***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 12:44                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-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    41.5691   0.00000   300.000   5.73699   0.00060
 17  1    41.7757   0.00000   300.000   5.74091   0.00120
 18  1    46.2589   0.00000   300.000   5.68520   0.00030
 19  1    48.3045   0.00000   300.000   5.64907   0.00090
 20  1    75.4026   0.00000   300.000   5.31665   0.00000
 21  1    87.1354   0.00000   300.000   5.20463   0.00151
 22  1    114.592   0.00000   300.000   4.98422   0.00060
 23  1    114.806   0.00000   300.000   4.98934   0.00060
 24  1    117.833   0.00000   300.000   4.97308   0.00090
 25  1    117.760   0.00000   300.000   4.97188   0.00060
 26  1    79.1540   0.00000   300.000   5.27750   0.00120
 27  1    80.4887   0.00000   300.000   5.27509   0.00090
 28  1    85.9993   0.00000   300.000   5.23113   0.00090
 29  1    87.9374   0.00000   300.000   5.19349   0.00181
 30  1    90.7903   0.00000   300.000   5.16940   0.00120
 31  1    88.4561   0.00000   300.000   5.18687   0.00120
 32  1    93.7755   0.00000   300.000   5.14592   0.00060
 33  1    104.714   0.00000   300.000   5.07245   0.00060
 34  1    106.779   0.00000   300.000   5.06462   0.00060
 35  1    111.774   0.00000   300.000   5.01072   0.00090
 36  1    112.333   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         6.83083         -0.03742          0.14685          -0.25
 K0      1       135.98271          6.98271         40.54708           0.17
 Kp      1         6.47644          0.23644          1.51429           0.16
 Kpp     0        -0.09191  [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         6.83229          0.00146          0.03184           0.05
 K0      1       136.16245          0.17973          9.68487           0.02
 Kp      1         6.46488         -0.01156          0.36291          -0.03
 Kpp     0        -0.09128  [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         6.83229         -0.00000          0.03155          -0.00
 K0      1       136.16335          0.00090          9.59190           0.00
 Kp      1         6.46487         -0.00001          0.35807          -0.00
 Kpp     0        -0.09128  [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         6.83229         -0.00000          0.03155          -0.00
 K0      1       136.16335          0.00090          9.59190           0.00
 Kp      1         6.46487         -0.00001          0.35807          -0.00
 Kpp     0        -0.09128  [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   10.4289   0.27113   1.35566   6.40883   0.00867   28.7901   1.0000000
  2  1    11.4000   0.20000   298.000   6.39220   0.00060   11.2271   0.17291   0.86456   6.38681   0.00539   8.95296   1.0000000
  3  1    12.0000   0.20000   298.000   6.37624   0.00030   11.7419   0.25813   1.29067   6.36834   0.00790   26.2421   1.0000000
  4  1    14.3000   0.20000   298.000   6.31120   0.00030   13.9324   0.36761   1.83807   6.30071   0.01049   34.8347   1.0000000
  5  1    16.0000   0.20000   298.000   6.25971   0.00030   15.7769   0.22313   1.11563   6.25367   0.00604   20.0628   1.0000000
  6  1    17.4000   0.20000   298.000   6.22057   0.00030   17.2480   0.15199   0.75997   6.21662   0.00395   13.1329   1.0000000
  7  1    18.9000   0.20000   298.000   6.18654   0.00060   18.5772   0.32282   1.61411   6.17846   0.00808   13.4195   1.0000000
  8  1    20.5000   0.20000   298.000   6.14258   0.00030   20.3669   0.13309   0.66545   6.13939   0.00319   10.5912   1.0000000
  9  1    21.7000   0.20000   298.000   6.10976   0.00030   21.7584   -0.0584   0.29178   6.11112   -0.0014   4.49746   1.0000000
 10  1    22.8000   0.20000   298.000   6.08236   0.00030   22.9576   -0.1576   0.78802   6.08592   -0.0036   11.8122   1.0000000
 11  1    24.3000   0.20000   298.000   6.04533   0.00060   24.6348   -0.3348   1.67389   6.05260   -0.0073   12.0846   1.0000000
 12  1    25.7000   0.20000   298.000   6.00648   0.00030   26.4658   -0.7658   3.82884   6.02254   -0.0161   53.3108   1.0000000
 13  1    28.1000   0.20000   298.000   5.95048   0.00241   29.2418   -1.1418   5.70924   5.97311   -0.0226   9.39657   1.0000000
 14  1    29.4000   0.20000   298.000   5.92850   0.00060   30.3771   -0.9771   4.88571   5.94739   -0.0189   31.3658   1.0000000
 15  1    30.8000   0.20000   298.000   5.89658   0.00060   32.0734   -1.2734   6.36703   5.92044   -0.0239   39.6196   1.0000000
 16  1    41.5691   0.00000   300.000   5.73699   0.00060   41.4720   0.09709       INF   5.73548   0.00152   2.51636   1.0000000
 17  1    41.7757   0.00000   300.000   5.74091   0.00120   41.2219   0.55376       INF   5.73226   0.00865   7.17773   1.0000000
 18  1    46.2589   0.00000   300.000   5.68520   0.00030   44.8811   1.37776       INF   5.66506   0.02015   66.9077   1.0000000
 19  1    48.3045   0.00000   300.000   5.64907   0.00090   47.3735   0.93104       INF   5.63592   0.01315   14.5555   1.0000000
 20  1    75.4026   0.00000   300.000   5.31665   0.00000   75.4631   -0.0605       INF   5.31725  -0.00060       INF   1.0000000
 21  1    87.1354   0.00000   300.000   5.20463   0.00151   87.4466   -0.3112       INF   5.20738   -0.0027   1.82116   1.0000000
 22  1    114.592   0.00000   300.000   4.98422   0.00060   115.811   -1.2187       INF   4.99266   -0.0084   14.0142   1.0000000
 23  1    114.806   0.00000   300.000   4.98934   0.00060   115.070   -0.2645       INF   4.99118   -0.0018   3.04608   1.0000000
 24  1    117.833   0.00000   300.000   4.97308   0.00090   117.437   0.39606       INF   4.97039   0.00269   2.98036   1.0000000
 25  1    117.760   0.00000   300.000   4.97188   0.00060   117.614   0.14613       INF   4.97089   0.00099   1.64854   1.0000000
 26  1    79.1540   0.00000   300.000   5.27750   0.00120   79.4855   -0.3315       INF   5.28067   -0.0032   2.62642   1.0000000
 27  1    80.4887   0.00000   300.000   5.27509   0.00090   79.7386   0.75008       INF   5.26799   0.00710   7.85947   1.0000000
 28  1    85.9993   0.00000   300.000   5.23113   0.00090   84.4779   1.52144       INF   5.21746   0.01368   15.1393   1.0000000
 29  1    87.9374   0.00000   300.000   5.19349   0.00181   88.7207   -0.7833       INF   5.20033   -0.0068   3.78272   1.0000000
 30  1    90.7903   0.00000   300.000   5.16940   0.00120   91.5296   -0.7393       INF   5.17568   -0.0063   5.21286   1.0000000
 31  1    88.4561   0.00000   300.000   5.18687   0.00120   89.4857   -1.0296       INF   5.19580   -0.0089   7.41171   1.0000000
 32  1    93.7755   0.00000   300.000   5.14592   0.00060   94.3407   -0.5652       INF   5.15059   -0.0047   7.76129   1.0000000
 33  1    104.714   0.00000   300.000   5.07245   0.00060   103.620   1.09370       INF   5.06417   0.00828   13.7473   1.0000000
 34  1    106.779   0.00000   300.000   5.06462   0.00060   104.654   2.12464       INF   5.04875   0.01588   26.3616   1.0000000
 35  1    111.774   0.00000   300.000   5.01072   0.00090   112.023   -0.2488       INF   5.01249   -0.0018   1.95840   1.0000000
 36  1    112.333   0.00000   300.000   5.00410   0.00060   112.959   -0.6262       INF   5.00852   -0.0044   7.34797   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  36 DATA:
      MAXIMUM DELTA-PRESSURE= 2.125


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -98.0      93.9
    K0   :     -98.0     100.0     -98.8
    Kp   :      93.9     -98.8     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.00100  -0.29665   0.01061
    K0   :  -0.29665  92.00457  -3.39277
    Kp   :   0.01061  -3.39277   0.12821

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-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:  136(10)           :Bulk modulus: units are GPa
      Kp:  6.5(4)            :dK/dP: dimensionless
     Kpp: -0.0913            :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-staged/printed-unit-theta_fixed/stage1.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-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-staged/printed-unit-theta_fixed/all.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-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   10.4289   0.27113   1.35566   6.40883   0.00867   28.7901
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.2271   0.17291   0.86456   6.38681   0.00539   8.95296
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.7419   0.25813   1.29067   6.36834   0.00790   26.2421
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   13.9324   0.36761   1.83807   6.30071   0.01049   34.8347
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.7769   0.22313   1.11563   6.25367   0.00604   20.0628
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2480   0.15199   0.75997   6.21662   0.00395   13.1329
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.5772   0.32282   1.61411   6.17846   0.00808   13.4195
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.3669   0.13309   0.66545   6.13939   0.00319   10.5912
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.7584   -0.0584   0.29178   6.11112   -0.0014   4.49746
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.9576   -0.1576   0.78802   6.08592   -0.0036   11.8122
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.6348   -0.3348   1.67389   6.05260   -0.0073   12.0846
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.4658   -0.7658   3.82884   6.02254   -0.0161   53.3108
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   29.2418   -1.1418   5.70924   5.97311   -0.0226   9.39657
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.3771   -0.9771   4.88571   5.94739   -0.0189   31.3658
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   32.0734   -1.2734   6.36703   5.92044   -0.0239   39.6196
 16  1    41.5691   0.00000   300.000   1.00000   5.73699   0.00060   41.4720   0.09709       INF   5.73548   0.00152   2.51636
 17  1    47.5541   0.17530   1759.00   47.1000   5.80203   0.00181   37.4485   10.1056   57.6474   5.64650   0.15553   86.0871
 18  1    41.7757   0.00000   300.000   1.00000   5.74091   0.00120   41.2219   0.55376       INF   5.73226   0.00865   7.17773
 19  1    52.4359   0.00000   2038.00   51.9700   5.77373   0.00120   39.1654   13.2705       INF   5.57971   0.19402   161.088
 20  1    52.9170   0.00000   2117.00   80.2700   5.79782   0.00090   37.7010   15.2160       INF   5.57338   0.22444   248.459
 21  1    46.2589   0.00000   300.000   1.00000   5.68520   0.00030   44.8811   1.37776       INF   5.66506   0.02015   66.9077
 22  1    52.2887   0.19390   1818.00   45.4000   5.74934   0.00181   40.6868   11.6019   59.8345   5.58165   0.16768   92.8148
 23  1    51.6519   0.19780   1485.00   65.4000   5.75988   0.00120   40.0245   11.6274   58.7835   5.59012   0.16976   140.945
 24  1    53.3907   0.02980   1519.00   56.8000   5.71772   0.00060   42.7186   10.6721   358.123   5.56719   0.15054   249.971
 25  1    55.0794   0.08050   1632.00   167.600   5.71381   0.00090   42.9750   12.1044   150.365   5.54544   0.16837   186.389
 26  1    54.8298   0.20950   1752.00   134.400   5.72194   0.00090   42.4438   12.3860   59.1219   5.54862   0.17332   191.864
 27  1    55.4639   0.21000   1922.00   99.9000   5.70086   0.00060   43.8306   11.6334   55.3969   5.54056   0.16030   266.190
 28  1    55.6605   0.24590   2205.00   94.9000   5.70538   0.00090   43.5307   12.1298   49.3280   5.53807   0.16730   185.210
 29  1    48.3045   0.00000   300.000   1.00000   5.64907   0.00090   47.3735   0.93104       INF   5.63592   0.01315   14.5555
 30  1    59.3007   1.79250   2503.00   117.300   5.73699   0.00060   41.4720   17.8287   9.94627   5.49320   0.24379   404.827
 31  1    57.3881   0.00000   2338.00   141.400   5.73970   0.00090   41.2987   16.0894       INF   5.51651   0.22320   247.084
 32  1    57.2591   0.00000   2012.00   106.200   5.69604   0.00181   44.1519   13.1072       INF   5.51810   0.17794   98.4939
 33  1    60.0280   0.61530   2575.00   137.400   5.71742   0.00120   42.7383   17.2897   28.0996   5.48449   0.23293   193.397
 34  1    63.3999   0.29990   3188.00   198.400   5.71832   0.00090   42.6793   20.7206   69.0917   5.44513   0.27319   302.427
 35  1    65.4429   2.61630   3399.00   220.600   5.71320   0.00120   43.0145   22.4284   8.57255   5.42208   0.29112   241.712
 36  1    60.2883   0.22430   2486.00   117.200   5.68189   0.00090   45.1056   15.1827   67.6893   5.48139   0.20050   221.959
 37  1    59.3395   0.36830   2375.00   116.100   5.67286   0.00060   45.7219   13.6176   36.9743   5.49273   0.18012   299.103
 38  1    55.1595   0.23860   1892.00   115.100   5.68731   0.00090   44.7387   10.4208   43.6749   5.54442   0.14289   158.182
 39  1    53.8825   0.06230   1578.00   102.100   5.69393   0.00090   44.2931   9.58943   153.923   5.56080   0.13313   147.383
 40  1    53.9376   0.07230   1450.00   132.200   5.68339   0.00120   45.0035   8.93415   123.571   5.56009   0.12331   102.379
 41  1    53.0883   0.05400   1324.00   323.000   5.67707   0.00181   45.4335   7.65477   141.755   5.57113   0.10594   58.6383
 42  1    75.4026   0.00000   300.000   1.00000   5.31665   0.00000   75.4631   -0.0605       INF   5.31725  -0.00060       INF
 43  1    80.9436   0.05200   1441.00   63.3000   5.37566   0.00120   69.7134   11.2302   215.965   5.26372   0.11195   92.9478
 44  1    85.6413   0.20700   2104.00   58.2000   5.34134   0.00211   73.0128   12.6285   61.0071   5.22066   0.12068   57.2560
 45  1    86.6887   0.35210   2347.00   89.0000   5.34525   0.00271   72.6304   14.0583   39.9270   5.21133   0.13393   49.4198
 46  1    87.6737   0.15740   2496.00   103.800   5.34254   0.00151   72.8950   14.7787   93.8926   5.20264   0.13990   92.9258
 47  1    84.2323   0.09710   1797.00   68.8000   5.33712   0.00151   73.4265   10.8058   111.285   5.23336   0.10376   68.9208
 48  1    83.6214   0.06020   1696.00   96.2000   5.33351   0.00181   73.7826   9.83875   163.434   5.23892   0.09459   52.3551
 49  1    81.9017   0.08840   1448.00   134.500   5.34465   0.00151   72.6890   9.21268   104.216   5.25477   0.08988   59.7013
 50  1    84.3170   0.29980   1934.00   69.9000   5.34766   0.00151   72.3958   11.9212   39.7640   5.23259   0.11507   76.4315
<-------------------------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    84.8394   0.09740   2013.00   70.3000   5.34616   0.00211   72.5424   12.2970   126.253   5.22786   0.11829   56.1219
 52  1    85.1048   0.10540   2084.00   66.4000   5.34917   0.00181   72.2494   12.8554   121.967   5.22547   0.12369   68.4662
 53  1    85.3075   0.15820   2153.00   65.0000   5.35308   0.00181   71.8702   13.4373   84.9385   5.22365   0.12943   71.6419
 54  1    86.5451   0.28690   2409.00   76.8000   5.35880   0.00151   71.3188   15.2263   53.0718   5.21260   0.14620   97.1097
 55  1    86.5346   0.25650   2468.00   78.5000   5.36121   0.00241   71.0877   15.4469   60.2217   5.21269   0.14852   61.6546
 56  1    86.7337   0.33350   2596.00   95.6000   5.39343   0.00271   68.0536   18.6801   56.0124   5.21093   0.18250   67.3446
 57  1    86.4824   0.32540   2558.00   111.200   5.37265   0.00271   69.9981   16.4843   50.6586   5.21316   0.15950   58.8555
 58  1    87.1354   0.00000   300.000   1.00000   5.20463   0.00151   87.4466   -0.3112       INF   5.20738   -0.0027   1.82116
 59  1    97.5676   0.09650   2064.00   104.800   5.23535   0.00181   84.0135   13.5541   140.457   5.11969   0.11566   64.0192
 60  1    96.4298   0.14490   1857.00   11.0000   5.23053   0.00120   84.5443   11.8855   82.0254   5.12885   0.10168   84.4208
 61  1    95.7742   0.05390   1766.00   87.0000   5.21849   0.00151   85.8840   9.89022   183.492   5.13417   0.08431   56.0019
 62  1    94.7609   0.02230   1568.00   119.200   5.21758   0.00120   85.9853   8.77563   393.526   5.14246   0.07512   62.3718
 63  1    100.112   0.13650   2345.00   66.3000   5.21999   0.00120   85.7156   14.3960   105.466   5.09953   0.12046   100.013
 64  1    102.011   0.27910   2657.00   81.6000   5.22360   0.00151   85.3126   16.6983   59.8291   5.08477   0.13883   92.2151
 65  1    99.3626   0.19860   2206.00   110.700   5.22601   0.00120   85.0448   14.3178   72.0936   5.10542   0.12059   100.125
 66  1    98.7498   0.47720   2371.00   69.5000   5.22541   0.00120   85.1116   13.6382   28.5796   5.11027   0.11515   95.6015
 67  1    99.6320   0.17530   2555.00   62.2000   5.22752   0.00120   84.8777   14.7543   84.1659   5.10330   0.12422   103.137
 68  1    99.3403   0.16180   2426.00   56.3000   5.22933   0.00090   84.6777   14.6626   90.6220   5.10560   0.12373   136.972
 69  1    102.488   0.40420   2746.00   106.700   5.24017   0.00151   83.4855   19.0027   47.0132   5.08110   0.15907   105.654
 70  1    103.554   0.25690   2889.00   141.600   5.22601   0.00120   85.0448   18.5088   72.0467   5.07296   0.15306   127.078
 71  1    104.479   0.28360   3028.00   130.200   5.22752   0.00151   84.8777   19.6010   69.1149   5.06594   0.16157   107.320
 72  1    104.881   0.35290   3054.00   114.200   5.21758   0.00120   85.9853   18.8956   53.5439   5.06291   0.15467   128.417
 73  1    105.519   0.38770   3227.00   98.9000   5.23806   0.00181   83.7161   21.8024   56.2353   5.05813   0.17993   99.5927
 74  1    120.618   0.18290   1640.00   68.8000   5.02307   0.00120   110.296   10.3220   56.4349   4.95169   0.07138   59.2608
 75  1    120.258   0.16270   1564.00   131.600   5.01554   0.00120   111.346   8.91246   54.7785   4.95408   0.06146   51.0264
 76  1    122.869   0.39270   2044.00   69.8000   5.01976   0.00120   110.757   12.1127   30.8446   4.93685   0.08290   68.8333
 77  1    121.823   0.32560   1865.00   66.1000   5.01042   0.00090   112.065   9.75756   29.9679   4.94372   0.06670   73.8402
 78  1    120.746   0.07640   1702.00   76.3000   5.01193   0.00090   111.853   8.89292   116.399   4.95084   0.06109   67.6250
 79  1    114.592   0.00000   300.000   1.00000   4.98422   0.00060   115.811   -1.2187       INF   4.99266   -0.0084   14.0142
 80  1    125.086   0.47160   2272.00   94.1000   5.00621   0.00090   112.661   12.4258   26.3482   4.92248   0.08373   92.6894
 81  1    126.297   0.58910   2590.00   85.5000   5.00590   0.00090   112.703   13.5939   23.0758   4.91472   0.09118   100.938
 82  1    127.974   1.47550   2976.00   112.000   5.02337   0.00120   110.254   17.7196   12.0092   4.90410   0.11927   99.0257
 83  1    125.260   0.58340   2539.00   116.200   5.02156   0.00120   110.505   14.7550   25.2914   4.92136   0.10020   83.1943
 84  1    114.806   0.00000   300.000   1.00000   4.98934   0.00060   115.070   -0.2645       INF   4.99118   -0.0018   3.04608
 85  1    126.039   0.13940   1999.00   93.7000   4.99266   0.00090   114.593   11.4452   82.1032   4.91637   0.07628   84.4446
 86  1    127.570   0.24780   2240.00   83.8000   5.00079   0.00090   113.430   14.1396   57.0606   4.90665   0.09414   104.213
 87  1    117.833   0.00000   300.000   1.00000   4.97308   0.00090   117.437   0.39606       INF   4.97039   0.00269   2.98036
 88  1    117.760   0.00000   300.000   1.00000   4.97188   0.00060   117.614   0.14613       INF   4.97089   0.00099   1.64854
 89  1    79.1540   0.00000   300.000   1.00000   5.27750   0.00120   79.4855   -0.3315       INF   5.28067   -0.0032   2.62642
 90  1    80.4887   0.00000   300.000   1.00000   5.27509   0.00090   79.7386   0.75008       INF   5.26799   0.00710   7.85947
 91  1    84.8381   0.00000   1495.00   0.00000   5.33863   0.00090   73.2786   11.5595       INF   5.22788   0.11075   122.605
 92  1    95.4857   0.07130   1988.00   89.5000   5.24890   0.00090   82.5353   12.9504   181.633   5.13653   0.11237   124.400
 93  1    95.9014   0.18090   2034.00   69.8000   5.24799   0.00120   82.6332   13.2682   73.3456   5.13314   0.11486   95.3612
 94  1    93.6848   0.10920   1577.00   124.000   5.23836   0.00090   83.6831   10.0017   91.5907   5.15135   0.08701   96.3265
 95  1    93.3665   0.06760   1424.00   104.700   5.22902   0.00090   84.7109   8.65559   128.041   5.15399   0.07503   83.0653
 96  1    94.9057   0.12590   1677.00   111.900   5.23685   0.00120   83.8482   11.0575   87.8279   5.14127   0.09558   79.3588
 97  1    94.7875   0.12640   1848.00   95.1000   5.24559   0.00090   82.8947   11.8928   94.0888   5.14224   0.10334   114.404
 98  1    96.0576   0.25380   2117.00   83.3000   5.25251   0.00090   82.1447   13.9129   54.8183   5.13187   0.12064   133.555
 99  1    96.6381   0.20250   2247.00   101.400   5.25221   0.00090   82.1772   14.4609   71.4117   5.12717   0.12504   138.426
100  1    96.1836   0.19460   2254.00   80.6000   5.25853   0.00090   81.4973   14.6863   75.4692   5.13085   0.12769   141.354
<-------------------------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    95.0985   0.16150   2315.00   73.2000   5.26275   0.00090   81.0467   14.0518   87.0084   5.13969   0.12306   136.227
102  1    94.8731   0.29150   2421.00   65.9000   5.26606   0.00120   80.6940   14.1791   48.6420   5.14154   0.12452   103.386
103  1    94.8386   0.23060   2522.00   72.3000   5.27449   0.00120   79.8020   15.0367   65.2066   5.14182   0.13267   110.152
104  1    98.4495   0.29890   2812.00   141.400   5.26907   0.00120   80.3744   18.0751   60.4720   5.11265   0.15642   129.872
105  1    85.9993   0.00000   300.000   1.00000   5.23113   0.00090   84.4779   1.52144       INF   5.21746   0.01368   15.1393
106  1    87.9374   0.00000   300.000   1.00000   5.19349   0.00181   88.7207   -0.7833       INF   5.20033   -0.0068   3.78272
107  1    90.7903   0.00000   300.000   1.00000   5.16940   0.00120   91.5296   -0.7393       INF   5.17568   -0.0063   5.21286
108  1    97.0205   0.11910   1570.00   112.400   5.18687   0.00120   89.4857   7.53477   63.2643   5.12408   0.06279   52.1298
109  1    98.0102   0.08420   1774.00   73.6000   5.18898   0.00151   89.2417   8.76846   104.138   5.11615   0.07283   48.3734
110  1    86.6227   0.00000   1942.00   81.2000   5.23505   0.00120   84.0466   2.57612       INF   5.21191   0.02314   19.2088
111  1    95.3286   0.21520   2032.00   86.6000   5.24589   0.00120   82.8618   12.4668   57.9311   5.13781   0.10808   89.7343
112  1    99.2580   0.21240   1937.00   87.5000   5.20614   0.00151   87.2755   11.9825   56.4147   5.10625   0.09990   66.3518
113  1    96.5763   0.33470   2187.00   104.500   5.25010   0.00120   82.4049   14.1714   42.3407   5.12767   0.12244   101.655
114  1    88.4561   0.00000   300.000   1.00000   5.18687   0.00120   89.4857   -1.0296       INF   5.19580   -0.0089   7.41171
115  1    99.9082   0.00000   2486.00   125.000   5.20343   0.00241   87.5836   12.3246       INF   5.10113   0.10230   42.4695
116  1    100.135   0.00000   2262.00   107.000   5.22391   0.00151   85.2790   14.8562       INF   5.09935   0.12456   82.7340
117  1    99.7464   0.23310   2238.00   137.000   5.21909   0.00181   85.8167   13.9297   59.7585   5.10240   0.11669   64.5893
118  1    93.7755   0.00000   300.000   1.00000   5.14592   0.00060   94.3407   -0.5652       INF   5.15059   -0.0047   7.76129
119  1    104.714   0.00000   300.000   1.00000   5.07245   0.00060   103.620   1.09370       INF   5.06417   0.00828   13.7473
120  1    106.779   0.00000   300.000   1.00000   5.06462   0.00060   104.654   2.12464       INF   5.04875   0.01588   26.3616
121  1    113.157   0.22800   1735.00   69.4000   5.07456   0.00060   103.343   9.81326   43.0406   5.00271   0.07185   119.309
122  1    114.347   0.15890   1975.00   102.400   5.08479   0.00090   102.008   12.3395   77.6559   4.99437   0.09043   100.103
123  1    113.193   0.20610   1860.00   85.2000   5.08389   0.00120   102.125   11.0680   53.7021   5.00245   0.08144   67.6167
124  1    119.722   0.33830   1810.00   81.0000   5.02728   0.00090   109.712   10.0103   29.5901   4.95766   0.06962   77.0692
125  1    111.774   0.00000   300.000   1.00000   5.01072   0.00090   112.023   -0.2488       INF   5.01249   -0.0018   1.95840
126  1    122.802   1.02570   2326.00   1.00000   5.04324   0.00090   107.524   15.2778   14.8950   4.93729   0.10595   117.289
127  1    120.942   0.38600   2273.00   64.8000   5.05077   0.00060   106.506   14.4362   37.3994   4.94954   0.10123   168.098
128  1    121.408   0.60390   2445.00   83.8000   5.05559   0.00120   105.859   15.5497   25.7488   4.94645   0.10914   90.6116
129  1    121.240   0.80370   2430.00   92.8000   5.05258   0.00090   106.263   14.9777   18.6360   4.94756   0.10501   116.253
130  1    112.333   0.00000   300.000   1.00000   5.00410   0.00060   112.959   -0.6262       INF   5.00852   -0.0044   7.34797
131  1    125.846   0.10270   2386.00   97.8000   5.01885   0.00090   110.883   14.9632   145.699   4.91760   0.10125   112.084

      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 12:44
 
   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:  136(10)           :Bulk modulus: units are GPa
      Kp:  6.5(4)            :dK/dP: dimensionless
     Kpp: -0.0913            :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>?n

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (     6.832):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):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 (     1.000):1.11
    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 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83229           :Reference pressure volume: units are cm^3/mol
      K0:  136.163           :Bulk modulus: units are GPa
      Kp:  6.46487           :dK/dP: dimensionless
     Kpp: -0.0913            :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:  1.11000           :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 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83229           :Reference pressure volume: units are cm^3/mol
      K0:  136.163           :Bulk modulus: units are GPa
      Kp:  6.46487           :dK/dP: dimensionless
     Kpp: -0.0913            :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:  1.11000           :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)?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
           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      0         6.83229  [NOT REFINED]
 K0      0       136.16335  [NOT REFINED]
 Kp      0         6.46487  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.29214          1.18214          0.31952           3.70
 q       1         2.45264          2.15264          1.11078           1.94
     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         6.83229  [NOT REFINED]
 K0      0       136.16335  [NOT REFINED]
 Kp      0         6.46487  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.34403          0.05188          0.33499           0.15
 q       1         1.46217         -0.99047          0.57799          -1.71
     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      0         6.83229  [NOT REFINED]
 K0      0       136.16335  [NOT REFINED]
 Kp      0         6.46487  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.38431          0.04028          0.13258           0.30
 q       1         1.65040          0.18823          0.21976           0.86
     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  4
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0         6.83229  [NOT REFINED]
 K0      0       136.16335  [NOT REFINED]
 Kp      0         6.46487  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.38618          0.00187          0.13271           0.01
 q       1         1.65485          0.00445          0.21686           0.02
     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  5
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0         6.83229  [NOT REFINED]
 K0      0       136.16335  [NOT REFINED]
 Kp      0         6.46487  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.38617         -0.00001          0.13284          -0.00
 q       1         1.65484         -0.00002          0.21691          -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         6.83229  [NOT REFINED]
 K0      0       136.16335  [NOT REFINED]
 Kp      0         6.46487  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.38617         -0.00001          0.13284          -0.00
 q       1         1.65484         -0.00002          0.21691          -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   10.4141   0.28585   1.42926   6.40836   0.00914   30.3405   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.2124   0.18756   0.93782   6.38636   0.00585   9.70676   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.7273   0.27274   1.36371   6.36790   0.00835   27.7196   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   13.9180   0.38204   1.91021   6.30031   0.01090   36.1919   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.7626   0.23741   1.18706   6.25329   0.00643   21.3455   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2338   0.16617   0.83085   6.21625   0.00432   14.3523   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.5631   0.33690   1.68451   6.17811   0.00843   14.0047   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.3530   0.14705   0.73524   6.13906   0.00352   11.6982   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.7445   -0.0445   0.22245   6.11079   -0.0010   3.42694   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.9438   -0.1438   0.71909   6.08561   -0.0032   10.7765   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.6211   -0.3211   1.60549   6.05230   -0.0070   11.5881   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.4522   -0.7522   3.76100   6.02225   -0.0158   52.3527   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   29.2284   -1.1284   5.64220   5.97284   -0.0224   9.28453   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.3638   -0.9638   4.81899   5.94712   -0.0186   30.9296   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   32.0602   -1.2602   6.30077   5.92019   -0.0236   39.1992   1.0000000
 16  1    41.5691   0.00000   300.000   1.00000   5.73699   0.00060   41.4720   0.09709       INF   5.73548   0.00152   2.51636   1.0000000
 17  1    47.5541   0.17530   1759.00   47.1000   5.80203   0.00181   48.5093   -0.9552   5.44892   5.81857   -0.0165   9.15276   1.0000000
 18  1    41.7757   0.00000   300.000   1.00000   5.74091   0.00120   41.2219   0.55376       INF   5.73226   0.00865   7.17773   1.0000000
 19  1    52.4359   0.00000   2038.00   51.9700   5.77373   0.00120   52.3507   0.08523       INF   5.77230   0.00142   1.18217   1.0000000
 20  1    52.9170   0.00000   2117.00   80.2700   5.79782   0.00090   51.5431   1.37390       INF   5.77452   0.02329   25.7881   1.0000000
 21  1    46.2589   0.00000   300.000   1.00000   5.68520   0.00030   44.8811   1.37776       INF   5.66506   0.02015   66.9077   1.0000000
 22  1    52.2887   0.19390   1818.00   45.4000   5.74934   0.00181   52.1268   0.16190   0.83494   5.74672   0.00262   1.45059   1.0000000
 23  1    51.6519   0.19780   1485.00   65.4000   5.75988   0.00120   48.9038   2.74808   13.8932   5.71608   0.04380   36.3629   1.0000000
 24  1    53.3907   0.02980   1519.00   56.8000   5.71772   0.00060   51.8080   1.58273   53.1116   5.69336   0.02437   40.4613   1.0000000
 25  1    55.0794   0.08050   1632.00   167.600   5.71381   0.00090   52.9286   2.15085   26.7186   5.68093   0.03287   36.3925   1.0000000
 26  1    54.8298   0.20950   1752.00   134.400   5.72194   0.00090   53.3331   1.49672   7.14424   5.69870   0.02324   25.7253   1.0000000
 27  1    55.4639   0.21000   1922.00   99.9000   5.70086   0.00060   55.9970   -0.5331   2.53875   5.70911   -0.0083   13.6998   1.0000000
 28  1    55.6605   0.24590   2205.00   94.9000   5.70538   0.00090   57.8857   -2.2252   9.04933   5.74063   -0.0353   39.0308   1.0000000
 29  1    48.3045   0.00000   300.000   1.00000   5.64907   0.00090   47.3735   0.93104       INF   5.63592   0.01315   14.5555   1.0000000
 30  1    59.3007   1.79250   2503.00   117.300   5.73699   0.00060   58.1939   1.10677   0.61745   5.71928   0.01771   29.4093   1.0000000
 31  1    57.3881   0.00000   2338.00   141.400   5.73970   0.00090   56.7481   0.63998       INF   5.72941   0.01029   11.3899   1.0000000
 32  1    57.2591   0.00000   2012.00   106.200   5.69604   0.00181   57.0032   0.25595       INF   5.69212   0.00392   2.16849   1.0000000
 33  1    60.0280   0.61530   2575.00   137.400   5.71742   0.00120   59.9748   0.05321   0.08647   5.71658   0.00084   0.69917   1.0000000
 34  1    63.3999   0.29990   3188.00   198.400   5.71832   0.00090   64.6595   -1.2596   4.20017   5.73869   -0.0204   22.5443   1.0000000
 35  1    65.4429   2.61630   3399.00   220.600   5.71320   0.00120   66.6127   -1.1698   0.44713   5.73205   -0.0188   15.6481   1.0000000
 36  1    60.2883   0.22430   2486.00   117.200   5.68189   0.00090   61.5784   -1.2901   5.75162   5.70172   -0.0198   21.9547   1.0000000
 37  1    59.3395   0.36830   2375.00   116.100   5.67286   0.00060   61.3220   -1.9825   5.38295   5.70316   -0.0303   50.3201   1.0000000
 38  1    55.1595   0.23860   1892.00   115.100   5.68731   0.00090   56.6526   -1.4931   6.25775   5.71025   -0.0229   25.3938   1.0000000
 39  1    53.8825   0.06230   1578.00   102.100   5.69393   0.00090   53.8052   0.07732   1.24115   5.69276   0.00118   1.30120   1.0000000
 40  1    53.9376   0.07230   1450.00   132.200   5.68339   0.00120   53.5215   0.41613   5.75566   5.67717   0.00623   5.17050   1.0000000
 41  1    53.0883   0.05400   1324.00   323.000   5.67707   0.00181   52.9813   0.10702   1.98188   5.67548   0.00159   0.88075   1.0000000
 42  1    75.4026   0.00000   300.000   1.00000   5.31665   0.00000   75.4631   -0.0605       INF   5.31725  -0.00060       INF   1.0000000
 43  1    80.9436   0.05200   1441.00   63.3000   5.37566   0.00120   77.7933   3.15028   60.5824   5.34245   0.03322   27.5790   1.0000000
 44  1    85.6413   0.20700   2104.00   58.2000   5.34134   0.00211   85.9291   -0.2878   1.39039   5.34434   -0.0030   1.42389   1.0000000
 45  1    86.6887   0.35210   2347.00   89.0000   5.34525   0.00271   87.3479   -0.6592   1.87229   5.35218   -0.0069   2.55824   1.0000000
 46  1    87.6737   0.15740   2496.00   103.800   5.34254   0.00151   88.7075   -1.0338   6.56777   5.35342   -0.0109   7.22666   1.0000000
 47  1    84.2323   0.09710   1797.00   68.8000   5.33712   0.00151   84.0740   0.15826   1.62991   5.33549   0.00163   1.08541   1.0000000
 48  1    83.6214   0.06020   1696.00   96.2000   5.33351   0.00181   83.6821   -0.0607   1.00855   5.33413  -0.00062   0.34523   1.0000000
 49  1    81.9017   0.08840   1448.00   134.500   5.34465   0.00151   80.7825   1.11920   12.6607   5.33311   0.01154   7.66691   1.0000000
 50  1    84.3170   0.29980   1934.00   69.9000   5.34766   0.00151   84.0694   0.24757   0.82580   5.34507   0.00259   1.71822   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    84.8394   0.09740   2013.00   70.3000   5.34616   0.00211   84.7961   0.04330   0.44460   5.34570   0.00045   0.21469   1.0000000
 52  1    85.1048   0.10540   2084.00   66.4000   5.34917   0.00181   85.0325   0.07234   0.68636   5.34841   0.00076   0.41992   1.0000000
 53  1    85.3075   0.15820   2153.00   65.0000   5.35308   0.00181   85.1701   0.13744   0.86875   5.35163   0.00145   0.80210   1.0000000
 54  1    86.5451   0.28690   2409.00   76.8000   5.35880   0.00151   86.5231   0.02203   0.07680   5.35857   0.00023   0.15551   1.0000000
 55  1    86.5346   0.25650   2468.00   78.5000   5.36121   0.00241   86.7339   -0.1993   0.77713   5.36334   -0.0021   0.88465   1.0000000
 56  1    86.7337   0.33350   2596.00   95.6000   5.39343   0.00271   84.7214   2.01233   6.03397   5.37141   0.02202   8.12693   1.0000000
 57  1    86.4824   0.32540   2558.00   111.200   5.37265   0.00271   86.3365   0.14587   0.44827   5.37108   0.00158   0.58207   1.0000000
 58  1    87.1354   0.00000   300.000   1.00000   5.20463   0.00151   87.4466   -0.3112       INF   5.20738   -0.0027   1.82116   1.0000000
 59  1    97.5676   0.09650   2064.00   104.800   5.23535   0.00181   96.4431   1.12450   11.6529   5.22500   0.01034   5.72582   1.0000000
 60  1    96.4298   0.14490   1857.00   11.0000   5.23053   0.00120   95.4611   0.96875   6.68565   5.22168   0.00885   7.35153   1.0000000
 61  1    95.7742   0.05390   1766.00   87.0000   5.21849   0.00151   96.1217   -0.3475   6.44705   5.22164   -0.0032   2.09417   1.0000000
 62  1    94.7609   0.02230   1568.00   119.200   5.21758   0.00120   94.7889   -0.0280   1.25560   5.21784  -0.00025   0.20983   1.0000000
 63  1    100.112   0.13650   2345.00   66.3000   5.21999   0.00120   100.159   -0.0473   0.34665   5.22042  -0.00043   0.35908   1.0000000
 64  1    102.011   0.27910   2657.00   81.6000   5.22360   0.00151   102.034   -0.0232   0.08307   5.22382  -0.00021   0.14126   1.0000000
 65  1    99.3626   0.19860   2206.00   110.700   5.22601   0.00120   98.4896   0.87298   4.39566   5.21805   0.00797   6.61475   1.0000000
 66  1    98.7498   0.47720   2371.00   69.5000   5.22541   0.00120   99.7554   -1.0056   2.10729   5.23468   -0.0093   7.69913   1.0000000
 67  1    99.6320   0.17530   2555.00   62.2000   5.22752   0.00120   100.866   -1.2336   7.03680   5.23895   -0.0114   9.49218   1.0000000
 68  1    99.3403   0.16180   2426.00   56.3000   5.22933   0.00090   99.7301   -0.3898   2.40929   5.23293   -0.0036   3.98595   1.0000000
 69  1    102.488   0.40420   2746.00   106.700   5.24017   0.00151   100.896   1.59256   3.94003   5.22539   0.01478   9.81555   1.0000000
 70  1    103.554   0.25690   2889.00   141.600   5.22601   0.00120   103.462   0.09142   0.35584   5.22517   0.00084   0.69956   1.0000000
 71  1    104.479   0.28360   3028.00   130.200   5.22752   0.00151   104.312   0.16648   0.58703   5.22598   0.00154   1.02175   1.0000000
 72  1    104.881   0.35290   3054.00   114.200   5.21758   0.00120   105.582   -0.7012   1.98706   5.22402   -0.0064   5.34430   1.0000000
 73  1    105.519   0.38770   3227.00   98.9000   5.23806   0.00181   104.632   0.88632   2.28610   5.22979   0.00827   4.57717   1.0000000
 74  1    120.618   0.18290   1640.00   68.8000   5.02307   0.00120   119.342   1.27594   6.97616   5.01384   0.00923   7.66508   1.0000000
 75  1    120.258   0.16270   1564.00   131.600   5.01554   0.00120   119.846   0.41216   2.53327   5.01258   0.00297   2.46212   1.0000000
 76  1    122.869   0.39270   2044.00   69.8000   5.01976   0.00120   122.650   0.21934   0.55854   5.01816   0.00159   1.32113   1.0000000
 77  1    121.823   0.32560   1865.00   66.1000   5.01042   0.00090   122.678   -0.8554   2.62706   5.01659   -0.0062   6.82379   1.0000000
 78  1    120.746   0.07640   1702.00   76.3000   5.01193   0.00090   121.320   -0.5735   7.50697   5.01606   -0.0041   4.57295   1.0000000
 79  1    114.592   0.00000   300.000   1.00000   4.98422   0.00060   115.811   -1.2187       INF   4.99266   -0.0084   14.0142   1.0000000
 80  1    125.086   0.47160   2272.00   94.1000   5.00621   0.00090   126.140   -1.0532   2.23322   5.01379   -0.0076   8.39262   1.0000000
 81  1    126.297   0.58910   2590.00   85.5000   5.00590   0.00090   128.430   -2.1333   3.62125   5.02136   -0.0155   17.1067   1.0000000
 82  1    127.974   1.47550   2976.00   112.000   5.02337   0.00120   128.761   -0.7877   0.53387   5.02917   -0.0058   4.81814   1.0000000
 83  1    125.260   0.58340   2539.00   116.200   5.02156   0.00120   125.907   -0.6473   1.10956   5.02630   -0.0047   3.93726   1.0000000
 84  1    114.806   0.00000   300.000   1.00000   4.98934   0.00060   115.070   -0.2645       INF   4.99118   -0.0018   3.04608   1.0000000
 85  1    126.039   0.13940   1999.00   93.7000   4.99266   0.00090   126.120   -0.0816   0.58539   4.99323  -0.00058   0.63714   1.0000000
 86  1    127.570   0.24780   2240.00   83.8000   5.00079   0.00090   126.672   0.89769   3.62264   4.99442   0.00637   7.05183   1.0000000
 87  1    117.833   0.00000   300.000   1.00000   4.97308   0.00090   117.437   0.39606       INF   4.97039   0.00269   2.98036   1.0000000
 88  1    117.760   0.00000   300.000   1.00000   4.97188   0.00060   117.614   0.14613       INF   4.97089   0.00099   1.64854   1.0000000
 89  1    79.1540   0.00000   300.000   1.00000   5.27750   0.00120   79.4855   -0.3315       INF   5.28067   -0.0032   2.62642   1.0000000
 90  1    80.4887   0.00000   300.000   1.00000   5.27509   0.00090   79.7386   0.75008       INF   5.26799   0.00710   7.85947   1.0000000
 91  1    84.8381   0.00000   1495.00   0.00000   5.33863   0.00090   81.7094   3.12875       INF   5.30691   0.03172   35.1113   1.0000000
 92  1    95.4857   0.07130   1988.00   89.5000   5.24890   0.00090   94.4357   1.05004   14.7271   5.23910   0.00980   10.8514   1.0000000
 93  1    95.9014   0.18090   2034.00   69.8000   5.24799   0.00120   94.8671   1.03430   5.71753   5.23834   0.00965   8.01190   1.0000000
 94  1    93.6848   0.10920   1577.00   124.000   5.23836   0.00090   92.5800   1.10479   10.1171   5.22820   0.01015   11.2410   1.0000000
 95  1    93.3665   0.06760   1424.00   104.700   5.22902   0.00090   92.4887   0.87780   12.9852   5.22104   0.00798   8.83762   1.0000000
 96  1    94.9057   0.12590   1677.00   111.900   5.23685   0.00120   93.4681   1.43755   11.4182   5.22367   0.01318   10.9436   1.0000000
 97  1    94.7875   0.12640   1848.00   95.1000   5.24559   0.00090   93.7703   1.01715   8.04708   5.23614   0.00945   10.4608   1.0000000
 98  1    96.0576   0.25380   2117.00   83.3000   5.25251   0.00090   94.9919   1.06570   4.19896   5.24251   0.01000   11.0673   1.0000000
 99  1    96.6381   0.20250   2247.00   101.400   5.25221   0.00090   95.9723   0.66585   3.28814   5.24595   0.00626   6.93464   1.0000000
100  1    96.1836   0.19460   2254.00   80.6000   5.25853   0.00090   95.3560   0.82761   4.25290   5.25070   0.00784   8.67398   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    95.0985   0.16150   2315.00   73.2000   5.26275   0.00090   95.3596   -0.2610   1.61639   5.26525   -0.0025   2.76552   1.0000000
102  1    94.8731   0.29150   2421.00   65.9000   5.26606   0.00120   95.7889   -0.9158   3.14166   5.27490   -0.0088   7.33767   1.0000000
103  1    94.8386   0.23060   2522.00   72.3000   5.27449   0.00120   95.6547   -0.8161   3.53903   5.28244   -0.0080   6.60288   1.0000000
104  1    98.4495   0.29890   2812.00   141.400   5.26907   0.00120   98.3388   0.11072   0.37042   5.26800   0.00107   0.88762   1.0000000
105  1    85.9993   0.00000   300.000   1.00000   5.23113   0.00090   84.4779   1.52144       INF   5.21746   0.01368   15.1393   1.0000000
106  1    87.9374   0.00000   300.000   1.00000   5.19349   0.00181   88.7207   -0.7833       INF   5.20033   -0.0068   3.78272   1.0000000
107  1    90.7903   0.00000   300.000   1.00000   5.16940   0.00120   91.5296   -0.7393       INF   5.17568   -0.0063   5.21286   1.0000000
108  1    97.0205   0.11910   1570.00   112.400   5.18687   0.00120   98.2622   -1.2417   10.4256   5.19778   -0.0109   9.05431   1.0000000
109  1    98.0102   0.08420   1774.00   73.6000   5.18898   0.00151   99.4917   -1.4815   17.5954   5.20206   -0.0131   8.68834   1.0000000
110  1    86.6227   0.00000   1942.00   81.2000   5.23505   0.00120   95.5884   -8.9657       INF   5.32193   -0.0869   72.1348   1.0000000
111  1    95.3286   0.21520   2032.00   86.6000   5.24589   0.00120   95.0774   0.25118   1.16721   5.24354   0.00235   1.94943   1.0000000
112  1    99.2580   0.21240   1937.00   87.5000   5.20614   0.00151   98.7318   0.52616   2.47722   5.20145   0.00469   3.11782   1.0000000
113  1    96.5763   0.33470   2187.00   104.500   5.25010   0.00120   95.7580   0.81824   2.44471   5.24243   0.00767   6.36890   1.0000000
114  1    88.4561   0.00000   300.000   1.00000   5.18687   0.00120   89.4857   -1.0296       INF   5.19580   -0.0089   7.41171   1.0000000
115  1    99.9082   0.00000   2486.00   125.000   5.20343   0.00241   103.016   -3.1075       INF   5.23172   -0.0283   11.7425   1.0000000
116  1    100.135   0.00000   2262.00   107.000   5.22391   0.00151   99.1268   1.00836       INF   5.21473   0.00918   6.09659   1.0000000
117  1    99.7464   0.23310   2238.00   137.000   5.21909   0.00181   99.4805   0.26590   1.14071   5.21667   0.00242   1.33763   1.0000000
118  1    93.7755   0.00000   300.000   1.00000   5.14592   0.00060   94.3407   -0.5652       INF   5.15059   -0.0047   7.76129   1.0000000
119  1    104.714   0.00000   300.000   1.00000   5.07245   0.00060   103.620   1.09370       INF   5.06417   0.00828   13.7473   1.0000000
120  1    106.779   0.00000   300.000   1.00000   5.06462   0.00060   104.654   2.12464       INF   5.04875   0.01588   26.3616   1.0000000
121  1    113.157   0.22800   1735.00   69.4000   5.07456   0.00060   113.138   0.01855   0.08135   5.07441   0.00014   0.23754   1.0000000
122  1    114.347   0.15890   1975.00   102.400   5.08479   0.00090   113.528   0.81970   5.15860   5.07841   0.00638   7.06503   1.0000000
123  1    113.193   0.20610   1860.00   85.2000   5.08389   0.00120   112.824   0.36924   1.79156   5.08102   0.00288   2.38730   1.0000000
124  1    119.722   0.33830   1810.00   81.0000   5.02728   0.00090   119.964   -0.2418   0.71484   5.02905   -0.0018   1.96157   1.0000000
125  1    111.774   0.00000   300.000   1.00000   5.01072   0.00090   112.023   -0.2488       INF   5.01249   -0.0018   1.95840   1.0000000
126  1    122.802   1.02570   2326.00   1.00000   5.04324   0.00090   121.462   1.33962   1.30606   5.03328   0.00996   11.0256   1.0000000
127  1    120.942   0.38600   2273.00   64.8000   5.05077   0.00060   120.083   0.85912   2.22569   5.04432   0.00645   10.7139   1.0000000
128  1    121.408   0.60390   2445.00   83.8000   5.05559   0.00120   120.670   0.73874   1.22328   5.05000   0.00559   4.63919   1.0000000
129  1    121.240   0.80370   2430.00   92.8000   5.05258   0.00090   120.960   0.28015   0.34858   5.05046   0.00212   2.34216   1.0000000
130  1    112.333   0.00000   300.000   1.00000   5.00410   0.00060   112.959   -0.6262       INF   5.00852   -0.0044   7.34797   1.0000000
131  1    125.846   0.10270   2386.00   97.8000   5.01885   0.00090   125.195   0.65115   6.34035   5.01413   0.00473   5.23173   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-8.966


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      98.3
    q    :      98.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.01765   0.02833
    q    :   0.02833   0.04705

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/stage2.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83229           :Reference pressure volume: units are cm^3/mol
      K0:  136.163           :Bulk modulus: units are GPa
      Kp:  6.46487           :dK/dP: dimensionless
     Kpp: -0.0913            :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:  2.39(13)          :Gruneisen parameter at Tref,Pref
       q:  1.7(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-staged/printed-unit-theta_fixed/stage2.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/stage2.eos


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.83229           :Reference pressure volume: units are cm^3/mol
      K0:  136.163           :Bulk modulus: units are GPa
      Kp:  6.46487           :dK/dP: dimensionless
     Kpp: -0.0913            :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:  2.39(13)          :Gruneisen parameter at Tref,Pref
       q:  1.7(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 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         6.80372         -0.02857          0.04168          -0.69
 K0      1       147.11787         10.95453         11.92635           0.92
 Kp      1         6.01906         -0.44581          0.42934          -1.04
 Kpp     0        -0.06787  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.22997         -0.15620          0.20308          -0.77
 q       1         1.51681         -0.13802          0.32128          -0.43
     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         6.80583          0.00211          0.03816           0.06
 K0      1       146.80061         -0.31726         11.68048          -0.03
 Kp      1         6.05376          0.03470          0.37579           0.09
 Kpp     0        -0.06921  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.23593          0.00596          0.19675           0.03
 q       1         1.51454         -0.00228          0.34012          -0.01
     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         6.80580         -0.00003          0.03713          -0.00
 K0      1       146.81015          0.00953         11.35046           0.00
 Kp      1         6.05344         -0.00032          0.36699          -0.00
 Kpp     0        -0.06920  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.23572         -0.00021          0.19079          -0.00
 q       1         1.51423         -0.00031          0.32844          -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         6.80580         -0.00003          0.03713          -0.00
 K0      1       146.81015          0.00953         11.35046           0.00
 Kp      1         6.05344         -0.00032          0.36699          -0.00
 Kpp     0        -0.06920  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.23572         -0.00021          0.19079          -0.00
 q       1         1.51423         -0.00031          0.32844          -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   10.2833   0.41669   2.08346   6.40462   0.01288   42.7718   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.1069   0.29314   1.46572   6.38335   0.00885   14.6912   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.6375   0.36246   1.81229   6.36549   0.01075   35.7152   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   13.8918   0.40824   2.04119   6.29987   0.01133   37.6267   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.7855   0.21453   1.07263   6.25405   0.00567   18.8149   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2931   0.10691   0.53457   6.21785   0.00272   9.02660   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.6533   0.24672   1.23358   6.18050   0.00605   10.0385   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.4821   0.01789   0.08946   6.14216   0.00042   1.39516   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.9019   -0.2019   1.00942   6.11436   -0.0046   15.2787   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   23.1242   -0.3242   1.62110   6.08955   -0.0072   23.8888   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.8315   -0.5315   2.65772   6.05671   -0.0114   18.8973   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.6930   -0.9930   4.96493   6.02701   -0.0205   68.1777   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   29.5104   -1.4104   7.05216   5.97811   -0.0276   11.4723   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.6611   -1.2611   6.30554   5.95261   -0.0241   40.0472   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   32.3787   -1.5787   7.89356   5.92588   -0.0293   48.6494   1.0000000
 16  1    41.5691   0.00000   300.000   1.00000   5.73699   0.00060   41.8770   -0.3079       INF   5.74178   -0.0048   7.95449   1.0000000
 17  1    47.5541   0.17530   1759.00   47.1000   5.80203   0.00181   48.5052   -0.9511   5.42566   5.81825   -0.0162   8.97750   1.0000000
 18  1    41.7757   0.00000   300.000   1.00000   5.74091   0.00120   41.6253   0.15042       INF   5.73857   0.00234   1.94270   1.0000000
 19  1    52.4359   0.00000   2038.00   51.9700   5.77373   0.00120   52.2949   0.14102       INF   5.77141   0.00232   1.92567   1.0000000
 20  1    52.9170   0.00000   2117.00   80.2700   5.79782   0.00090   51.4442   1.47284       INF   5.77324   0.02458   27.2070   1.0000000
 21  1    46.2589   0.00000   300.000   1.00000   5.68520   0.00030   45.3061   0.95281       INF   5.67129   0.01391   46.1988   1.0000000
 22  1    52.2887   0.19390   1818.00   45.4000   5.74934   0.00181   52.1500   0.13870   0.71531   5.74712   0.00222   1.22783   1.0000000
 23  1    51.6519   0.19780   1485.00   65.4000   5.75988   0.00120   49.0070   2.64485   13.3713   5.71814   0.04173   34.6510   1.0000000
 24  1    53.3907   0.02980   1519.00   56.8000   5.71772   0.00060   51.9319   1.45884   48.9543   5.69546   0.02226   36.9679   1.0000000
 25  1    55.0794   0.08050   1632.00   167.600   5.71381   0.00090   53.0262   2.05318   25.5054   5.68271   0.03110   34.4251   1.0000000
 26  1    54.8298   0.20950   1752.00   134.400   5.72194   0.00090   53.3942   1.43560   6.85249   5.69988   0.02206   24.4220   1.0000000
 27  1    55.4639   0.21000   1922.00   99.9000   5.70086   0.00060   56.0299   -0.5660   2.69545   5.70952   -0.0087   14.3848   1.0000000
 28  1    55.6605   0.24590   2205.00   94.9000   5.70538   0.00090   57.8431   -2.1826   8.87611   5.73949   -0.0341   37.7660   1.0000000
 29  1    48.3045   0.00000   300.000   1.00000   5.64907   0.00090   47.8096   0.49494       INF   5.64208   0.00698   7.73173   1.0000000
 30  1    59.3007   1.79250   2503.00   117.300   5.73699   0.00060   58.0470   1.25368   0.69940   5.71724   0.01975   32.8038   1.0000000
 31  1    57.3881   0.00000   2338.00   141.400   5.73970   0.00090   56.6422   0.74590       INF   5.72789   0.01182   13.0801   1.0000000
 32  1    57.2591   0.00000   2012.00   106.200   5.69604   0.00181   57.0169   0.24223       INF   5.69237   0.00367   2.02993   1.0000000
 33  1    60.0280   0.61530   2575.00   137.400   5.71742   0.00120   59.8268   0.20122   0.32702   5.71429   0.00313   2.60267   1.0000000
 34  1    63.3999   0.29990   3188.00   198.400   5.71832   0.00090   64.3518   -0.9519   3.17396   5.73341   -0.0151   16.7061   1.0000000
 35  1    65.4429   2.61630   3399.00   220.600   5.71320   0.00120   66.2556   -0.8127   0.31064   5.72603   -0.0128   10.6514   1.0000000
 36  1    60.2883   0.22430   2486.00   117.200   5.68189   0.00090   61.4836   -1.1952   5.32879   5.70001   -0.0181   20.0644   1.0000000
 37  1    59.3395   0.36830   2375.00   116.100   5.67286   0.00060   61.2621   -1.9226   5.22031   5.70187   -0.0290   48.1759   1.0000000
 38  1    55.1595   0.23860   1892.00   115.100   5.68731   0.00090   56.7028   -1.5433   6.46823   5.71077   -0.0235   25.9676   1.0000000
 39  1    53.8825   0.06230   1578.00   102.100   5.69393   0.00090   53.9297   -0.0472   0.75841   5.69465  -0.00071   0.78811   1.0000000
 40  1    53.9376   0.07230   1450.00   132.200   5.68339   0.00120   53.6844   0.25319   3.50192   5.67964   0.00376   3.12170   1.0000000
 41  1    53.0883   0.05400   1324.00   323.000   5.67707   0.00181   53.1790   -0.0907   1.67903   5.67841   -0.0013   0.74139   1.0000000
 42  1    75.4026   0.00000   300.000   1.00000   5.31665   0.00000   75.8611   -0.4585       INF   5.32124   -0.0046       INF   1.0000000
 43  1    80.9436   0.05200   1441.00   63.3000   5.37566   0.00120   78.0378   2.90581   55.8809   5.34492   0.03074   25.5255   1.0000000
 44  1    85.6413   0.20700   2104.00   58.2000   5.34134   0.00211   86.0500   -0.4087   1.97461   5.34561   -0.0043   2.02567   1.0000000
 45  1    86.6887   0.35210   2347.00   89.0000   5.34525   0.00271   87.4259   -0.7372   2.09359   5.35301   -0.0078   2.86352   1.0000000
 46  1    87.6737   0.15740   2496.00   103.800   5.34254   0.00151   88.7587   -1.0850   6.89297   5.35397   -0.0114   7.58741   1.0000000
 47  1    84.2323   0.09710   1797.00   68.8000   5.33712   0.00151   84.2484   -0.0161   0.16547   5.33729  -0.00017   0.11054   1.0000000
 48  1    83.6214   0.06020   1696.00   96.2000   5.33351   0.00181   83.8734   -0.2520   4.18590   5.33611   -0.0026   1.43898   1.0000000
 49  1    81.9017   0.08840   1448.00   134.500   5.34465   0.00151   81.0196   0.88206   9.97811   5.33552   0.00913   6.06651   1.0000000
 50  1    84.3170   0.29980   1934.00   69.9000   5.34766   0.00151   84.2213   0.09572   0.31927   5.34666   0.00100   0.66575   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    84.8394   0.09740   2013.00   70.3000   5.34616   0.00211   84.9336   -0.0942   0.96738   5.34714  -0.00099   0.46852   1.0000000
 52  1    85.1048   0.10540   2084.00   66.4000   5.34917   0.00181   85.1577   -0.0529   0.50228   5.34972  -0.00056   0.30801   1.0000000
 53  1    85.3075   0.15820   2153.00   65.0000   5.35308   0.00181   85.2832   0.02426   0.15336   5.35283   0.00026   0.14173   1.0000000
 54  1    86.5451   0.28690   2409.00   76.8000   5.35880   0.00151   86.5902   -0.0451   0.15716   5.35928  -0.00048   0.31894   1.0000000
 55  1    86.5346   0.25650   2468.00   78.5000   5.36121   0.00241   86.7902   -0.2556   0.99646   5.36394   -0.0027   1.13426   1.0000000
 56  1    86.7337   0.33350   2596.00   95.6000   5.39343   0.00271   84.7508   1.98289   5.94571   5.37175   0.02168   7.99918   1.0000000
 57  1    86.4824   0.32540   2558.00   111.200   5.37265   0.00271   86.3756   0.10679   0.32818   5.37150   0.00115   0.42617   1.0000000
 58  1    87.1354   0.00000   300.000   1.00000   5.20463   0.00151   87.7554   -0.6200       INF   5.21015   -0.0055   3.66606   1.0000000
 59  1    97.5676   0.09650   2064.00   104.800   5.23535   0.00181   96.5383   1.02934   10.6668   5.22583   0.00952   5.26921   1.0000000
 60  1    96.4298   0.14490   1857.00   11.0000   5.23053   0.00120   95.5855   0.84435   5.82709   5.22277   0.00776   6.44610   1.0000000
 61  1    95.7742   0.05390   1766.00   87.0000   5.21849   0.00151   96.2525   -0.4783   8.87459   5.22285   -0.0044   2.90118   1.0000000
 62  1    94.7609   0.02230   1568.00   119.200   5.21758   0.00120   94.9486   -0.1877   8.41663   5.21929   -0.0017   1.41773   1.0000000
 63  1    100.112   0.13650   2345.00   66.3000   5.21999   0.00120   100.203   -0.0917   0.67167   5.22083  -0.00084   0.69719   1.0000000
 64  1    102.011   0.27910   2657.00   81.6000   5.22360   0.00151   102.032   -0.0215   0.07711   5.22380  -0.00020   0.13081   1.0000000
 65  1    99.3626   0.19860   2206.00   110.700   5.22601   0.00120   98.5581   0.80450   4.05084   5.21863   0.00738   6.12700   1.0000000
 66  1    98.7498   0.47720   2371.00   69.5000   5.22541   0.00120   99.7984   -1.0486   2.19737   5.23512   -0.0097   8.06415   1.0000000
 67  1    99.6320   0.17530   2555.00   62.2000   5.22752   0.00120   100.881   -1.2492   7.12598   5.23914   -0.0116   9.65133   1.0000000
 68  1    99.3403   0.16180   2426.00   56.3000   5.22933   0.00090   99.7665   -0.4262   2.63422   5.23328   -0.0040   4.37605   1.0000000
 69  1    102.488   0.40420   2746.00   106.700   5.24017   0.00151   100.887   1.60170   3.96264   5.22525   0.01491   9.90518   1.0000000
 70  1    103.554   0.25690   2889.00   141.600   5.22601   0.00120   103.426   0.12791   0.49789   5.22483   0.00118   0.98184   1.0000000
 71  1    104.479   0.28360   3028.00   130.200   5.22752   0.00151   104.255   0.22388   0.78941   5.22544   0.00207   1.37774   1.0000000
 72  1    104.881   0.35290   3054.00   114.200   5.21758   0.00120   105.517   -0.6363   1.80299   5.22344   -0.0059   4.86407   1.0000000
 73  1    105.519   0.38770   3227.00   98.9000   5.23806   0.00181   104.547   0.97172   2.50637   5.22897   0.00908   5.02771   1.0000000
 74  1    120.618   0.18290   1640.00   68.8000   5.02307   0.00120   119.274   1.34386   7.34754   5.01323   0.00984   8.16709   1.0000000
 75  1    120.258   0.16270   1564.00   131.600   5.01554   0.00120   119.774   0.48438   2.97715   5.01201   0.00353   2.92810   1.0000000
 76  1    122.869   0.39270   2044.00   69.8000   5.01976   0.00120   122.533   0.33611   0.85588   5.01729   0.00247   2.04840   1.0000000
 77  1    121.823   0.32560   1865.00   66.1000   5.01042   0.00090   122.566   -0.7428   2.28139   5.01584   -0.0054   5.99398   1.0000000
 78  1    120.746   0.07640   1702.00   76.3000   5.01193   0.00090   121.227   -0.4808   6.29315   5.01543   -0.0035   3.87880   1.0000000
 79  1    114.592   0.00000   300.000   1.00000   4.98422   0.00060   115.781   -1.1890       INF   4.99258   -0.0084   13.8748   1.0000000
 80  1    125.086   0.47160   2272.00   94.1000   5.00621   0.00090   125.977   -0.8906   1.88844   5.01268   -0.0065   7.17218   1.0000000
 81  1    126.297   0.58910   2590.00   85.5000   5.00590   0.00090   128.233   -1.9362   3.28675   5.02007   -0.0142   15.6825   1.0000000
 82  1    127.974   1.47550   2976.00   112.000   5.02337   0.00120   128.547   -0.5733   0.38855   5.02763   -0.0043   3.53779   1.0000000
 83  1    125.260   0.58340   2539.00   116.200   5.02156   0.00120   125.739   -0.4789   0.82086   5.02510   -0.0035   2.94156   1.0000000
 84  1    114.806   0.00000   300.000   1.00000   4.98934   0.00060   115.051   -0.2456       INF   4.99107   -0.0017   2.87109   1.0000000
 85  1    126.039   0.13940   1999.00   93.7000   4.99266   0.00090   125.964   0.07455   0.53477   4.99212   0.00053   0.58910   1.0000000
 86  1    127.570   0.24780   2240.00   83.8000   5.00079   0.00090   126.504   1.06541   4.29946   4.99314   0.00765   8.46336   1.0000000
 87  1    117.833   0.00000   300.000   1.00000   4.97308   0.00090   117.383   0.44978       INF   4.96998   0.00310   3.43486   1.0000000
 88  1    117.760   0.00000   300.000   1.00000   4.97188   0.00060   117.558   0.20244       INF   4.97048   0.00140   2.31762   1.0000000
 89  1    79.1540   0.00000   300.000   1.00000   5.27750   0.00120   79.8575   -0.7035       INF   5.28428   -0.0068   5.62420   1.0000000
 90  1    80.4887   0.00000   300.000   1.00000   5.27509   0.00090   80.1090   0.37975       INF   5.27147   0.00363   4.01552   1.0000000
 91  1    84.8381   0.00000   1495.00   0.00000   5.33863   0.00090   81.9368   2.90131       INF   5.30909   0.02954   32.6990   1.0000000
 92  1    95.4857   0.07130   1988.00   89.5000   5.24890   0.00090   94.5493   0.93645   13.1339   5.24011   0.00879   9.72550   1.0000000
 93  1    95.9014   0.18090   2034.00   69.8000   5.24799   0.00120   94.9732   0.92825   5.13126   5.23929   0.00870   7.22642   1.0000000
 94  1    93.6848   0.10920   1577.00   124.000   5.23836   0.00090   92.7518   0.93296   8.54359   5.22973   0.00863   9.55500   1.0000000
 95  1    93.3665   0.06760   1424.00   104.700   5.22902   0.00090   92.6778   0.68867   10.1875   5.22271   0.00631   6.98479   1.0000000
 96  1    94.9057   0.12590   1677.00   111.900   5.23685   0.00120   93.6238   1.28190   10.1819   5.22503   0.01183   9.82078   1.0000000
 97  1    94.7875   0.12640   1848.00   95.1000   5.24559   0.00090   93.9042   0.88327   6.98790   5.23733   0.00825   9.13534   1.0000000
 98  1    96.0576   0.25380   2117.00   83.3000   5.25251   0.00090   95.0868   0.97079   3.82504   5.24336   0.00915   10.1293   1.0000000
 99  1    96.6381   0.20250   2247.00   101.400   5.25221   0.00090   96.0465   0.59163   2.92162   5.24662   0.00559   6.18929   1.0000000
100  1    96.1836   0.19460   2254.00   80.6000   5.25853   0.00090   95.4315   0.75211   3.86488   5.25138   0.00715   7.91490   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    95.0985   0.16150   2315.00   73.2000   5.26275   0.00090   95.4268   -0.3283   2.03273   5.26590   -0.0032   3.49081   1.0000000
102  1    94.8731   0.29150   2421.00   65.9000   5.26606   0.00120   95.8401   -0.9670   3.31733   5.27542   -0.0094   7.77237   1.0000000
103  1    94.8386   0.23060   2522.00   72.3000   5.27449   0.00120   95.6920   -0.8534   3.70062   5.28283   -0.0083   6.92197   1.0000000
104  1    98.4495   0.29890   2812.00   141.400   5.26907   0.00120   98.3273   0.12225   0.40901   5.26789   0.00118   0.98184   1.0000000
105  1    85.9993   0.00000   300.000   1.00000   5.23113   0.00090   84.8122   1.18712       INF   5.22036   0.01078   11.9309   1.0000000
106  1    87.9374   0.00000   300.000   1.00000   5.19349   0.00181   89.0180   -1.0806       INF   5.20302   -0.0095   5.27317   1.0000000
107  1    90.7903   0.00000   300.000   1.00000   5.16940   0.00120   91.8001   -1.0098       INF   5.17808   -0.0087   7.19990   1.0000000
108  1    97.0205   0.11910   1570.00   112.400   5.18687   0.00120   98.3987   -1.3782   11.5718   5.19907   -0.0122   10.1268   1.0000000
109  1    98.0102   0.08420   1774.00   73.6000   5.18898   0.00151   99.6007   -1.5905   18.8900   5.20312   -0.0141   9.39368   1.0000000
110  1    86.6227   0.00000   1942.00   81.2000   5.23505   0.00120   95.7022   -9.0795       INF   5.32342   -0.0884   73.3724   1.0000000
111  1    95.3286   0.21520   2032.00   86.6000   5.24589   0.00120   95.1827   0.14593   0.67810   5.24452   0.00137   1.13743   1.0000000
112  1    99.2580   0.21240   1937.00   87.5000   5.20614   0.00151   98.8293   0.42873   2.01852   5.20229   0.00385   2.55690   1.0000000
113  1    96.5763   0.33470   2187.00   104.500   5.25010   0.00120   95.8409   0.73539   2.19716   5.24318   0.00693   5.74970   1.0000000
114  1    88.4561   0.00000   300.000   1.00000   5.18687   0.00120   89.7759   -1.3198       INF   5.19844   -0.0116   9.60264   1.0000000
115  1    99.9082   0.00000   2486.00   125.000   5.20343   0.00241   103.030   -3.1218       INF   5.23198   -0.0285   11.8510   1.0000000
116  1    100.135   0.00000   2262.00   107.000   5.22391   0.00151   99.1858   0.94936       INF   5.21522   0.00869   5.76942   1.0000000
117  1    99.7464   0.23310   2238.00   137.000   5.21909   0.00181   99.5405   0.20586   0.88316   5.21721   0.00188   1.04096   1.0000000
118  1    93.7755   0.00000   300.000   1.00000   5.14592   0.00060   94.5826   -0.8071       INF   5.15267   -0.0068   11.2112   1.0000000
119  1    104.714   0.00000   300.000   1.00000   5.07245   0.00060   103.756   0.95825       INF   5.06510   0.00735   12.2025   1.0000000
120  1    106.779   0.00000   300.000   1.00000   5.06462   0.00060   104.777   2.00206       INF   5.04946   0.01516   25.1715   1.0000000
121  1    113.157   0.22800   1735.00   69.4000   5.07456   0.00060   113.135   0.02194   0.09624   5.07439   0.00017   0.28505   1.0000000
122  1    114.347   0.15890   1975.00   102.400   5.08479   0.00090   113.508   0.83926   5.28171   5.07820   0.00660   7.30204   1.0000000
123  1    113.193   0.20610   1860.00   85.2000   5.08389   0.00120   112.817   0.37589   1.82384   5.08094   0.00295   2.45302   1.0000000
124  1    119.722   0.33830   1810.00   81.0000   5.02728   0.00090   119.884   -0.1622   0.47935   5.02848   -0.0012   1.32865   1.0000000
125  1    111.774   0.00000   300.000   1.00000   5.01072   0.00090   112.047   -0.2734       INF   5.01269   -0.0020   2.18169   1.0000000
126  1    122.802   1.02570   2326.00   1.00000   5.04324   0.00090   121.348   1.45385   1.41742   5.03233   0.01092   12.0835   1.0000000
127  1    120.942   0.38600   2273.00   64.8000   5.05077   0.00060   119.985   0.95732   2.48011   5.04351   0.00726   12.0529   1.0000000
128  1    121.408   0.60390   2445.00   83.8000   5.05559   0.00120   120.558   0.85075   1.40875   5.04909   0.00649   5.39181   1.0000000
129  1    121.240   0.80370   2430.00   92.8000   5.05258   0.00090   120.846   0.39404   0.49029   5.04957   0.00300   3.32559   1.0000000
130  1    112.333   0.00000   300.000   1.00000   5.00410   0.00060   112.971   -0.6377       INF   5.00867   -0.0046   7.58788   1.0000000
131  1    125.846   0.10270   2386.00   97.8000   5.01885   0.00090   125.039   0.80678   7.85568   5.01294   0.00592   6.54877   1.0000000

  FITTING STATISTICS FOR 5 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-9.080


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0     q
    V0   :     100.0     -97.1      90.3      27.5       9.8
    K0   :     -97.1     100.0     -97.8     -42.3     -23.4
    Kp   :      90.3     -97.8     100.0      54.1      36.3
    Gamm0:      27.5     -42.3      54.1     100.0      95.4
    q    :       9.8     -23.4      36.3      95.4     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp        Gamm0     q
    V0   :   0.00138  -0.40916   0.01230   0.00195   0.00120
    K0   :  -0.40916 128.83284  -4.07507  -0.91606  -0.87067
    Kp   :   0.01230  -4.07507   0.13468   0.03790   0.04372
    Gamm0:   0.00195  -0.91606   0.03790   0.03640   0.05980
    q    :   0.00120  -0.87067   0.04372   0.05980   0.10788

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/stage3.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.81(4)           :Reference pressure volume: units are cm^3/mol
      K0:  147(11)           :Bulk modulus: units are GPa
      Kp:  6.1(4)            :dK/dP: dimensionless
     Kpp: -0.0692            :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:  2.24(19)          :Gruneisen parameter at Tref,Pref
       q:  1.5(3)            :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-staged/printed-unit-theta_fixed/stage3.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/printed-unit-theta_fixed/stage3.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>