***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 10:49                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/cold.dat



        The title on the file is: FeS audit cold unchanged observations
             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:  FeS audit cold unchanged observations

  THE  13 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        CM^3/MOL
  1  1    68.9000   0.40000   300.000   11.5490   0.00452
  2  1    84.8000   0.40000   300.000   11.0747   0.00452
  3  1    101.100   0.20000   300.000   10.7345   0.00452
  4  1    70.3000   0.10000   300.000   11.4752   0.00301
  5  1    39.0000   0.10000   300.000   12.4839   0.00452
  6  1    44.3000   0.10000   300.000   12.3062   0.00452
  7  1    112.300   0.50000   300.000   10.5297   0.00903
  8  1    130.600   0.50000   300.000   10.2753   0.00903
  9  1    148.500   0.60000   300.000   10.0103   0.00753
 10  1    170.500   0.60000   300.000   9.74232   0.00753
 11  1    185.500   0.60000   300.000   9.47283   0.00753
 12  1    198.200   0.60000   300.000   9.37948   0.00753
 13  1    214.500   0.60000   300.000   9.23043   0.00753

       Esds available for all 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):14.89877624024
          VALUE OF K0    (    10.000):148
          VALUE OF Kp    (     4.000):4.53
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8988           :Reference pressure volume: units as volume data
      K0:  148.000           :Bulk modulus: same units as pressure data
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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:  14.8988           :Reference pressure volume: units as volume data
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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:  14.8988           :Reference pressure volume: units are cm^3/mol
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/cold-initial.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:  14.8988           :Reference pressure volume: units are cm^3/mol
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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/fes-eosfit7c-staged/errors/cold-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/cold-initial.eos


EOSFIT-7.6>list

           The title on the data file is:  FeS audit cold unchanged observations
           The calculated values are from:

  THE  13 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
              GPA                        CM^3/MOL               GPa                       cm^3/mol
  1  1    68.9000   0.40000   300.000   11.5490   0.00452   67.4257   1.47427   3.68567   11.5088   0.04021   8.90223
  2  1    84.8000   0.40000   300.000   11.0747   0.00452   86.4953   -1.6953   4.23815   11.1132   -0.0385   8.53061
  3  1    101.100   0.20000   300.000   10.7345   0.00452   102.741   -1.6413   8.20675   10.7667   -0.0322   7.12922
  4  1    70.3000   0.10000   300.000   11.4752   0.00301   70.1497   0.15033   1.50330   11.4712   0.00401   1.33055
  5  1    39.0000   0.10000   300.000   12.4839   0.00452   39.1538   -0.1538   1.53793   12.4901   -0.0062   1.36782
  6  1    44.3000   0.10000   300.000   12.3062   0.00452   43.7405   0.55955   5.59547   12.2854   0.02084   4.61338
  7  1    112.300   0.50000   300.000   10.5297   0.00903   113.735   -1.4347   2.86932   10.5554   -0.0257   2.84544
  8  1    130.600   0.50000   300.000   10.2753   0.00903   128.850   1.74959   3.49918   10.2476   0.02767   3.06355
  9  1    148.500   0.60000   300.000   10.0103   0.00753   146.532   1.96753   3.27922   9.98269   0.02761   3.66778
 10  1    170.500   0.60000   300.000   9.74232   0.00753   166.725   3.77460   6.29100   9.69571   0.04661   6.19193
 11  1    185.500   0.60000   300.000   9.47283   0.00753   189.735   -4.2348   7.05800   9.51993   -0.0471   6.25705
 12  1    198.200   0.60000   300.000   9.37948   0.00753   198.413   -0.2128   0.35469   9.38173   -0.0022   0.29785
 13  1    214.500   0.60000   300.000   9.23043   0.00753   213.101   1.39949   2.33248   9.21678   0.01366   1.81444

EOSFIT-7.6>fit
      13 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8988           :Reference pressure volume: units are cm^3/mol
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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)?y
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?y

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P), sigma(V),




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.01392          0.11515          0.18122           0.64
 K0      1       138.09448         -9.90552         16.66492          -0.59
 Kp      1         4.66664          0.13664          0.26964           0.51
 Kpp     0        -0.03621  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =  12.85 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.01987          0.00594          0.20114           0.03
 K0      1       138.00409         -0.09039         17.03374          -0.01
 Kp      1         4.67283          0.00619          0.29429           0.02
 Kpp     0        -0.03634  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =  12.78 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.01981         -0.00006          0.19732          -0.00
 K0      1       138.00906          0.00497         16.68608           0.00
 Kp      1         4.67274         -0.00009          0.28837          -0.00
 Kpp     0        -0.03633  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =  12.20 (AND ESD'S RESCALED BY W-CHI^2)


***********************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        15.01981         -0.00006          0.19732          -0.00
 K0      1       138.00906          0.00497         16.68608           0.00
 Kp      1         4.67274         -0.00009          0.28837          -0.00
 Kpp     0        -0.03633  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =  12.20 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE  13 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    68.9000   0.40000   300.000   11.5490   0.00452   67.3503   1.54972   3.87430   11.5063   0.04261   9.43432   5.3633561
  2  1    84.8000   0.40000   300.000   11.0747   0.00452   86.2869   -1.4870   3.71738   11.1087   -0.0339   7.51604   5.0088000
  3  1    101.100   0.20000   300.000   10.7345   0.00452   102.469   -1.3689   6.84471   10.7614   -0.0269   5.95565   10.713793
  4  1    70.3000   0.10000   300.000   11.4752   0.00301   70.0512   0.24884   2.48840   11.4685   0.00668   2.21928   44.415119
  5  1    39.0000   0.10000   300.000   12.4839   0.00452   39.4148   -0.4148   4.14825   12.5009   -0.0170   3.75612   44.923397
  6  1    44.3000   0.10000   300.000   12.3062   0.00452   43.9337   0.36627   3.66268   12.2924   0.01386   3.06778   41.398560
  7  1    112.300   0.50000   300.000   10.5297   0.00903   113.441   -1.1412   2.28232   10.5502   -0.0204   2.26362   1.9781481
  8  1    130.600   0.50000   300.000   10.2753   0.00903   128.555   2.04460   4.08920   10.2430   0.03228   3.57305   1.7504994
  9  1    148.500   0.60000   300.000   10.0103   0.00753   146.272   2.22844   3.71407   9.97915   0.03115   4.13792   1.5507654
 10  1    170.500   0.60000   300.000   9.74232   0.00753   166.547   3.95326   6.58877   9.69378   0.04853   6.44721   1.3773377
 11  1    185.500   0.60000   300.000   9.47283   0.00753   189.701   -4.2007   7.00122   9.51921   -0.0464   6.16114   1.1998566
 12  1    198.200   0.60000   300.000   9.37948   0.00753   198.446   -0.2462   0.41028   9.38205   -0.0026   0.34143   1.1383742
 13  1    214.500   0.60000   300.000   9.23043   0.00753   213.263   1.23718   2.06197   9.21847   0.01196   1.58944   1.0416914

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  13 DATA:
      CHI^2 (WEIGHTED)=  12.2021
      MAXIMUM DELTA-PRESSURE=-4.201


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.3      95.7
    K0   :     -99.3     100.0     -98.3
    Kp   :      95.7     -98.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.03894  -3.27077   0.05445
    K0   :  -3.27077 278.42545  -4.72808
    Kp   :   0.05445  -4.72808   0.08316

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/cold-fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.02(20)         :Reference pressure volume: units are cm^3/mol
      K0:  138(17)           :Bulk modulus: units are GPa
      Kp:  4.7(3)            :dK/dP: dimensionless
     Kpp: -0.0363            :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/fes-eosfit7c-staged/errors/cold-fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/cold-fitted.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/fes-eosfit7c-staged/errors/all.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/all.dat



        The title on the file is: FeS audit combined unchanged observations
             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:  FeS audit combined unchanged observations
           The calculated values are from:

  THE 159 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    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   15.8748   13.7217   10.6073   12.9200   0.77152   256.497
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   14.9922   14.6251   10.5734   12.9190   0.83107   251.878
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   14.2593   15.4218   10.4711   12.9159   0.88380   243.685
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   12.8911   17.0138   10.7356   12.9051   0.98991   232.546
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   21.0017   12.1260   11.1044   12.7543   0.62117   382.022
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   20.5427   12.6884   10.7384   12.7496   0.65263   327.528
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   19.5719   13.8461   10.5213   12.7411   0.71863   138.441
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   19.5719   13.8461   10.5213   12.7411   0.71863   138.441
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   31.8854   9.76649   9.42711   12.3944   0.41701   151.954
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   31.3735   10.3958   8.96812   12.3897   0.44552   169.637
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   30.7410   10.9327   8.67671   12.3935   0.47160   195.788
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   29.5873   12.3418   9.06955   12.3835   0.53698   289.712
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   28.8659   12.9374   8.98932   12.3884   0.56730   165.343
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   28.4643   13.4533   8.93073   12.3839   0.59162   262.030
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   27.7753   14.4233   8.85083   12.3730   0.63699   170.514
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   27.1395   15.5162   8.68572   12.3552   0.68690   173.544
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   35.8137   9.35439   8.74569   12.2599   0.37531   88.5638
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   34.9296   10.0698   8.60374   12.2661   0.40761   100.388
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   34.4706   10.5203   8.42430   12.2665   0.42756   102.117
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   32.5757   12.3253   8.91070   12.2698   0.50967   216.699
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   32.0702   12.7888   8.36527   12.2714   0.53140   165.176
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   30.8873   14.0199   8.54453   12.2696   0.58858   200.054
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   29.6521   15.2869   8.77750   12.2684   0.64892   179.355
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   29.1319   15.8702   8.61389   12.2660   0.67661   172.430
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   28.3063   16.7615   8.77750   12.2636   0.71980   166.161
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   27.6436   17.5549   8.68366   12.2587   0.75784   145.794
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   25.8957   19.3435   9.11399   12.2572   0.84901   182.021
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   25.5945   19.7398   8.83451   12.2537   0.86832   176.201
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   46.3146   7.86972   7.59626   11.9453   0.27221   71.3634
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   45.9734   8.30064   7.68009   11.9424   0.28766   131.214
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   45.4338   8.86317   7.57277   11.9417   0.30834   154.376
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   44.7962   9.43229   7.41999   11.9439   0.32985   189.092
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   43.9334   10.2073   7.69083   11.9468   0.35949   175.296
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   43.1457   11.0230   7.65913   11.9458   0.39047   158.193
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   42.1114   12.1100   7.80688   11.9441   0.43224   129.925
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   41.3511   12.8691   7.89710   11.9442   0.46205   100.633
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   40.8794   13.3416   7.86282   11.9441   0.48078   100.160
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   40.0525   14.1905   7.99373   11.9434   0.51463   132.855
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   39.7699   14.4603   7.84863   11.9438   0.52563   130.527
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   39.1900   15.0458   7.78770   11.9437   0.54943   132.288
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   38.0182   16.2711   7.96041   11.9419   0.59958   138.315
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   36.9196   17.3046   8.11053   11.9440   0.64370   130.790
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   49.9373   8.06084   7.16137   11.8236   0.26482   85.7166
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   49.0571   8.99918   7.20626   11.8218   0.29737   87.5848
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   49.3987   8.68648   6.65733   11.8209   0.28629   88.9703
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   49.0194   9.10702   6.63777   11.8196   0.30088   108.188
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   48.6221   9.61414   6.43000   11.8162   0.31830   111.160
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   48.4271   9.88059   6.27897   11.8140   0.32742   114.683
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   47.8549   10.6855   6.46821   11.8068   0.35500   134.767
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   46.3629   12.3033   7.06437   11.8029   0.41284   162.493
<-------------------------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    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   45.9861   12.8141   6.99763   11.7988   0.43079   126.717
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   45.6688   13.1492   6.84567   11.7983   0.44303   156.934
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   45.3787   13.5555   6.81869   11.7947   0.45735   120.673
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   45.2063   13.9149   6.59100   11.7889   0.46950   117.040
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   44.5540   14.7351   6.72958   11.7838   0.49903   99.1331
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   44.1976   15.1861   6.66293   11.7809   0.51535   64.6439
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   54.5345   9.23639   8.20574   11.6504   0.28351   87.1632
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   54.2028   9.39962   8.03112   11.6553   0.28945   85.1018
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   54.0014   9.48244   7.52575   11.6587   0.29261   100.693
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   53.9097   9.52559   7.17721   11.6601   0.29421   91.5698
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   53.7757   9.65061   6.86583   11.6604   0.29835   172.813
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   53.6141   9.85665   6.59219   11.6591   0.30497   159.461
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   53.3888   10.0900   6.50465   11.6589   0.31264   156.296
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   52.7293   10.7268   6.53757   11.6595   0.33390   142.836
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   52.0820   11.3759   6.61694   11.6595   0.35565   187.402
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   51.4292   12.0527   6.70491   11.6588   0.37844   189.682
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   50.7936   12.6586   6.70761   11.6596   0.39928   191.037
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   49.9998   13.5649   6.86203   11.6564   0.42992   155.939
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   49.3525   14.4138   6.82729   11.6505   0.45831   186.154
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   48.6886   15.1714   6.82411   11.6478   0.48437   101.850
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   47.9384   15.9791   6.87567   11.6462   0.51269   153.784
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   47.3604   16.8681   7.08742   11.6372   0.54239   136.606
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   46.2599   18.0045   7.25753   11.6362   0.58340   191.199
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   45.6595   18.4478   7.33686   11.6407   0.60096   154.465
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   75.5282   8.23114   6.53265   11.1327   0.19958   64.4245
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   75.1816   8.65307   6.46523   11.1310   0.21012   61.4257
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   73.6778   10.2432   7.22979   11.1290   0.25065   73.5757
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   73.5292   10.7187   6.90992   11.1214   0.26206   82.7365
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   73.0444   11.3548   7.01608   11.1179   0.27813   113.409
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   72.2355   12.2087   7.19512   11.1169   0.30030   100.678
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   71.3411   13.1238   7.39287   11.1164   0.32436   127.538
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   70.2458   14.2177   7.62423   11.1164   0.35354   113.634
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   69.3628   15.1067   7.64199   11.1163   0.37750   108.656
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   68.3883   15.9835   7.61118   11.1185   0.40180   56.6237
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   68.7838   15.5688   7.14691   11.1190   0.39054   61.4281
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   68.6575   15.6800   6.87960   11.1193   0.39364   73.3871
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   67.3266   17.3466   7.22055   11.1116   0.43804   70.3100
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   66.9692   17.6535   7.11605   11.1127   0.44681   62.2743
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   79.8516   12.5570   8.52597   10.9400   0.28536   42.0618
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   79.9497   12.4690   7.34851   10.9398   0.28320   79.1542
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   80.4292   12.3976   6.85403   10.9311   0.28036   118.354
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   82.2134   10.5991   6.73559   10.9314   0.23755   133.370
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   82.9420   9.85505   6.74264   10.9317   0.22009   125.272
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   81.6639   11.4160   6.51302   10.9257   0.25625   127.428
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   81.2604   12.0047   6.51582   10.9218   0.26978   127.247
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   80.4369   13.0585   6.68160   10.9169   0.29436   91.8253
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   79.6397   13.9738   6.83652   10.9144   0.31610   124.363
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   78.6518   15.0750   6.95596   10.9120   0.34256   158.595
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   77.7694   16.2369   6.91992   10.9061   0.37016   147.397
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   75.9435   18.0647   7.38177   10.9060   0.41576   111.784
<-------------------------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    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   75.9460   18.3132   7.25102   10.9008   0.42098   96.6409
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   99.5395   8.72341   5.42771   10.6240   0.16839   53.1771
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   99.4581   9.09589   5.39623   10.6186   0.17543   61.9309
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   98.5561   10.5438   5.62035   10.6085   0.20370   96.6717
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   99.3720   9.97509   6.16355   10.6040   0.19183   99.9757
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   99.7900   9.47587   6.33753   10.6054   0.18196   103.597
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   100.346   8.86456   6.35725   10.6065   0.16985   94.3859
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   100.864   8.28209   6.45827   10.6077   0.15837   89.8677
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   101.261   7.79101   6.65671   10.6094   0.14879   76.4392
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   101.347   7.74985   6.62154   10.6086   0.14792   73.4328
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   99.8823   9.62191   6.11458   10.6011   0.18451   92.4413
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   99.4141   10.1947   6.04811   10.5991   0.19581   103.113
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   99.3119   10.4682   6.01066   10.5960   0.20101   108.105
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   98.6373   11.3234   5.96470   10.5927   0.21791   106.145
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   97.9315   12.1253   6.09922   10.5909   0.23397   98.1935
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   96.6938   13.5255   6.47524   10.5879   0.26225   101.752
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   95.7964   14.5063   6.62507   10.5864   0.28229   93.9471
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   95.5418   15.0202   6.62266   10.5817   0.29231   79.2728
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   94.7769   15.9791   6.74564   10.5781   0.31179   56.8151
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   92.6703   18.0364   7.23772   10.5790   0.35538   78.0201
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   91.8973   19.0310   7.40392   10.5750   0.37596   76.1079
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   109.272   6.58271   3.85405   10.4871   0.11826   18.8736
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   110.270   6.03534   3.51055   10.4792   0.10779   16.7457
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   109.445   7.29515   3.82025   10.4716   0.13051   23.8500
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   108.175   9.23205   4.67020   10.4601   0.16559   39.1114
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   107.379   10.4538   4.89961   10.4527   0.18780   38.5785
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   104.521   13.9764   6.07248   10.4413   0.25342   38.9358
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   104.454   14.3933   6.01928   10.4353   0.26070   56.7493
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   108.628   9.92267   5.19620   10.4404   0.17685   18.3774
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   109.528   8.99619   5.00455   10.4408   0.15977   24.1546
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   109.820   8.67387   5.14587   10.4414   0.15388   18.0097
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   109.904   8.44578   5.36717   10.4438   0.14986   18.8121
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   110.568   7.80499   5.34003   10.4434   0.13811   14.3469
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   110.623   7.61743   6.15500   10.4457   0.13483   17.3729
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   120.689   8.06344   6.95604   10.2722   0.13191   36.8098
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   120.440   8.64051   6.45585   10.2669   0.14131   35.0229
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   120.184   9.15618   5.98913   10.2628   0.14975   40.0011
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   120.424   9.48376   5.66397   10.2539   0.15465   28.2126
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   120.595   9.61615   5.28360   10.2491   0.15654   37.4973
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   120.472   10.4985   5.19318   10.2372   0.17051   35.4797
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   119.294   12.4019   5.69311   10.2259   0.20180   41.9254
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   117.480   15.1157   6.29193   10.2119   0.24687   53.5600
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   141.958   6.55080   5.44086   9.97904   0.09287   21.6888
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   141.933   6.97246   4.88267   9.97353   0.09873   25.7003
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   141.737   7.61063   4.73533   9.96743   0.10769   28.1404
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   141.806   8.14233   4.52956   9.95915   0.11496   17.4402
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.3503   1.54972   3.87430   11.5063   0.04261   9.43432
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   86.2869   -1.4870   3.71738   11.1087   -0.0339   7.51604
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   102.469   -1.3689   6.84471   10.7614   -0.0269   5.95565
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   70.0512   0.24884   2.48840   11.4685   0.00668   2.21928
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.4148   -0.4148   4.14825   12.5009   -0.0170   3.75612
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   43.9337   0.36627   3.66268   12.2924   0.01386   3.06778
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   113.441   -1.1412   2.28232   10.5502   -0.0204   2.26362
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   128.555   2.04460   4.08920   10.2430   0.03228   3.57305
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   146.272   2.22844   3.71407   9.97915   0.03115   4.13792
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.547   3.95326   6.58877   9.69378   0.04853   6.44721
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.701   -4.2007   7.00122   9.51921   -0.0464   6.16114
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.446   -0.2462   0.41028   9.38205   -0.0026   0.34143
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.263   1.23718   2.06197   9.21847   0.01196   1.58944

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

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 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.02(20)         :Reference pressure volume: units are cm^3/mol
      K0:  138(17)           :Bulk modulus: units are GPa
      Kp:  4.7(3)            :dK/dP: dimensionless
     Kpp: -0.0363            :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    (    15.020):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):417
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.42
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.0198           :Reference pressure volume: units are cm^3/mol
      K0:  138.009           :Bulk modulus: units are GPa
      Kp:  4.67274           :dK/dP: dimensionless
     Kpp: -0.0363            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/thermal-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.0198           :Reference pressure volume: units are cm^3/mol
      K0:  138.009           :Bulk modulus: units are GPa
      Kp:  4.67274           :dK/dP: dimensionless
     Kpp: -0.0363            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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/fes-eosfit7c-staged/errors/thermal-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/thermal-initial.eos


EOSFIT-7.6>list

           The title on the data file is:  FeS audit combined unchanged observations
           The calculated values are from:

  THE 159 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    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   24.8461   4.75032   3.67217   13.3959   0.29565   98.2920
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   24.6076   5.00968   3.62180   13.4325   0.31761   96.2592
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   24.5184   5.16260   3.50530   13.4670   0.33269   91.7305
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   23.9582   5.94669   3.75233   13.5021   0.39293   92.3071
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   28.5101   4.61767   4.22864   13.1195   0.25600   157.441
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   28.6910   4.54018   3.84240   13.1478   0.25446   127.704
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.6828   4.73516   3.59815   13.1892   0.27060   52.1294
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.6828   4.73516   3.59815   13.1892   0.27060   52.1294
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   38.9422   2.70960   2.61544   12.6880   0.12341   44.9697
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   39.3074   2.46191   2.12380   12.7218   0.11345   43.1974
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   39.3947   2.27887   1.80862   12.7587   0.10643   44.1845
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   38.9645   2.96460   2.17857   12.7799   0.14058   75.8465
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   38.8055   2.99781   2.08297   12.8116   0.14407   41.9901
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   38.8852   3.03240   2.01301   12.8287   0.14681   65.0236
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   39.0788   3.11979   1.91445   12.8570   0.15294   40.9402
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   39.5661   3.08957   1.72949   12.8887   0.15340   38.7564
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   43.0902   2.07786   1.94265   12.5464   0.08881   20.9576
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   42.9257   2.07368   1.77177   12.5838   0.09001   22.1671
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   43.0261   1.96474   1.57330   12.6080   0.08605   20.5515
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   42.0971   2.80383   2.02706   12.6534   0.12606   53.5995
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   42.6318   2.22721   1.45684   12.7012   0.10159   31.5761
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   42.2541   2.65311   1.61696   12.7350   0.12319   41.8701
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   41.7451   3.19397   1.83393   12.7663   0.15099   41.7325
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   41.9477   3.05453   1.65791   12.7966   0.14602   37.2114
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   41.6067   3.46111   1.81248   12.8160   0.16743   38.6508
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   41.7483   3.45024   1.70669   12.8475   0.16907   32.5261
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   40.7310   4.50820   2.12411   12.8799   0.22630   48.5158
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   41.2327   4.10159   1.83566   12.9141   0.20794   42.1965
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.3051   0.87921   0.84866   12.1854   0.03210   8.41574
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.2825   0.99155   0.91742   12.1937   0.03636   16.5850
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.3803   0.91667   0.78321   12.2161   0.03391   16.9772
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   53.4611   0.76738   0.60366   12.2450   0.02870   16.4504
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.0004   1.14034   0.85921   12.2632   0.04308   21.0087
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.0131   1.15564   0.80297   12.2921   0.04419   17.9045
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   52.7815   1.43998   0.92830   12.3205   0.05584   16.7850
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   52.5837   1.63649   1.00423   12.3421   0.06413   13.9673
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   52.5936   1.62743   0.95912   12.3607   0.06426   13.3873
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.3303   1.91270   1.07745   12.3817   0.07636   19.7126
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   52.5287   1.70145   0.92350   12.4011   0.06835   16.9740
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   52.5917   1.64416   0.85101   12.4264   0.06671   16.0620
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.2261   2.06310   1.00935   12.4564   0.08505   19.6194
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   51.7739   2.45040   1.14848   12.4852   0.10255   20.8358
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.5458   0.45228   0.40181   12.0727   0.01572   5.08773
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   57.5432   0.51315   0.41092   12.1011   0.01805   5.31688
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.2807   -0.1955   0.14985   12.1141   -0.0069   2.13773
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.3807   -0.2542   0.18529   12.1295   -0.0090   3.23647
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   58.8615   -0.6253   0.41819   12.1569   -0.0223   7.79678
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.2256   -0.9179   0.58333   12.1744   -0.0329   11.5365
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.2148   -0.6744   0.40822   12.1862   -0.0244   9.24854
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.3689   0.29730   0.17071   12.2049   0.01090   4.29000
<-------------------------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    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   58.6332   0.16701   0.09120   12.2234   0.00616   1.81332
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   58.9569   -0.1390   0.07235   12.2465   -0.0052   1.82928
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.1481   -0.2139   0.10757   12.2600   -0.0080   2.10788
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   59.8566   -0.7354   0.34831   12.2861   -0.0277   6.89369
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   59.7679   -0.4788   0.21866   12.3010   -0.0182   3.60597
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.0538   -0.6700   0.29397   12.3218   -0.0256   3.20859
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.1228   1.64815   1.46424   11.8806   0.05333   16.3953
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.1097   1.49272   1.27539   11.8962   0.04856   14.2780
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.5443   0.93949   0.74562   11.9206   0.03076   10.5867
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   62.9300   0.50530   0.38073   11.9377   0.01662   5.17189
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.3535   0.07277   0.05177   11.9563   0.00241   1.39369
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   63.8298   -0.3590   0.24013   11.9760   -0.0119   6.23723
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.0040   -0.5252   0.33858   11.9890   -0.0175   8.75947
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   63.9856   -0.5295   0.32272   12.0113   -0.0178   7.62603
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   63.9001   -0.4423   0.25725   12.0301   -0.0150   7.91154
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   63.8095   -0.3275   0.18218   12.0484   -0.0112   5.61892
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   63.8161   -0.3639   0.19283   12.0715   -0.0126   6.01670
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   63.6658   -0.1011   0.05114   12.0898   -0.0035   1.27851
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   63.9815   -0.2152   0.10192   12.1164   -0.0076   3.08028
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.1211   -0.2611   0.11746   12.1415   -0.0093   1.95418
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.0952   -0.1778   0.07649   12.1652   -0.0064   1.91690
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   63.9206   0.30788   0.12936   12.1685   0.01112   2.80183
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.5467   0.71770   0.28930   12.1933   0.02628   8.61360
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.1898   0.91754   0.36491   12.2078   0.03385   8.70019
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   83.9783   -0.2190   0.17378   11.3379   -0.0056   1.79840
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.1882   -0.3536   0.26418   11.3501   -0.0090   2.64210
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.2467   0.67432   0.47594   11.3622   0.01743   5.11517
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.0529   0.19496   0.12568   11.3784   0.00506   1.59761
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.0479   0.35133   0.21708   11.3869   0.00916   3.73545
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   83.8003   0.64394   0.37950   11.4002   0.01691   5.66979
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.4679   0.99699   0.56162   11.4144   0.02640   10.3787
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.0159   1.44762   0.77629   11.4313   0.03871   12.4406
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   82.9352   1.53424   0.77612   11.4524   0.04142   11.9210
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   82.8441   1.52767   0.72746   11.4786   0.04171   5.87725
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   83.7972   0.55537   0.25495   11.4943   0.01518   2.38743
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.3912   -0.0537   0.02356   11.5144   -0.0015   0.27469
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   83.9466   0.72662   0.30246   11.5294   0.02017   3.23816
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.1511   0.47157   0.19009   11.5464   0.01317   1.83546
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   89.7915   2.61708   1.77694   11.1627   0.06270   9.24174
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.4805   0.93813   0.55288   11.2003   0.02265   6.33030
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   92.7548   0.07193   0.03977   11.2097   0.00174   0.73313
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   92.8589   -0.0464   0.02950   11.1700   -0.0011   0.61734
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   92.7896   0.00745   0.00510   11.1516   0.00018   0.09988
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   93.5856   -0.5057   0.28853   11.1940   -0.0121   6.01110
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   93.8216   -0.5564   0.30202   11.2049   -0.0134   6.30069
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   93.7994   -0.3040   0.15556   11.2186   -0.0074   2.29338
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   93.6444   -0.0309   0.01510   11.2312  -0.00075   0.29566
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   93.5396   0.18714   0.08635   11.2499   0.00460   2.12904
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   93.9402   0.06609   0.02817   11.2746   0.00164   0.65317
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   92.8427   1.16552   0.47627   11.2925   0.02932   7.88381
<-------------------------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    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   93.4052   0.85396   0.33812   11.3002   0.02152   4.94007
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.352   -2.0895   1.30008   10.8349   -0.0424   13.4002
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   110.828   -2.2739   1.34900   10.8403   -0.0463   16.3271
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.283   -2.1831   1.16368   10.8570   -0.0447   21.2360
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.265   -0.9180   0.56720   10.8144   -0.0186   9.67858
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   109.808   -0.5419   0.36244   10.7983   -0.0109   6.20826
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   109.648   -0.4374   0.31371   10.7851   -0.0088   4.86450
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.373   -0.2264   0.17658   10.7705   -0.0045   2.55803
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   108.978   0.07359   0.06287   10.7567   0.00146   0.74864
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.064   0.03275   0.02798   10.7558   0.00065   0.32052
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.455   -0.9513   0.60452   10.8047   -0.0192   9.60010
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   110.784   -1.1752   0.69722   10.8187   -0.0238   12.5302
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.080   -1.3000   0.74644   10.8233   -0.0264   14.1761
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   111.523   -1.5625   0.82305   10.8425   -0.0319   15.5464
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.458   -1.4013   0.70489   10.8537   -0.0288   12.0806
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   110.944   -0.7243   0.34673   10.8652   -0.0150   5.81946
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   110.768   -0.4658   0.21271   10.8784   -0.0097   3.23226
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.074   -0.5120   0.22573   10.8847   -0.0107   2.90258
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.031   -0.2755   0.11630   10.8957   -0.0058   1.05572
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   109.813   0.89323   0.35844   10.9154   0.01905   4.18240
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   109.604   1.32461   0.51533   10.9225   0.02840   5.74888
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   120.762   -4.9072   2.87305   10.6981   -0.0928   14.8049
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   121.836   -5.5302   3.21670   10.6909   -0.1040   16.1490
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.367   -5.6265   2.94644   10.7087   -0.1065   19.4706
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   121.580   -4.1728   2.11087   10.7050   -0.0794   18.7479
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   121.903   -4.0706   1.90788   10.7185   -0.0779   16.0068
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.255   -1.7573   0.76349   10.7288   -0.0341   5.24336
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   120.827   -1.9797   0.82793   10.7345   -0.0385   8.38255
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   121.553   -3.0023   1.57220   10.6739   -0.0566   5.88239
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   121.653   -3.1290   1.74066   10.6592   -0.0586   8.85747
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.149   -2.6549   1.57504   10.6447   -0.0495   5.79183
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.439   -2.0883   1.32711   10.6325   -0.0388   4.87159
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.306   -1.9335   1.32286   10.6173   -0.0357   3.70962
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   118.779   -0.5392   0.43565   10.5905   -0.0099   1.27513
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.258   0.49373   0.42592   10.3957   0.00833   2.32568
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.272   -0.1914   0.14303   10.4115   -0.0032   0.80457
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.363   -1.0220   0.66853   10.4300   -0.0174   4.65490
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   131.633   -1.7251   1.03026   10.4380   -0.0294   5.37136
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   132.836   -2.6253   1.44247   10.4506   -0.0449   10.7568
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.147   -3.1764   1.57123   10.4622   -0.0545   11.3413
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.089   -2.3938   1.09887   10.4690   -0.0413   8.58600
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   133.879   -1.2835   0.53426   10.4812   -0.0224   4.85510
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   149.771   -1.2625   1.04860   10.0903   -0.0184   4.30325
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.323   -2.4168   1.69246   10.1077   -0.0354   9.22105
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   152.393   -3.0453   1.89478   10.1199   -0.0448   11.7054
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   153.810   -3.8621   2.14845   10.1311   -0.0569   8.63896
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.3503   1.54972   3.87430   11.5063   0.04261   9.43432
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   86.2869   -1.4870   3.71738   11.1087   -0.0339   7.51604
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   102.469   -1.3689   6.84471   10.7614   -0.0269   5.95565
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   70.0512   0.24884   2.48840   11.4685   0.00668   2.21928
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.4148   -0.4148   4.14825   12.5009   -0.0170   3.75612
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   43.9337   0.36627   3.66268   12.2924   0.01386   3.06778
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   113.441   -1.1412   2.28232   10.5502   -0.0204   2.26362
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   128.555   2.04460   4.08920   10.2430   0.03228   3.57305
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   146.272   2.22844   3.71407   9.97915   0.03115   4.13792
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.547   3.95326   6.58877   9.69378   0.04853   6.44721
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.701   -4.2007   7.00122   9.51921   -0.0464   6.16114
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.446   -0.2462   0.41028   9.38205   -0.0026   0.34143
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.263   1.23718   2.06197   9.21847   0.01196   1.58944

EOSFIT-7.6>fit
     159 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.0198           :Reference pressure volume: units are cm^3/mol
      K0:  138.009           :Bulk modulus: units are GPa
      Kp:  4.67274           :dK/dP: dimensionless
     Kpp: -0.0363            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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)?n

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

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P), sigma(T), sigma(V),

*****WARNING:     T  has some esds=0: This may make weights and LS results invalid





   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.01981  [NOT REFINED]
 K0      0       138.00906  [NOT REFINED]
 Kp      0         4.67274  [NOT REFINED]
 Kpp     0        -0.03633  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.52015          0.10015          0.05195           1.93
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.86 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.01981  [NOT REFINED]
 K0      0       138.00906  [NOT REFINED]
 Kp      0         4.67274  [NOT REFINED]
 Kpp     0        -0.03633  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.52046          0.00031          0.05190           0.01
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.78 (AND ESD'S RESCALED BY W-CHI^2)


***********************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        15.01981  [NOT REFINED]
 K0      0       138.00906  [NOT REFINED]
 Kp      0         4.67274  [NOT REFINED]
 Kpp     0        -0.03633  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.52046          0.00031          0.05190           0.01
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.78 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 159 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    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   25.2137   4.38275   3.38803   13.4174   0.27410   91.1262   0.3092701
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   25.0021   4.61514   3.33657   13.4560   0.29413   89.1434   0.2877142
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   24.9399   4.74116   3.21915   13.4925   0.30725   84.7174   0.2678310
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   24.4136   5.49130   3.46498   13.5299   0.36507   85.7615   0.2451643
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   28.8154   4.31233   3.94902   13.1355   0.23997   147.582   0.3645137
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   29.0229   4.20824   3.56148   13.1654   0.23682   118.852   0.3389259
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   29.0549   4.36309   3.31542   13.2093   0.25048   48.2542   0.3033765
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   29.0549   4.36309   3.31542   13.2093   0.25048   48.2542   0.3033765
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   39.2253   2.42658   2.34226   12.7005   0.11086   40.3965   0.3818176
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   39.6267   2.14259   1.84834   12.7362   0.09907   37.7229   0.3454899
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   39.7440   1.92965   1.53147   12.7746   0.09046   37.5552   0.3183368
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   39.3440   2.58510   1.89969   12.7974   0.12309   66.4085   0.2934654
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   39.2085   2.59482   1.80296   12.8305   0.12525   36.5033   0.2752942
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   39.3082   2.60937   1.73219   12.8486   0.12691   56.2101   0.2611549
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   39.5386   2.66001   1.63231   12.8789   0.13105   35.0803   0.2368981
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   40.0726   2.58307   1.44597   12.9131   0.12896   32.5823   0.2100962
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   43.3809   1.78717   1.67088   12.5586   0.07662   18.0802   0.3710074
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   43.2463   1.75308   1.49785   12.5974   0.07635   18.8025   0.3419153
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   43.3700   1.62093   1.29799   12.6228   0.07124   17.0153   0.3207542
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   42.4815   2.41948   1.74919   12.6703   0.10922   46.4367   0.2882101
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   43.0593   1.79972   1.17721   12.7203   0.08245   25.6293   0.2564625
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   42.7153   2.19190   1.33587   12.7559   0.10226   34.7580   0.2349864
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   42.2368   2.70226   1.55159   12.7889   0.12841   35.4905   0.2173904
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   42.4695   2.53271   1.37468   12.8209   0.12174   31.0238   0.2014694
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   42.1489   2.91890   1.52854   12.8414   0.14201   32.7832   0.1916535
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   42.3240   2.87448   1.42188   12.8749   0.14172   27.2645   0.1766061
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   41.3377   3.90150   1.83825   12.9091   0.19711   42.2597   0.1645119
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   41.8728   3.46151   1.54919   12.9453   0.17671   35.8577   0.1522478
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.5804   0.60397   0.58298   12.1954   0.02211   5.79584   0.3818285
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.5709   0.70313   0.65057   12.2042   0.02585   11.7921   0.3691187
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.6951   0.60191   0.51428   12.2277   0.02233   11.1796   0.3430939
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   53.8056   0.42287   0.33265   12.2579   0.01586   9.09336   0.3160322
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.3617   0.77898   0.58693   12.2767   0.02953   14.3997   0.3018707
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.4077   0.76102   0.52878   12.3071   0.02921   11.8332   0.2756940
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   53.2096   1.01188   0.65232   12.3370   0.03940   11.8420   0.2520033
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   53.0354   1.18488   0.72710   12.3596   0.04662   10.1542   0.2366575
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   53.0653   1.15576   0.68114   12.3791   0.04583   9.54864   0.2246473
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.8256   1.41742   0.79846   12.4012   0.05685   14.6757   0.2118706
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   53.0440   1.18618   0.64383   12.4216   0.04788   11.8900   0.2014241
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   53.1337   1.10209   0.57044   12.4481   0.04494   10.8211   0.1885177
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.8020   1.48722   0.72760   12.4798   0.06164   14.2191   0.1738577
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   52.3769   1.84734   0.86583   12.5100   0.07775   15.7974   0.1631373
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.8451   0.15302   0.13594   12.0831   0.00533   1.72616   0.3555216
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   57.8787   0.17758   0.14220   12.1129   0.00627   1.84570   0.3212951
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.6324   -0.5472   0.41940   12.1265   -0.0193   6.00300   0.3070766
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.7522   -0.6258   0.45610   12.1428   -0.0222   7.99174   0.2909876
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.2694   -1.0331   0.69095   12.1716   -0.0370   12.9278   0.2635926
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.6565   -1.3489   0.85719   12.1900   -0.0486   17.0173   0.2477583
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.6691   -1.1287   0.68322   12.2028   -0.0409   15.5393   0.2331082
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.8505   -0.1842   0.10579   12.2226   -0.0068   2.66957   0.2176106
<-------------------------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    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   59.1413   -0.3411   0.18630   12.2422   -0.0126   3.72033   0.2032239
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.4916   -0.6737   0.35075   12.2665   -0.0252   8.91297   0.1902744
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.7028   -0.7686   0.38663   12.2809   -0.0289   7.61321   0.1810383
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.4478   -1.3266   0.62836   12.3086   -0.0501   12.5017   0.1658001
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   60.3827   -1.0936   0.49945   12.3245   -0.0417   8.28081   0.1568466
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.6953   -1.3115   0.57544   12.3466   -0.0504   6.31657   0.1469923
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.4195   1.35139   1.20059   11.8901   0.04384   13.4776   0.3555170
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.4196   1.18279   1.01059   11.9061   0.03858   11.3438   0.3426036
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.8804   0.60342   0.47891   11.9315   0.01982   6.81891   0.3187084
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.2857   0.14962   0.11273   11.9494   0.00493   1.53548   0.3015887
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.7322   -0.3059   0.21761   11.9689   -0.0101   5.87361   0.2836108
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.2347   -0.7640   0.51094   11.9895   -0.0255   13.3137   0.2639128
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.4254   -0.9467   0.61028   12.0032   -0.0317   15.8431   0.2524271
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.4337   -0.9776   0.59582   12.0265   -0.0330   14.1318   0.2352375
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.3716   -0.9138   0.53151   12.0463   -0.0311   16.4105   0.2215091
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.3044   -0.8224   0.45753   12.0655   -0.0283   14.1699   0.2086795
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.3378   -0.8856   0.46928   12.0896   -0.0307   14.7041   0.1951595
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   64.2144   -0.6497   0.32866   12.1091   -0.0228   8.25668   0.1826738
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.5701   -0.8038   0.38073   12.1373   -0.0285   11.5603   0.1660012
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.7432   -0.8833   0.39730   12.1638   -0.0316   6.64401   0.1532851
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.7476   -0.8301   0.35720   12.1889   -0.0300   9.00264   0.1433918
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.5899   -0.3614   0.15186   12.1927   -0.0131   3.30791   0.1380976
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   64.2465   0.01787   0.00720   12.2189   0.00066   0.21629   0.1294157
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.8999   0.20737   0.08247   12.2339   0.00770   1.97840   0.1265942
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.3025   -0.5432   0.43112   11.3462   -0.0139   4.47261   0.3187775
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.5353   -0.7007   0.52352   11.3590   -0.0180   5.24880   0.2987274
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.6173   0.30367   0.21434   11.3717   0.00787   2.31011   0.2803938
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.4628   -0.2149   0.13851   11.3890   -0.0056   1.76562   0.2520522
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.4776   -0.0784   0.04841   11.3981   -0.0020   0.83451   0.2394371
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.2533   0.19090   0.11250   11.4121   0.00503   1.68658   0.2250964
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.9444   0.52049   0.29320   11.4269   0.01383   5.43606   0.2121771
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.5193   0.94422   0.50634   11.4446   0.02533   8.14284   0.1982007
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.4720   0.99744   0.50458   11.4667   0.02703   7.77877   0.1824572
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.4177   0.95407   0.45432   11.4942   0.02615   3.68472   0.1657031
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.3936   -0.0411   0.01885   11.5106   -0.0011   0.17730   0.1572636
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   85.0174   -0.6799   0.29831   11.5317   -0.0188   3.49596   0.1471940
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.6100   0.06328   0.02634   11.5479   0.00176   0.28319   0.1354335
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.8378   -0.2151   0.08672   11.5656   -0.0060   0.84137   0.1284856
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.1750   2.23361   1.51658   11.1717   0.05365   7.90758   0.2639183
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.9291   0.48952   0.28849   11.2111   0.01185   3.31322   0.2247310
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.2359   -0.4091   0.22617   11.2213   -0.0099   4.18058   0.2069166
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.2704   -0.4579   0.29096   11.1798   -0.0109   6.11076   0.2483383
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.1681   -0.3711   0.25387   11.1605   -0.0088   4.98090   0.2715357
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   94.0496   -0.9697   0.55323   11.2052   -0.0232   11.5598   0.2160120
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.3120   -1.0468   0.56819   11.2167   -0.0252   11.8902   0.2018439
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.3231   -0.8277   0.42350   11.2313   -0.0201   6.26462   0.1854703
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.1948   -0.5813   0.28437   11.2447   -0.0142   5.58749   0.1740672
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   94.1268   -0.4000   0.18458   11.2644   -0.0099   4.56892   0.1596790
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.5806   -0.5743   0.24477   11.2906   -0.0143   5.69891   0.1413167
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.5139   0.49429   0.20198   11.3093   0.01249   3.35742   0.1320635
<-------------------------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    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   94.0996   0.15961   0.06320   11.3177   0.00404   0.92715   0.1254590
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.764   -2.5011   1.55621   10.8433   -0.0509   16.0784   0.2409808
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.262   -2.7083   1.60673   10.8493   -0.0552   19.4958   0.2269945
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.773   -2.6734   1.42505   10.8672   -0.0550   26.0797   0.1968606
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.680   -1.3329   0.82361   10.8228   -0.0270   14.0882   0.2397737
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.187   -0.9210   0.61599   10.8060   -0.0186   10.5759   0.2644795
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   109.998   -0.7872   0.56455   10.7921   -0.0158   8.77243   0.2868870
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.690   -0.5438   0.42407   10.7769   -0.0108   6.15399   0.3144936
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.263   -0.2117   0.18086   10.7624   -0.0042   2.15822   0.3448731
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.350   -0.2525   0.21571   10.7615   -0.0050   2.48608   0.3447991
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.857   -1.3530   0.85981   10.8129   -0.0273   13.6873   0.2483377
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.219   -1.6097   0.95496   10.8276   -0.0327   17.2058   0.2275535
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.531   -1.7508   1.00526   10.8326   -0.0356   19.1431   0.2179722
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.020   -2.0593   1.08475   10.8528   -0.0422   20.5472   0.1936380
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.981   -1.9247   0.96815   10.8645   -0.0397   16.6418   0.1812305
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   111.497   -1.2778   0.61175   10.8767   -0.0265   10.2998   0.1685537
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.352   -1.0494   0.47925   10.8906   -0.0220   7.30686   0.1569577
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.681   -1.1187   0.49326   10.8974   -0.0235   6.36431   0.1485405
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.668   -0.9123   0.38514   10.9092   -0.0193   3.50863   0.1381634
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.488   0.21893   0.08785   10.9297   0.00469   1.02885   0.1279519
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.302   0.62678   0.24384   10.9375   0.01349   2.73119   0.1216486
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.198   -5.3428   3.12807   10.7066   -0.1012   16.1581   0.2186116
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.274   -5.9684   3.47164   10.6995   -0.1125   17.4711   0.2163986
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.861   -6.1206   3.20516   10.7184   -0.1162   21.2376   0.1893106
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.094   -4.6871   2.37107   10.7151   -0.0894   21.1174   0.1815160
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.464   -4.6312   2.17062   10.7295   -0.0889   18.2659   0.1620117
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.866   -2.3687   1.02914   10.7409   -0.0462   7.09059   0.1435259
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.464   -2.6175   1.09463   10.7471   -0.0511   11.1203   0.1363862
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.047   -3.4968   1.83116   10.6834   -0.0661   6.86953   0.1831190
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.115   -3.5905   1.99736   10.6680   -0.0674   10.1891   0.2038908
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.578   -3.0837   1.82943   10.6529   -0.0576   6.74323   0.2175209
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.835   -2.4847   1.57900   10.6400   -0.0463   5.80846   0.2380564
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.670   -2.2973   1.57175   10.6241   -0.0425   4.41647   0.2535289
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.079   -0.8389   0.67782   10.5960   -0.0154   1.98697   0.3094193
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.531   0.22108   0.19072   10.4003   0.00374   1.04322   0.3447260
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.596   -0.5150   0.38475   10.4170   -0.0087   2.16812   0.2965187
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.741   -1.4002   0.91587   10.4365   -0.0239   6.38918   0.2551113
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.052   -2.1450   1.28107   10.4452   -0.0367   6.69306   0.2248464
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   133.298   -3.0873   1.69631   10.4586   -0.0529   12.6799   0.2033648
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.668   -3.6970   1.82877   10.4713   -0.0636   13.2342   0.1749378
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.656   -2.9608   1.35917   10.4790   -0.0513   10.6496   0.1568137
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.513   -1.9171   0.79799   10.4923   -0.0335   7.27365   0.1351667
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.046   -1.5378   1.27728   10.0944   -0.0225   5.24955   0.3284070
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.661   -2.7554   1.92954   10.1127   -0.0405   10.5300   0.2752749
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   152.782   -3.4351   2.13730   10.1257   -0.0506   13.2278   0.2389665
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.255   -4.3065   2.39572   10.1377   -0.0636   9.65313   0.2009857
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.3503   1.54972   3.87430   11.5063   0.04261   9.43432   5.3634276
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   86.2869   -1.4870   3.71738   11.1087   -0.0339   7.51604   5.0097146
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   102.469   -1.3689   6.84471   10.7614   -0.0269   5.95565   10.711367
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   70.0512   0.24884   2.48840   11.4685   0.00668   2.21928   44.391552
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.4148   -0.4148   4.14825   12.5009   -0.0170   3.75612   44.930218
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   43.9337   0.36627   3.66268   12.2924   0.01386   3.06778   41.409451
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   113.441   -1.1412   2.28232   10.5502   -0.0204   2.26362   1.9783291
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   128.555   2.04460   4.08920   10.2430   0.03228   3.57305   1.7500222
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   146.272   2.22844   3.71407   9.97915   0.03115   4.13792   1.5510005
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.547   3.95326   6.58877   9.69378   0.04853   6.44721   1.3772327
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.701   -4.2007   7.00122   9.51921   -0.0464   6.16114   1.1996149
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.446   -0.2462   0.41028   9.38205   -0.0026   0.34143   1.1384597
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.263   1.23718   2.06197   9.21847   0.01196   1.58944   1.0417684

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 159 DATA:
      CHI^2 (WEIGHTED)=   1.7804
      MAXIMUM DELTA-PRESSURE=-6.121


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00269

*****WARNING:     T  has some esds=0: This may make weights and LS results invalid


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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.0198           :Reference pressure volume: units are cm^3/mol
      K0:  138.009           :Bulk modulus: units are GPa
      Kp:  4.67274           :dK/dP: dimensionless
     Kpp: -0.0363            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.52(5)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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/fes-eosfit7c-staged/errors/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/errors/fitted.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>