.00   68.8000   5.02307   0.00120   119.177   1.25544   6.86408   5.01374   0.00933   7.74585   1.0000000
 75  1    119.949   0.16270   1564.00   131.600   5.01554   0.00120   119.577   0.37283   2.29149   5.01278   0.00276   2.29109   1.0000000
 76  1    123.144   0.39270   2044.00   69.8000   5.01976   0.00120   122.881   0.26278   0.66916   5.01781   0.00195   1.61924   1.0000000
 77  1    121.906   0.32560   1865.00   66.1000   5.01042   0.00090   122.697   -0.7909   2.42894   5.01626   -0.0058   6.46378   1.0000000
 78  1    120.651   0.07640   1702.00   76.3000   5.01193   0.00090   121.177   -0.5259   6.88343   5.01581   -0.0039   4.30373   1.0000000
 79  1    112.958   0.00000   300.000   1.00000   4.98422   0.00060   114.114   -1.1559       INF   4.99257   -0.0083   13.8550   1.0000000
 80  1    125.651   0.47160   2272.00   94.1000   5.00621   0.00090   126.564   -0.9125   1.93498   5.01291   -0.0067   7.41870   1.0000000
 81  1    127.198   0.58910   2590.00   85.5000   5.00590   0.00090   129.182   -1.9835   3.36700   5.02051   -0.0146   16.1661   1.0000000
 82  1    129.307   1.47550   2976.00   112.000   5.02337   0.00120   129.941   -0.6342   0.42980   5.02809   -0.0047   3.92261   1.0000000
 83  1    126.107   0.58340   2539.00   116.200   5.02156   0.00120   126.643   -0.5363   0.91920   5.02555   -0.0040   3.31490   1.0000000
 84  1    113.189   0.00000   300.000   1.00000   4.98934   0.00060   113.403   -0.2147       INF   4.99090   -0.0016   2.57812   1.0000000
 85  1    126.253   0.13940   1999.00   93.7000   4.99266   0.00090   126.217   0.03578   0.25668   4.99240   0.00026   0.28558   1.0000000
 86  1    128.027   0.24780   2240.00   83.8000   5.00079   0.00090   127.047   0.97975   3.95380   4.99368   0.00710   7.86211   1.0000000
 87  1    116.140   0.00000   300.000   1.00000   4.97308   0.00090   115.673   0.46642       INF   4.96978   0.00331   3.66026   1.0000000
 88  1    116.108   0.00000   300.000   1.00000   4.97188   0.00060   115.843   0.26454       INF   4.97001   0.00187   3.11259   1.0000000
 89  1    78.2719   0.00000   300.000   1.00000   5.27750   0.00120   79.0516   -0.7797       INF   5.28518   -0.0077   6.37008   1.0000000
 90  1    79.5902   0.00000   300.000   1.00000   5.27509   0.00090   79.2977   0.29250       INF   5.27224   0.00285   3.16036   1.0000000
 91  1    84.7933   0.00000   1495.00   0.00000   5.33863   0.00090   82.0907   2.70255       INF   5.31091   0.02772   30.6873   1.0000000
 92  1    95.8402   0.07130   1988.00   89.5000   5.24890   0.00090   95.0442   0.79602   11.1644   5.24140   0.00750   8.30236   1.0000000
 93  1    96.2599   0.18090   2034.00   69.8000   5.24799   0.00120   95.5060   0.75397   4.16787   5.24090   0.00710   5.89183   1.0000000
 94  1    93.6379   0.10920   1577.00   124.000   5.23836   0.00090   92.8962   0.74168   6.79191   5.23143   0.00693   7.66733   1.0000000
 95  1    93.2074   0.06760   1424.00   104.700   5.22902   0.00090   92.6831   0.52428   7.75569   5.22417   0.00486   5.37742   1.0000000
 96  1    94.9564   0.12590   1677.00   111.900   5.23685   0.00120   93.8511   1.10530   8.77920   5.22657   0.01028   8.53805   1.0000000
 97  1    94.9968   0.12640   1848.00   95.1000   5.24559   0.00090   94.2811   0.71568   5.66199   5.23886   0.00673   7.44773   1.0000000
 98  1    96.5191   0.25380   2117.00   83.3000   5.25251   0.00090   95.6897   0.82947   3.26819   5.24467   0.00784   8.67609   1.0000000
 99  1    97.2071   0.20250   2247.00   101.400   5.25221   0.00090   96.7569   0.45019   2.22315   5.24795   0.00426   4.71283   1.0000000
100  1    96.7316   0.19460   2254.00   80.6000   5.25853   0.00090   96.1477   0.58392   3.00059   5.25298   0.00555   6.14917   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    95.7009   0.16150   2315.00   73.2000   5.26275   0.00090   96.1925   -0.4917   3.04434   5.26747   -0.0047   5.22698   1.0000000
102  1    95.5797   0.29150   2421.00   65.9000   5.26606   0.00120   96.6916   -1.1119   3.81433   5.27680   -0.0107   8.91851   1.0000000
103  1    95.6143   0.23060   2522.00   72.3000   5.27449   0.00120   96.6219   -1.0076   4.36927   5.28430   -0.0098   8.14452   1.0000000
104  1    99.4972   0.29890   2812.00   141.400   5.26907   0.00120   99.4940   0.00327   0.01095   5.26904   0.00003   0.02613   1.0000000
105  1    84.9652   0.00000   300.000   1.00000   5.23113   0.00090   83.8998   1.06548       INF   5.22124   0.00990   10.9549   1.0000000
106  1    86.9021   0.00000   300.000   1.00000   5.19349   0.00181   88.0118   -1.1097       INF   5.20351   -0.0100   5.54159   1.0000000
107  1    89.6533   0.00000   300.000   1.00000   5.16940   0.00120   90.7301   -1.0768       INF   5.17887   -0.0095   7.86224   1.0000000
108  1    96.9854   0.11910   1570.00   112.400   5.18687   0.00120   98.4842   -1.4988   12.5847   5.20028   -0.0134   11.1308   1.0000000
109  1    98.1540   0.08420   1774.00   73.6000   5.18898   0.00151   99.8731   -1.7191   20.4171   5.20439   -0.0154   10.2371   1.0000000
110  1    96.9352   0.00000   1942.00   81.2000   5.23505   0.00120   96.1528   0.78236       INF   5.22778   0.00727   6.03436   1.0000000
111  1    95.7071   0.21520   2032.00   86.6000   5.24589   0.00120   95.7133   -0.0062   0.02875   5.24595  -0.00006   0.04870   1.0000000
112  1    99.5253   0.21240   1937.00   87.5000   5.20614   0.00151   99.2602   0.26507   1.24797   5.20375   0.00240   1.59090   1.0000000
113  1    97.0770   0.33470   2187.00   104.500   5.25010   0.00120   96.5014   0.57552   1.71952   5.24467   0.00543   4.50776   1.0000000
114  1    87.3702   0.00000   300.000   1.00000   5.18687   0.00120   88.7524   -1.3822       INF   5.19927   -0.0124   10.2947   1.0000000
115  1    100.672   0.00000   2486.00   125.000   5.20343   0.00241   103.947   -3.2753       INF   5.23337   -0.0299   12.4278   1.0000000
116  1    100.704   0.00000   2262.00   107.000   5.22391   0.00151   99.9071   0.79721       INF   5.21660   0.00731   4.85409   1.0000000
117  1    100.307   0.23310   2238.00   137.000   5.21909   0.00181   100.240   0.06708   0.28776   5.21847   0.00061   0.33995   1.0000000
118  1    92.5792   0.00000   300.000   1.00000   5.14592   0.00060   93.4477   -0.8686       INF   5.15336   -0.0074   12.3609   1.0000000
119  1    103.334   0.00000   300.000   1.00000   5.07245   0.00060   102.398   0.93551       INF   5.06509   0.00736   12.2184   1.0000000
120  1    105.307   0.00000   300.000   1.00000   5.06462   0.00060   103.394   1.91361       INF   5.04975   0.01487   24.6877   1.0000000
121  1    113.107   0.22800   1735.00   69.4000   5.07456   0.00060   113.231   -0.1235   0.54182   5.07553  -0.00098   1.62004   1.0000000
122  1    114.567   0.15890   1975.00   102.400   5.08479   0.00090   113.868   0.69930   4.40085   5.07924   0.00555   6.14653   1.0000000
123  1    113.340   0.20610   1860.00   85.2000   5.08389   0.00120   113.057   0.28283   1.37229   5.08164   0.00225   1.86589   1.0000000
124  1    119.746   0.33830   1810.00   81.0000   5.02728   0.00090   119.983   -0.2370   0.70049   5.02906   -0.0018   1.96896   1.0000000
125  1    110.259   0.00000   300.000   1.00000   5.01072   0.00090   110.478   -0.2191       INF   5.01234   -0.0016   1.79582   1.0000000
126  1    123.422   1.02570   2326.00   1.00000   5.04324   0.00090   122.037   1.38506   1.35036   5.03276   0.01048   11.6016   1.0000000
127  1    121.487   0.38600   2273.00   64.8000   5.05077   0.00060   120.623   0.86368   2.23751   5.04417   0.00660   10.9649   1.0000000
128  1    122.164   0.60390   2445.00   83.8000   5.05559   0.00120   121.386   0.77785   1.28804   5.04961   0.00597   4.96067   1.0000000
129  1    121.996   0.80370   2430.00   92.8000   5.05258   0.00090   121.656   0.33981   0.42281   5.04997   0.00261   2.88640   1.0000000
130  1    110.753   0.00000   300.000   1.00000   5.00410   0.00060   111.377   -0.6241       INF   5.00869   -0.0046   7.62668   1.0000000
131  1    126.534   0.10270   2386.00   97.8000   5.01885   0.00090   125.769   0.76491   7.44798   5.01320   0.00565   6.25844   1.0000000

  FITTING STATISTICS FOR 5 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-3.275


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0     q
    V0   :     100.0     -96.9      89.7      25.4      13.7
    K0   :     -96.9     100.0     -97.7     -41.3     -28.3
    Kp   :      89.7     -97.7     100.0      53.8      41.6
    Gamm0:      25.4     -41.3      53.8     100.0      96.6
    q    :      13.7     -28.3      41.6      96.6     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp        Gamm0     q
    V0   :   0.00077  -0.23193   0.00663   0.00087   0.00091
    K0   :  -0.23193  74.45237  -2.24588  -0.43958  -0.58192
    Kp   :   0.00663  -2.24588   0.07096   0.01767   0.02639
    Gamm0:   0.00087  -0.43958   0.01767   0.01520   0.02834
    q    :   0.00091  -0.58192   0.02639   0.02834   0.05664

 UPDATE EOS PARAMETERS (Y/N)?y
                                       FURTHER CALCULATIONS (Y/N)?n

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage3.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:31
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.80(3)           :Reference pressure volume: units are cm^3/mol
      K0:  150(9)            :Bulk modulus: units are GPa
      Kp:  5.8(3)            :dK/dP: dimensionless
     Kpp: -0.0594            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  1.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.99(12)          :Gruneisen parameter at Tref,Pref
       q:  0.6(2)            :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

      Do you want to save this EoS to file (Y/N) <Y>?y


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage3.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-q-compromise-start/tange_vinet-unit-theta_fixed/stage3.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>