***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time:  3-OCT-2026 13:28                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

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

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged-q-compromise/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-q-compromise/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-q-compromise/errors/cold-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged-q-compromise/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 13:28
 
   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-q-compromise/errors/cold-fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:28
 
   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-q-compromise/errors/cold-fitted.eos


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged-q-compromise/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 13:28
 
   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>?y

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

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.42

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:28
 
   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
           with q-compromise
 
   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
 
  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-q-compromise/errors/thermal-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:28
 
   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
           with q-compromise
 
   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
 
  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-q-compromise/errors/thermal-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged-q-compromise/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   24.9381   4.65834   3.60107   13.4028   0.28875   95.9971
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   24.6960   4.92131   3.55792   13.4394   0.31070   94.1666
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   24.6038   5.07727   3.44736   13.4739   0.32580   89.8297
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   24.0368   5.86810   3.70274   13.5090   0.38605   90.6886
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   28.6251   4.50264   4.12329   13.1267   0.24872   152.963
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   28.8059   4.42529   3.74517   13.1551   0.24710   124.010
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.7953   4.62264   3.51265   13.1966   0.26315   50.6943
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.7953   4.62264   3.51265   13.1966   0.26315   50.6943
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   39.1091   2.54270   2.45434   12.6959   0.11544   42.0670
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   39.4767   2.29266   1.97780   12.7300   0.10530   40.0956
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   39.5642   2.10944   1.67416   12.7669   0.09818   40.7610
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   39.1309   2.79819   2.05628   12.7882   0.13223   71.3423
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   38.9701   2.83321   1.96860   12.8200   0.13568   39.5441
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   39.0492   2.86841   1.90415   12.8372   0.13837   61.2868
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   39.2415   2.95704   1.81458   12.8655   0.14443   38.6615
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   39.7280   2.92762   1.63884   12.8973   0.14482   36.5875
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   43.2772   1.89085   1.76781   12.5546   0.08057   19.0136
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   43.1127   1.88665   1.61197   12.5921   0.08163   20.1049
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   43.2138   1.77708   1.42303   12.6164   0.07758   18.5291
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   42.2795   2.62148   1.89523   12.6620   0.11747   49.9462
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   42.8152   2.04374   1.33683   12.7099   0.09290   28.8750
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   42.4337   2.47345   1.50746   12.7437   0.11444   38.8967
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   41.9200   3.01904   1.73349   12.7751   0.14221   39.3048
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   42.1214   2.88077   1.56360   12.8055   0.13720   34.9647
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   41.7769   3.29087   1.72333   12.8248   0.15860   36.6129
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   41.9163   3.28219   1.62356   12.8563   0.16023   30.8241
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   40.8904   4.34884   2.04902   12.8888   0.21745   46.6192
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   41.3915   3.94278   1.76458   12.9229   0.19911   40.4029
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.5384   0.64593   0.62349   12.1940   0.02352   6.16611
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.5169   0.75717   0.70057   12.2024   0.02769   12.6313
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.6170   0.68001   0.58101   12.2249   0.02508   12.5576
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   53.6994   0.52905   0.41618   12.2540   0.01972   11.3070
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.2369   0.90380   0.68098   12.2722   0.03405   16.6030
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.2499   0.91880   0.63841   12.3013   0.03503   14.1923
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   53.0168   1.20470   0.77662   12.3298   0.04657   13.9992
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   52.8174   1.40282   0.86084   12.3514   0.05480   11.9353
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   52.8266   1.39444   0.82180   12.3700   0.05488   11.4341
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.5609   1.68209   0.94755   12.3911   0.06694   17.2802
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   52.7593   1.47085   0.79833   12.4106   0.05890   14.6250
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   52.8210   1.41479   0.73230   12.4359   0.05721   13.7752
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.4513   1.83794   0.89919   12.4660   0.07551   17.4190
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   51.9946   2.22970   1.04504   12.4947   0.09299   18.8939
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.8005   0.19758   0.17553   12.0816   0.00685   2.21697
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   57.8003   0.25599   0.20498   12.1102   0.00898   2.64482
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.5421   -0.4569   0.35016   12.1233   -0.0160   4.98259
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.6432   -0.5167   0.37660   12.1388   -0.0182   6.55868
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.1269   -0.8906   0.59564   12.1662   -0.0317   11.0727
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.4927   -1.1850   0.75305   12.1838   -0.0424   14.8498
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.4815   -0.9411   0.56967   12.1957   -0.0339   12.8671
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.6308   0.03545   0.02036   12.2145   0.00130   0.51049
<-------------------------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   58.8954   -0.0952   0.05200   12.2331   -0.0035   1.03065
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.2196   -0.4017   0.20911   12.2562   -0.0149   5.27232
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.4107   -0.4765   0.23970   12.2698   -0.0177   4.68202
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.1208   -0.9996   0.47345   12.2959   -0.0375   9.34120
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   60.0301   -0.7410   0.33842   12.3108   -0.0280   5.56279
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.3157   -0.9319   0.40886   12.3317   -0.0355   4.44802
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.3978   1.37312   1.21990   11.8896   0.04432   13.6257
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.3859   1.21646   1.03936   11.9053   0.03948   11.6062
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.8246   0.65922   0.52319   11.9298   0.02153   7.40930
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.2132   0.22213   0.16736   11.9471   0.00729   2.26745
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.6396   -0.2133   0.15178   11.9658   -0.0070   4.07335
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.1189   -0.6481   0.43344   11.9855   -0.0215   11.2263
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.2941   -0.8153   0.52560   11.9986   -0.0271   13.5595
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.2757   -0.8196   0.49950   12.0209   -0.0275   11.7697
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.1895   -0.7317   0.42559   12.0399   -0.0248   13.0522
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.0980   -0.6160   0.34267   12.0582   -0.0210   10.5385
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.1038   -0.6516   0.34529   12.0814   -0.0224   10.7407
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   63.9517   -0.3870   0.19577   12.0997   -0.0135   4.88088
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.2670   -0.5007   0.23716   12.1264   -0.0176   7.14367
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.4054   -0.5454   0.24534   12.1515   -0.0193   4.06859
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.3774   -0.4599   0.19791   12.1753   -0.0165   4.94514
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.2007   0.02780   0.01168   12.1786   0.00100   0.25172
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.8225   0.44189   0.17812   12.2034   0.01613   5.28587
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.4629   0.64442   0.25629   12.2179   0.02370   6.09109
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.3514   -0.5921   0.46990   11.3473   -0.0150   4.85310
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.5651   -0.7305   0.54577   11.3597   -0.0186   5.44674
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.6219   0.29913   0.21113   11.3719   0.00772   2.26476
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.4346   -0.1867   0.12033   11.3883   -0.0048   1.52595
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.4306   -0.0313   0.01935   11.3968  -0.00081   0.33170
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.1827   0.26148   0.15410   11.4103   0.00685   2.29695
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.8495   0.61544   0.34669   11.4245   0.01626   6.39151
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.3957   1.06781   0.57261   11.4415   0.02848   9.15468
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.3146   1.15484   0.58420   11.4627   0.03110   8.95143
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.2226   1.14923   0.54725   11.4890   0.03129   4.41006
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.1796   0.17297   0.07940   11.5048   0.00471   0.74146
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.7755   -0.4380   0.19218   11.5250   -0.0120   2.23682
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.3274   0.34588   0.14397   11.5400   0.00958   1.53765
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.5318   0.09092   0.03665   11.5570   0.00253   0.35303
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.1961   2.21252   1.50226   11.1725   0.05290   7.79681
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.8969   0.52176   0.30750   11.2104   0.01257   3.51340
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.1781   -0.3513   0.19424   11.2199   -0.0085   3.57145
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.2790   -0.4665   0.29643   11.1800   -0.0110   6.19643
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.2064   -0.4094   0.28008   11.1614   -0.0096   5.47053
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   94.0119   -0.9320   0.53173   11.2042   -0.0222   11.0528
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.2499   -0.9847   0.53448   11.2151   -0.0236   11.1264
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.2283   -0.7329   0.37501   11.2289   -0.0177   5.51643
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.0728   -0.4593   0.22470   11.2416   -0.0112   4.38985
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   93.9674   -0.2407   0.11105   11.2604   -0.0059   2.73173
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.3689   -0.3626   0.15453   11.2852   -0.0090   3.57535
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.2653   0.74287   0.30356   11.3032   0.01865   5.01331
<-------------------------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   93.8296   0.42953   0.17007   11.3110   0.01080   2.47847
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.846   -2.5826   1.60688   10.8448   -0.0523   16.5314
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.325   -2.7712   1.64402   10.8503   -0.0563   19.8614
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.786   -2.6863   1.43191   10.8672   -0.0550   26.0815
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.758   -1.4110   0.87188   10.8243   -0.0285   14.8506
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.295   -1.0289   0.68811   10.8081   -0.0207   11.7671
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   110.130   -0.9193   0.65929   10.7947   -0.0184   10.2060
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.847   -0.7012   0.54678   10.7800   -0.0139   7.90516
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.444   -0.3922   0.33506   10.7659   -0.0078   3.98377
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.530   -0.4333   0.37023   10.7650   -0.0086   4.25204
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.948   -1.4437   0.91744   10.8146   -0.0290   14.5435
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.281   -1.6723   0.99213   10.8287   -0.0338   17.7984
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.580   -1.7997   1.03336   10.8334   -0.0364   19.5903
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.028   -2.0670   1.08883   10.8527   -0.0421   20.5263
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.964   -1.9068   0.95916   10.8640   -0.0391   16.4069
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   111.448   -1.2285   0.58815   10.8756   -0.0254   9.85168
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.273   -0.9698   0.44293   10.8889   -0.0202   6.71747
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.580   -1.0176   0.44866   10.8952   -0.0212   5.75731
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.537   -0.7809   0.32967   10.9063   -0.0164   2.98659
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.313   0.39355   0.15792   10.9260   0.00838   1.83870
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.102   0.82632   0.32147   10.9333   0.01768   3.57891
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.299   -5.4446   3.18773   10.7081   -0.1027   16.3979
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.378   -6.0722   3.53199   10.7009   -0.1139   17.7007
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.916   -6.1755   3.23391   10.7189   -0.1167   21.3321
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.127   -4.7198   2.38760   10.7153   -0.0896   21.1672
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.454   -4.6211   2.16588   10.7288   -0.0883   18.1378
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.800   -2.3021   1.00021   10.7393   -0.0446   6.85615
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.374   -2.5272   1.05688   10.7451   -0.0491   10.6806
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.098   -3.5480   1.85796   10.6840   -0.0668   6.93929
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.197   -3.6725   2.04303   10.6693   -0.0686   10.3780
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.687   -3.1932   1.89438   10.6547   -0.0594   6.95441
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.970   -2.6198   1.66485   10.6423   -0.0486   6.10080
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.832   -2.4594   1.68270   10.6269   -0.0453   4.71071
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.286   -1.0457   0.84497   10.5997   -0.0192   2.46878
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.792   -0.0397   0.03428   10.4047  -0.00067   0.18682
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.824   -0.7430   0.55515   10.4208   -0.0126   3.11899
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.929   -1.5889   1.03931   10.4396   -0.0271   7.22549
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.211   -2.3031   1.37550   10.4478   -0.0392   7.15966
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   133.424   -3.2130   1.76536   10.4605   -0.0549   13.1441
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.745   -3.7742   1.86692   10.4724   -0.0647   13.4533
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.689   -2.9940   1.37440   10.4793   -0.0516   10.7209
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.481   -1.8850   0.78464   10.4916   -0.0328   7.11805
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.381   -1.8723   1.55510   10.0992   -0.0273   6.37425
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.957   -3.0517   2.13702   10.1169   -0.0447   11.6282
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   153.043   -3.6954   2.29926   10.1294   -0.0543   14.1857
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.474   -4.5264   2.51802   10.1408   -0.0667   10.1115
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 13:28
 
   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
           with q-compromise
 
   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
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?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         2.42988          0.00988          0.04897           0.20
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.92 (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         2.42977         -0.00011          0.04899          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.92 (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         2.42977         -0.00011          0.04899          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.92 (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   24.9747   4.62177   3.57279   13.4049   0.28660   95.2834   0.3194955
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   24.7351   4.88214   3.52960   13.4417   0.30837   93.4605   0.2966339
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   24.6455   5.03552   3.41901   13.4764   0.32328   89.1352   0.2756071
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   24.0818   5.82312   3.67436   13.5117   0.38329   90.0421   0.2517262
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   28.6559   4.47187   4.09512   13.1284   0.24710   151.966   0.3781340
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   28.8392   4.39194   3.71695   13.1569   0.24532   123.118   0.3508550
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.8325   4.58542   3.48436   13.1986   0.26114   50.3063   0.3130817
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.8325   4.58542   3.48436   13.1986   0.26114   50.3063   0.3130817
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   39.1383   2.51354   2.42620   12.6972   0.11415   41.5961   0.3957265
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   39.5094   2.25996   1.94959   12.7314   0.10383   39.5353   0.3572242
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   39.5998   2.07383   1.64590   12.7685   0.09656   40.0863   0.3284975
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   39.1694   2.75967   2.02798   12.7900   0.13046   70.3848   0.3022540
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   39.0109   2.79243   1.94026   12.8219   0.13377   38.9893   0.2831075
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   39.0919   2.82569   1.87579   12.8392   0.13637   60.3981   0.2682387
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   39.2878   2.91076   1.78618   12.8677   0.14223   38.0733   0.2427872
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   39.7788   2.87682   1.61040   12.8997   0.14237   35.9699   0.2147750
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   43.3074   1.86073   1.73965   12.5559   0.07931   18.7155   0.3839511
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   43.1458   1.85363   1.58376   12.5935   0.08023   19.7587   0.3532304
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   43.2491   1.74179   1.39477   12.6180   0.07607   18.1669   0.3308802
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   42.3186   2.58232   1.86692   12.6637   0.11576   49.2171   0.2966157
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   42.8586   2.00038   1.30846   12.7118   0.09096   28.2735   0.2632295
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   42.4803   2.42685   1.47906   12.7458   0.11233   38.1800   0.2407375
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   41.9695   2.96953   1.70506   12.7774   0.13994   38.6772   0.2223591
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   42.1738   2.82834   1.53514   12.8079   0.13477   34.3455   0.2057633
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   41.8313   3.23651   1.69486   12.8273   0.15606   36.0262   0.1955570
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   41.9739   3.22459   1.59507   12.8591   0.15750   30.3001   0.1799379
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   40.9509   4.28832   2.02050   12.8917   0.21455   45.9975   0.1674213
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   41.4553   3.87902   1.73605   12.9260   0.19601   39.7744   0.1547472
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.5675   0.61678   0.59535   12.1951   0.02246   5.88910   0.3945760
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.5473   0.72673   0.67240   12.2035   0.02658   12.1249   0.3812731
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.6500   0.64699   0.55279   12.2261   0.02387   11.9508   0.3539313
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   53.7353   0.49311   0.38791   12.2554   0.01839   10.5432   0.3254930
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.2744   0.86625   0.65269   12.2736   0.03264   15.9166   0.3106334
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.2907   0.87802   0.61008   12.3028   0.03349   13.5672   0.2831654
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   53.0608   1.16069   0.74825   12.3315   0.04489   13.4926   0.2583587
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   52.8637   1.35655   0.83244   12.3532   0.05301   11.5454   0.2423191
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   52.8748   1.34622   0.79339   12.3719   0.05301   11.0429   0.2297875
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.6114   1.63161   0.91911   12.3931   0.06495   16.7679   0.2164845
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   52.8118   1.41843   0.76988   12.4126   0.05682   14.1099   0.2056177
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   52.8760   1.35978   0.70382   12.4381   0.05501   13.2457   0.1922159
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.5096   1.77969   0.87069   12.4683   0.07315   16.8742   0.1770287
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   52.0554   2.16886   1.01653   12.4972   0.09050   18.3875   0.1659451
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.8323   0.16584   0.14733   12.0827   0.00575   1.86106   0.3667275
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   57.8356   0.22070   0.17673   12.1115   0.00774   2.28107   0.3308359
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.5790   -0.4938   0.37844   12.1246   -0.0173   5.38655   0.3159024
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.6820   -0.5555   0.40491   12.1401   -0.0196   7.05386   0.2990425
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.1693   -0.9330   0.62399   12.1678   -0.0332   11.6029   0.2703589
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.5373   -1.2297   0.78143   12.1855   -0.0440   15.4143   0.2538078
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.5284   -0.9880   0.59807   12.1974   -0.0356   13.5137   0.2385268
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.6803   -0.0141   0.00807   12.2163  -0.00051   0.20194   0.2223953
<-------------------------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   58.9475   -0.1473   0.08045   12.2350   -0.0054   1.59507   0.2074323
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.2743   -0.4563   0.23758   12.2582   -0.0169   5.99254   0.1939932
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.4674   -0.5331   0.26818   12.2719   -0.0199   5.24063   0.1844202
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.1810   -1.0598   0.50197   12.2982   -0.0397   9.90797   0.1686586
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   60.0926   -0.8035   0.36695   12.3132   -0.0304   6.03414   0.1594152
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.3807   -0.9969   0.43740   12.3342   -0.0380   4.76060   0.1492520
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.4295   1.34138   1.19171   11.8906   0.04330   13.3134   0.3664516
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.4190   1.18344   1.01114   11.9063   0.03841   11.2936   0.3529453
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.8602   0.62362   0.49493   11.9310   0.02037   7.01122   0.3279299
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.2507   0.18458   0.13907   11.9483   0.00605   1.88425   0.3099961
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.6795   -0.2532   0.18010   11.9671   -0.0083   4.83400   0.2911895
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.1612   -0.6905   0.46180   11.9869   -0.0229   11.9638   0.2705925
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.3381   -0.8593   0.55397   12.0001   -0.0286   14.2961   0.2585994
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.3223   -0.8662   0.52790   12.0225   -0.0291   12.4424   0.2406776
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.2384   -0.7805   0.45401   12.0416   -0.0264   13.9276   0.2263894
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.1491   -0.6671   0.37111   12.0600   -0.0228   11.4176   0.2130535
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.1575   -0.7053   0.37375   12.0832   -0.0243   11.6305   0.1990218
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   64.0080   -0.4433   0.22426   12.1017   -0.0154   5.59347   0.1860867
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.3272   -0.5609   0.26568   12.1286   -0.0197   8.00671   0.1688489
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.4688   -0.6089   0.27388   12.1538   -0.0216   4.54405   0.1557280
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.4437   -0.5263   0.22646   12.1777   -0.0189   5.66115   0.1455439
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.2687   -0.0402   0.01688   12.1810   -0.0014   0.36485   0.1400994
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.8934   0.37101   0.14955   12.2060   0.01355   4.44073   0.1311845
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.5347   0.57257   0.22772   12.2206   0.02107   5.41504   0.1282886
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.3870   -0.6277   0.49816   11.3482   -0.0159   5.14647   0.3271677
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.6030   -0.7683   0.57406   11.3607   -0.0196   5.73027   0.3063349
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.6620   0.25900   0.18280   11.3729   0.00668   1.96102   0.2873100
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.4786   -0.2307   0.14870   11.3894   -0.0060   1.88666   0.2578461
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.4765   -0.0773   0.04775   11.3980   -0.0020   0.81973   0.2447527
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.2309   0.21327   0.12569   11.4116   0.00559   1.87298   0.2298721
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.9000   0.56496   0.31825   11.4258   0.01493   5.86841   0.2164853
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.4488   1.01473   0.54415   11.4429   0.02707   8.70225   0.2020160
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.3709   1.09853   0.55571   11.4642   0.02959   8.51772   0.1857381
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.2824   1.08936   0.51874   11.4907   0.02967   4.18185   0.1684310
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.2417   0.11083   0.05088   11.5065   0.00302   0.47521   0.1597393
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.8406   -0.5031   0.22072   11.5268   -0.0138   2.57019   0.1493837
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.3960   0.27727   0.11541   11.5419   0.00768   1.23287   0.1373036
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.6027   0.02004   0.00808   11.5590   0.00056   0.07802   0.1301741
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.2378   2.17078   1.47391   11.1734   0.05191   7.65159   0.2699763
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.9451   0.47354   0.27908   11.2116   0.01141   3.18954   0.2293966
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.2296   -0.4028   0.22269   11.2211   -0.0097   4.09523   0.2109544
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.3236   -0.5111   0.32481   11.1810   -0.0121   6.79075   0.2538583
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.2478   -0.4508   0.30842   11.1624   -0.0106   6.02583   0.2779167
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   94.0618   -0.9818   0.56016   11.2054   -0.0234   11.6480   0.2203580
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.3023   -1.0371   0.56293   11.2164   -0.0248   11.7211   0.2057007
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.2840   -0.7886   0.40349   11.2303   -0.0190   5.93679   0.1887818
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.1311   -0.5175   0.25320   11.2431   -0.0126   4.94815   0.1770220
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   94.0292   -0.3025   0.13957   11.2620   -0.0074   3.43420   0.1622029
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.4359   -0.4296   0.18308   11.2869   -0.0106   4.23687   0.1433268
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.3352   0.67297   0.27499   11.3049   0.01690   4.54280   0.1338331
<-------------------------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   93.9018   0.35736   0.14150   11.3128   0.00899   2.06316   0.1270620
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.891   -2.6282   1.63527   10.8457   -0.0533   16.8271   0.2459679
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.373   -2.8190   1.67243   10.8513   -0.0572   20.2079   0.2315198
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.840   -2.7397   1.46038   10.8683   -0.0561   26.6069   0.2004213
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.804   -1.4570   0.90027   10.8252   -0.0294   15.3382   0.2447383
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.337   -1.0713   0.71647   10.8089   -0.0215   12.2536   0.2702743
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   110.169   -0.9588   0.68761   10.7955   -0.0192   10.6464   0.2934156
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.884   -0.7374   0.57505   10.7807   -0.0147   8.31536   0.3218791
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.477   -0.4252   0.36328   10.7666   -0.0084   4.31889   0.3530788
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.563   -0.4663   0.39844   10.7657   -0.0092   4.57635   0.3529961
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.993   -1.4883   0.94582   10.8155   -0.0299   14.9960   0.2535833
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.329   -1.7202   1.02054   10.8297   -0.0348   18.3111   0.2321078
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.629   -1.8492   1.06179   10.8344   -0.0374   20.1335   0.2222092
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.082   -2.1211   1.11730   10.8538   -0.0433   21.0694   0.1970965
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   112.020   -1.9634   0.98765   10.8651   -0.0403   16.8984   0.1843075
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   111.507   -1.2881   0.61666   10.8768   -0.0266   10.3323   0.1712610
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.335   -1.0323   0.47145   10.8902   -0.0215   7.15229   0.1593364
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.644   -1.0823   0.47720   10.8966   -0.0226   6.12560   0.1506879
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.605   -0.8486   0.35823   10.9077   -0.0178   3.24640   0.1400343
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.384   0.32234   0.12935   10.9275   0.00686   1.50643   0.1295818
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.176   0.75285   0.29289   10.9348   0.01611   3.26152   0.1231303
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.348   -5.4932   3.21616   10.7090   -0.1037   16.5478   0.2226892
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.427   -6.1211   3.56041   10.7019   -0.1149   17.8469   0.2203927
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.970   -6.2299   3.26239   10.7199   -0.1178   21.5246   0.1925269
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.183   -4.7761   2.41608   10.7164   -0.0907   21.4249   0.1845294
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.514   -4.6820   2.19440   10.7300   -0.0895   18.3815   0.1644719
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.866   -2.3678   1.02875   10.7406   -0.0459   7.05367   0.1454964
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.442   -2.5955   1.08544   10.7464   -0.0504   10.9723   0.1381938
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.153   -3.6023   1.88643   10.6851   -0.0678   7.04711   0.1860750
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.248   -3.7237   2.07147   10.6702   -0.0696   10.5246   0.2075140
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.735   -3.2411   1.92279   10.6556   -0.0603   7.06011   0.2214819
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   121.015   -2.6645   1.69323   10.6431   -0.0494   6.20590   0.2426441
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.874   -2.5008   1.71103   10.6277   -0.0461   4.79115   0.2584368
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.321   -1.0807   0.87323   10.6004   -0.0198   2.55197   0.3158962
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.824   -0.0724   0.06249   10.4053   -0.0012   0.34091   0.3519495
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.862   -0.7809   0.58345   10.4215   -0.0132   3.27830   0.3027298
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.973   -1.6323   1.06768   10.4404   -0.0278   7.42394   0.2602094
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.258   -2.3507   1.40390   10.4486   -0.0401   7.30911   0.2290052
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   133.476   -3.2647   1.79380   10.4614   -0.0558   13.3581   0.2069316
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.803   -3.8318   1.89542   10.4734   -0.0657   13.6617   0.1776916
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.752   -3.0561   1.40292   10.4804   -0.0527   10.9462   0.1590905
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.550   -1.9536   0.81320   10.4928   -0.0340   7.37938   0.1369133
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.415   -1.9063   1.58334   10.0997   -0.0278   6.49117   0.3344513
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.998   -3.0921   2.16536   10.1175   -0.0453   11.7836   0.2804795
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   153.088   -3.7410   2.32765   10.1301   -0.0550   14.3624   0.2433035
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.526   -4.5775   2.54647   10.1415   -0.0674   10.2276   0.2042392
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)=   1.9181
      MAXIMUM DELTA-PRESSURE=-6.230


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00240

*****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-q-compromise/errors/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:28
 
   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
           with q-compromise
 
   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:  2.43(5)           :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged-q-compromise/errors/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>