***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 15:23                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/run.log


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>load /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6.eos


Successfully opened file with eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6.eos

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 

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):0
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 

INPUT EOS>x

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


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298-inputs/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298-inputs/cold.dat



        The title on the file is:
             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:
           The calculated values are from:

  THE  21 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------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
  1  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4689   -1.4689   3.76641   12.5463   -0.0626   1.00367
  2  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8489   -0.5489   1.23897   12.3275   -0.0216   0.35027
  3  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.198   -0.8982   0.79980   10.5456   -0.0162   0.30735
  4  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.245   2.35461   1.80292   10.2378   0.03722   0.72442
  5  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.948   2.55219   1.71864   9.97448   0.03559   0.71111
  6  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.285   4.21538   2.47236   9.69065   0.05144   1.05608
  7  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.600   -4.0996   2.21002   9.51747   -0.0449   0.94719
  8  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.429   -0.2291   0.11558   9.38163   -0.0024   0.05047
  9  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.415   1.08517   0.50591   9.21985   0.01037   0.22468
 10  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.6901   1.20992   1.75605   11.5147   0.03400   0.58877
 11  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3106   -1.5106   1.78131   11.1094   -0.0350   0.63170
 12  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.309   -1.1095   1.09630   10.7562   -0.0220   0.40954
 13  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3384   -0.0384   0.05457   11.4760   -0.0011   0.01835
 14  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6554   0.54459   1.26063   12.3713   0.02198   0.35470
 15  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4845   1.81549   3.68254   12.1380   0.06707   1.09905
 16  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2788   -1.9788   3.51472   11.8959   -0.0642   1.08447
 17  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.0907   0.80926   1.37396   11.8119   0.02580   0.43597
 18  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3429   1.35714   2.09759   11.6349   0.04023   0.68914
 19  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3713   0.82867   1.23315   11.5626   0.02372   0.40949
 20  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.362   -1.7622   1.59330   10.5766   -0.0321   0.60850
 21  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.698   -2.5979   2.16309   10.4090   -0.0436   0.84220

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

EOSFIT-7.6>fit
      21 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :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 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),




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.37080          0.00080          0.52385           0.00
 K0      1       115.43890         -0.05110         34.78351          -0.00
 Kp      1         4.99170          0.00170          0.67891           0.00
 Kpp     0        -0.05080  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   0.49 (ESD'S NOT RESCALED)


***********************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        15.37080          0.00080          0.52385           0.00
 K0      1       115.43890         -0.05110         34.78351          -0.00
 Kp      1         4.99170          0.00170          0.67891           0.00
 Kpp     0        -0.05080  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   0.49 (ESD'S NOT RESCALED)

 INPUT <CR> TO CONTINUE

  THE  21 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------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
  1  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4733   -1.4733   3.77768   12.5464   -0.0628   1.00668   0.4358642
  2  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8536   -0.5536   1.24956   12.3277   -0.0217   0.35328   0.3829843
  3  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.213   -0.9128   0.81279   10.5459   -0.0164   0.31226   0.1035060
  4  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.263   2.33688   1.78934   10.2381   0.03693   0.71881   0.0844398
  5  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.970   2.53029   1.70390   9.97479   0.03528   0.70486   0.0686286
  6  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.312   4.18831   2.45649   9.69099   0.05110   1.04913   0.0553069
  7  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.633   -4.1330   2.22803   9.51782   -0.0452   0.95474   0.0451437
  8  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.465   -0.2648   0.13360   9.38200   -0.0027   0.05834   0.0415493
  9  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.455   1.04486   0.48711   9.22024   0.00998   0.21627   0.0366673
 10  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.6970   1.20298   1.74598   11.5149   0.03380   0.58535   0.2206026
 11  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3201   -1.5201   1.79262   11.1097   -0.0352   0.63565   0.1566015
 12  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.322   -1.1219   1.10862   10.7564   -0.0222   0.41405   0.1210773
 13  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3457   -0.0457   0.06503   11.4762   -0.0013   0.02184   0.2097830
 14  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6599   0.54008   1.25020   12.3715   0.02179   0.35171   0.4060052
 15  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4894   1.81056   3.67253   12.1382   0.06689   1.09606   0.3535691
 16  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2847   -1.9847   3.52519   11.8961   -0.0643   1.08764   0.2737235
 17  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.0966   0.80342   1.36405   11.8121   0.02562   0.43278   0.2725142
 18  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3492   1.35075   2.08772   11.6351   0.04004   0.68582   0.2417904
 19  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3781   0.82188   1.22304   11.5628   0.02353   0.40610   0.2270070
 20  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.377   -1.7766   1.60637   10.5769   -0.0323   0.61340   0.1049253
 21  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.714   -2.6144   2.17685   10.4093   -0.0439   0.84743   0.0915678

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  21 DATA:
      CHI^2 (WEIGHTED)=   0.4862
      MAXIMUM DELTA-PRESSURE= 4.188


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.6      97.4
    K0   :     -99.6     100.0     -99.0
    Kp   :      97.4     -99.0     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.27441 -18.14808   0.34644
    K0   : -18.148081209.89258 -23.37572
    Kp   :   0.34644 -23.37572   0.46091

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/cold-fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4(5)           :Reference pressure volume: units are cm^3/mol
      K0:  115(35)           :Bulk modulus: units are GPa
      Kp:  5.0(7)            :dK/dP: dimensionless
     Kpp: -0.0508            :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-author-staged/reproduced-errors-tr298/cold-fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/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>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 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4(5)           :Reference pressure volume: units are cm^3/mol
      K0:  115(35)           :Bulk modulus: units are GPa
      Kp:  5.0(7)            :dK/dP: dimensionless
     Kpp: -0.0508            :d2K/dP2: units are inverse GPa [IMPLIED 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):298

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    15.371):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):417
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

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

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3708           :Reference pressure volume: units are cm^3/mol
      K0:  115.439           :Bulk modulus: units are GPa
      Kp:  4.99170           :dK/dP: dimensionless
     Kpp: -0.0508            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 

INPUT EOS>x

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


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298-inputs/thermal.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298-inputs/thermal.dat



        The title on the file is:
             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:
           The calculated values are from:

  THE 146 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------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
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.5981   2.99833   2.31782   13.4918   0.19937   66.2838
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.3864   3.23088   2.33580   13.5307   0.21907   66.3964
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.3175   3.36352   2.28376   13.5674   0.23205   63.9821
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.8056   4.09937   2.58668   13.6043   0.29035   68.2100
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.0650   3.06272   2.80469   13.1952   0.17998   110.690
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.2507   2.98047   2.52240   13.2247   0.17717   88.9175
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.2625   3.15547   2.39777   13.2680   0.19145   36.8832
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.2625   3.15547   2.39777   13.2680   0.19145   36.8832
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.0765   1.57532   1.52058   12.7359   0.07514   27.3814
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.4394   1.32994   1.14729   12.7707   0.06422   24.4520
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5329   1.14073   0.90534   12.8089   0.05586   23.1929
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.1286   1.80051   1.32313   12.8306   0.08958   48.3334
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   39.9837   1.81964   1.26434   12.8636   0.09181   26.7605
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.0674   1.85022   1.22824   12.8812   0.09408   41.6704
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.2670   1.93161   1.18533   12.9101   0.09951   26.6384
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.7527   1.90290   1.06521   12.9425   0.09934   25.0991
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.0812   1.08688   1.01616   12.5864   0.04847   11.4387
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   43.9298   1.06957   0.91385   12.6250   0.04848   11.9393
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.0328   0.95804   0.76717   12.6499   0.04383   10.4688
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1479   1.75301   1.26736   12.6968   0.08243   35.0480
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.6764   1.18262   0.77356   12.7460   0.05646   17.5487
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.3230   1.58416   0.96548   12.7808   0.07704   26.1875
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.8431   2.09595   1.20347   12.8131   0.10387   28.7099
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.0485   1.95370   1.06041   12.8444   0.09796   24.9648
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.7278   2.33997   1.22537   12.8643   0.11880   27.4238
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.8763   2.32224   1.14871   12.8968   0.11949   22.9886
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.9110   3.32822   1.56814   12.9303   0.17561   37.6501
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.4062   2.92810   1.31047   12.9656   0.15613   31.6825
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   53.9740   0.21036   0.20305   12.2093   0.00795   2.08317
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   53.9535   0.32058   0.29661   12.2176   0.01216   5.54863
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.0517   0.24526   0.20955   12.2403   0.00939   4.70182
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.1341   0.09437   0.07424   12.2698   0.00365   2.09503
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.6893   0.45138   0.34010   12.2883   0.01767   8.61535
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.7069   0.46185   0.32090   12.3177   0.01831   7.41719
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.4880   0.73347   0.47284   12.3466   0.02950   8.86812
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.3006   0.91961   0.56432   12.3685   0.03739   8.14400
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.3139   0.90712   0.53461   12.3874   0.03718   7.74503
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.0636   1.17937   0.66436   12.4089   0.04889   12.6214
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.2598   0.97042   0.52672   12.4287   0.04049   10.0551
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.3264   0.90942   0.47071   12.4544   0.03834   9.23214
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.9803   1.30894   0.64038   12.4851   0.05610   12.9420
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.5495   1.67474   0.78494   12.5145   0.07292   14.8163
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.0987   -0.1006   0.08936   12.0918   -0.0036   1.16809
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.0991   -0.0428   0.03425   12.1205   -0.0016   0.45757
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.8178   -0.7326   0.56149   12.1336   -0.0266   8.27221
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   58.9168   -0.7904   0.57607   12.1491   -0.0289   10.3897
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.3879   -1.1516   0.77023   12.1767   -0.0425   14.8349
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.7441   -1.4364   0.91284   12.1944   -0.0533   18.6552
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7362   -1.1958   0.72384   12.2062   -0.0446   16.9469
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.9176   -0.2513   0.14430   12.2250   -0.0095   3.74994
<-------------------------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
 51  1    58.8002   1.83120   1930.00   150.000   12.2293   0.00340   59.1777   -0.3775   0.20614   12.2437   -0.0144   4.23828
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.4956   -0.6777   0.35280   12.2671   -0.0261   9.23141
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.6840   -0.7498   0.37717   12.2807   -0.0290   7.64787
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.3770   -1.2558   0.59483   12.3070   -0.0489   12.1860
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.2945   -1.0054   0.45918   12.3220   -0.0395   7.83901
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.5761   -1.1923   0.52314   12.3431   -0.0471   5.91321
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.5562   1.21467   1.07913   11.8932   0.04041   12.4236
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.5439   1.05852   0.90441   11.9090   0.03542   10.4131
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   62.9683   0.51548   0.40911   11.9337   0.01736   5.97497
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.3450   0.09031   0.06805   11.9510   0.00306   0.95105
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.7587   -0.3324   0.23650   11.9698   -0.0113   6.54657
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.2240   -0.7533   0.50378   11.9895   -0.0258   13.4661
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.3946   -0.9158   0.59038   12.0027   -0.0314   15.7215
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.3780   -0.9219   0.56186   12.0251   -0.0320   13.6719
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.2962   -0.8384   0.48766   12.0442   -0.0293   15.4491
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.2095   -0.7276   0.40474   12.0626   -0.0257   12.8633
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.2181   -0.7659   0.40584   12.0859   -0.0273   13.0508
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.0741   -0.5094   0.25770   12.1043   -0.0183   6.64521
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.3850   -0.6187   0.29306   12.1310   -0.0225   9.13297
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.5242   -0.6643   0.29878   12.1563   -0.0244   5.12872
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.5024   -0.5850   0.25171   12.1803   -0.0217   6.51320
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.3348   -0.1063   0.04466   12.1833   -0.0040   0.99874
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.9754   0.28901   0.11650   12.2083   0.01093   3.58223
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.6302   0.47710   0.18975   12.2232   0.01819   4.67438
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   83.9506   -0.1913   0.15184   11.3370   -0.0050   1.59804
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.1532   -0.3186   0.23801   11.3491   -0.0083   2.42163
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.2245   0.69649   0.49159   11.3610   0.01832   5.37677
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.0108   0.23708   0.15284   11.3769   0.00626   1.97733
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.0031   0.39616   0.24479   11.3853   0.01051   4.28696
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.7570   0.68715   0.40497   11.3985   0.01838   6.16104
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.4280   1.03696   0.58414   11.4125   0.02796   10.9942
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   82.9813   1.48215   0.79480   11.4293   0.04037   12.9761
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.8989   1.57059   0.79451   11.4503   0.04320   12.4351
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.8062   1.56556   0.74550   11.4765   0.04357   6.13960
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.7385   0.61407   0.28189   11.4921   0.01711   2.69064
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.3182   0.01926   0.00845   11.5122   0.00054   0.10028
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.8794   0.79382   0.33043   11.5269   0.02248   3.60823
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.0780   0.54469   0.21956   11.5438   0.01551   2.16223
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.6571   2.75146   1.86818   11.1582   0.06688   9.85795
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.3068   1.11179   0.65523   11.1955   0.02724   7.61338
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.5549   0.27183   0.15028   11.2045   0.00666   2.81141
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.6714   0.14108   0.08965   11.1653   0.00339   1.90454
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.6103   0.18678   0.12779   11.1471   0.00446   2.53611
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.3764   -0.2964   0.16912   11.1889   -0.0072   3.57402
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.6033   -0.3382   0.18357   11.1995   -0.0082   3.88477
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.5751   -0.0797   0.04076   11.2129   -0.0020   0.61017
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.4176   0.19596   0.09587   11.2254   0.00484   1.90494
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.3080   0.41876   0.19323   11.2438   0.01045   4.83616
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.6929   0.31333   0.13354   11.2681   0.00789   3.14364
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.6092   1.39904   0.57169   11.2858   0.03575   9.61172
<-------------------------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
101  1    94.2592   2.52560   2550.00   150.000   11.3215   0.00436   93.1587   1.10047   0.43573   11.2933   0.02817   6.46614
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   109.947   -1.6839   1.04772   10.8266   -0.0345   10.8891
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.410   -1.8559   1.10101   10.8319   -0.0381   13.4372
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   110.842   -1.7419   0.92853   10.8480   -0.0360   17.0902
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   109.859   -0.5122   0.31648   10.8060   -0.0104   5.44455
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.419   -0.1528   0.10220   10.7903   -0.0031   1.76576
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.271   -0.0602   0.04314   10.7773   -0.0012   0.67412
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.009   0.13691   0.10676   10.7630   0.00275   1.55802
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.630   0.42133   0.35998   10.7495   0.00841   4.32046
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.716   0.38120   0.32570   10.7486   0.00760   3.77537
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.052   -0.5480   0.34828   10.7964   -0.0111   5.57518
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.366   -0.7577   0.44949   10.8102   -0.0155   8.14505
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.654   -0.8741   0.50189   10.8146   -0.0179   9.61152
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.078   -1.1169   0.58832   10.8333   -0.0230   11.2046
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.005   -0.9479   0.47681   10.8443   -0.0196   8.24125
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.486   -0.2670   0.12781   10.8555   -0.0056   2.16398
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.304   -0.0012   0.00055   10.8685  -0.00002   0.00825
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.599   -0.0371   0.01635   10.8745  -0.00078   0.21182
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.548   0.20779   0.08772   10.8853   0.00441   0.80358
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.334   1.37276   0.55087   10.9046   0.02955   6.48857
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.120   1.80814   0.70345   10.9116   0.03913   7.92232
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.257   -4.4023   2.57748   10.6888   -0.0837   13.3598
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.322   -5.0166   2.91798   10.6816   -0.0948   14.7313
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   121.827   -5.0866   2.66368   10.6988   -0.0969   17.7031
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.038   -3.6309   1.83677   10.6949   -0.0695   16.4088
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.341   -3.5086   1.64445   10.7078   -0.0676   13.8782
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.688   -1.1903   0.51715   10.7177   -0.0233   3.57351
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.245   -1.3984   0.58482   10.7231   -0.0274   5.95796
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.019   -2.4684   1.29261   10.6638   -0.0468   4.86336
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.132   -2.6073   1.45046   10.6495   -0.0491   7.42088
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.644   -2.1499   1.27546   10.6353   -0.0403   4.71552
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   119.952   -1.6017   1.01786   10.6234   -0.0299   3.75607
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.834   -1.4612   0.99975   10.6084   -0.0271   2.81817
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.345   -0.1046   0.08454   10.5822   -0.0019   0.24872
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.781   0.97083   0.83750   10.3874   0.01643   4.58494
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.766   0.31535   0.23562   10.4026   0.00536   1.32860
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.825   -0.4840   0.31661   10.4206   -0.0083   2.21070
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.069   -1.1615   0.69367   10.4282   -0.0199   3.62524
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.247   -2.0364   1.11889   10.4403   -0.0349   8.36405
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.525   -2.5542   1.26343   10.4514   -0.0439   9.14186
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.446   -1.7509   0.80376   10.4578   -0.0303   6.29590
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.208   -0.6123   0.25487   10.4693   -0.0107   2.32198
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.245   -0.7367   0.61189   10.0824   -0.0107   2.50602
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.758   -1.8527   1.29738   10.0991   -0.0271   7.05335
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.798   -2.4505   1.52468   10.1109   -0.0360   9.39946
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.183   -3.2352   1.79974   10.1215   -0.0476   7.22117

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/thermal-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3708           :Reference pressure volume: units are cm^3/mol
      K0:  115.439           :Bulk modulus: units are GPa
      Kp:  4.99170           :dK/dP: dimensionless
     Kpp: -0.0508            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/thermal-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/thermal-initial.eos


EOSFIT-7.6>fit
     146 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3708           :Reference pressure volume: units are cm^3/mol
      K0:  115.439           :Bulk modulus: units are GPa
      Kp:  4.99170           :dK/dP: dimensionless
     Kpp: -0.0508            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37080  [NOT REFINED]
 K0      0       115.43890  [NOT REFINED]
 Kp      0         4.99170  [NOT REFINED]
 Kpp     0        -0.05080  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.46142          0.04142          0.03915           1.06
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.64 (ESD'S NOT RESCALED)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37080  [NOT REFINED]
 K0      0       115.43890  [NOT REFINED]
 Kp      0         4.99170  [NOT REFINED]
 Kpp     0        -0.05080  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.46155          0.00013          0.03948           0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.63 (ESD'S NOT RESCALED)


***********************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        15.37080  [NOT REFINED]
 K0      0       115.43890  [NOT REFINED]
 Kp      0         4.99170  [NOT REFINED]
 Kpp     0        -0.05080  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.46155          0.00013          0.03948           0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.63 (ESD'S NOT RESCALED)

 INPUT <CR> TO CONTINUE

  THE 146 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------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
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.7458   2.85067   2.20367   13.5013   0.18996   63.1556   0.3233349
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.5450   3.07231   2.22116   13.5410   0.20881   63.2865   0.2998538
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.4870   3.19408   2.16871   13.5785   0.22092   60.9136   0.2783238
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.9887   3.91619   2.47109   13.6165   0.27814   65.3422   0.2539341
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.1875   2.94026   2.69255   13.2021   0.17307   106.441   0.3841726
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.3839   2.84728   2.40969   13.2323   0.16956   85.0991   0.3558662
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4119   3.00607   2.28425   13.2767   0.18276   35.2092   0.3169372
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4119   3.00607   2.28425   13.2767   0.18276   35.2092   0.3169372
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.1898   1.46207   1.41126   12.7412   0.06983   25.4464   0.4034159
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.5673   1.20205   1.03696   12.7768   0.05813   22.1341   0.3630887
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.6728   1.00077   0.79427   12.8157   0.04909   20.3802   0.3332226
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.2808   1.64832   1.21129   12.8380   0.08216   44.3278   0.3060686
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.1454   1.65797   1.15201   12.8716   0.08382   24.4301   0.2863793
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.2371   1.68045   1.11554   12.8896   0.08562   37.9228   0.2710967
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.4516   1.74700   1.07204   12.9194   0.09020   24.1455   0.2450673
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.9562   1.69942   0.95131   12.9529   0.08893   22.4694   0.2165006
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.1975   0.97061   0.90745   12.5915   0.04334   10.2284   0.3914110
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0582   0.94123   0.80419   12.6307   0.04272   10.5223   0.3591751
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.1706   0.82034   0.65690   12.6561   0.03759   8.97777   0.3359066
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.3020   1.59892   1.15596   12.7039   0.07532   32.0235   0.3003582
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.8479   1.01112   0.66138   12.7541   0.04836   15.0331   0.2660527
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.5081   1.39903   0.85265   12.7897   0.06818   23.1761   0.2430111
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.0405   1.89849   1.09009   12.8227   0.09430   26.0634   0.2242498
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.2581   1.74408   0.94664   12.8547   0.08766   22.3399   0.2073511
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.9457   2.12210   1.11128   12.8751   0.10800   24.9326   0.1969724
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.1077   2.09081   1.03423   12.9084   0.10787   20.7532   0.1811224
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.1550   3.08426   1.45319   12.9427   0.16320   34.9900   0.1684189
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.6637   2.67066   1.19525   12.9789   0.14283   28.9847   0.1555899
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.0839   0.10047   0.09698   12.2135   0.00380   0.99583   0.4034064
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.0687   0.20538   0.19003   12.2220   0.00780   3.55843   0.3891969
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.1775   0.11944   0.10205   12.2451   0.00458   2.29290   0.3603843
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.2719   -0.0434   0.03417   12.2751   -0.0017   0.96496   0.3306528
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.8339   0.30676   0.23113   12.2939   0.01202   5.86324   0.3151941
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.8649   0.30380   0.21109   12.3240   0.01206   4.88645   0.2867780
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.6596   0.56190   0.36224   12.3534   0.02264   6.80496   0.2612514
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.4817   0.73855   0.45321   12.3758   0.03008   6.55230   0.2448197
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.5031   0.71796   0.42312   12.3951   0.02948   6.14127   0.2319958
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.2623   0.98066   0.55242   12.4170   0.04073   10.5161   0.2183824
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.4665   0.76365   0.41449   12.4372   0.03193   7.92914   0.2073036
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.5440   0.69182   0.35808   12.4636   0.02923   7.03851   0.1936598
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.2116   1.07767   0.52724   12.4949   0.04630   10.6806   0.1782248
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.7918   1.43248   0.67139   12.5249   0.06252   12.7043   0.1669820
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.2182   -0.2201   0.19553   12.0961   -0.0079   2.55843   0.3741328
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.2332   -0.1769   0.14167   12.1254   -0.0064   1.89574   0.3364438
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.9585   -0.8733   0.66928   12.1387   -0.0318   9.87354   0.3208872
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.0655   -0.9390   0.68442   12.1546   -0.0344   12.3608   0.3033556
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.5512   -1.3149   0.87944   12.1828   -0.0486   16.9631   0.2737112
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.9167   -1.6091   1.02253   12.2009   -0.0598   20.9307   0.2566799
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.9182   -1.3778   0.83403   12.2131   -0.0515   19.5601   0.2409884
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.1106   -0.4444   0.25515   12.2324   -0.0169   6.64291   0.2244646
<-------------------------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
 51  1    58.8002   1.83120   1930.00   150.000   12.2293   0.00340   59.3815   -0.5813   0.31743   12.2515   -0.0222   6.53921   0.2091984
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.7101   -0.8922   0.46449   12.2754   -0.0344   12.1793   0.1954992
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.9066   -0.9724   0.48915   12.2894   -0.0377   9.93898   0.1857714
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.6144   -1.4931   0.70725   12.3164   -0.0583   14.5214   0.1697648
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.5414   -1.2523   0.57193   12.3318   -0.0493   9.78697   0.1603998
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.8338   -1.4500   0.63619   12.3534   -0.0575   7.20854   0.1501432
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.6747   1.09623   0.97391   11.8971   0.03651   11.2243   0.3741169
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.6676   0.93477   0.79868   11.9131   0.03131   9.20599   0.3598571
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.1026   0.38121   0.30254   11.9382   0.01285   4.42363   0.3335869
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.4872   -0.0519   0.03908   11.9558   -0.0018   0.54677   0.3148915
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9102   -0.4839   0.34424   11.9749   -0.0165   9.54283   0.2953216
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3861   -0.9153   0.61216   11.9951   -0.0313   16.3858   0.2740321
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.5633   -1.0845   0.69914   12.0085   -0.0373   18.6460   0.2616749
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.5575   -1.1014   0.67124   12.0314   -0.0382   16.3601   0.2432569
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.4851   -1.0273   0.59754   12.0508   -0.0360   18.9617   0.2286035
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.4079   -0.9260   0.51511   12.0697   -0.0327   16.4002   0.2149675
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.4273   -0.9751   0.51669   12.0934   -0.0348   16.6460   0.2006500
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.2942   -0.7295   0.36902   12.1123   -0.0263   9.53403   0.1874833
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.6212   -0.8549   0.40494   12.1397   -0.0311   12.6468   0.1699617
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.7740   -0.9140   0.41112   12.1655   -0.0336   7.07311   0.1566746
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.7644   -0.8470   0.36444   12.1901   -0.0315   9.45197   0.1463439
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.6036   -0.3751   0.15761   12.1933   -0.0140   3.53330   0.1408377
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.2565   0.00784   0.00316   12.2190   0.00030   0.09752   0.1318149
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.9156   0.19174   0.07626   12.2340   0.00733   1.88333   0.1288929
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.0799   -0.3206   0.25443   11.3403   -0.0083   2.68135   0.3336038
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.2917   -0.4570   0.34147   11.3527   -0.0119   3.47828   0.3117374
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.3725   0.54851   0.38715   11.3649   0.01444   4.23904   0.2918369
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.1746   0.07332   0.04727   11.3812   0.00194   0.61184   0.2612646
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.1749   0.22439   0.13865   11.3898   0.00596   2.43164   0.2477288
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.9383   0.50594   0.29817   11.4033   0.01355   4.54316   0.2324222
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.6186   0.84628   0.47673   11.4176   0.02285   8.98506   0.2186717
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.1829   1.28061   0.68673   11.4348   0.03493   11.2267   0.2038673
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.1139   1.35556   0.68573   11.4562   0.03734   10.7491   0.1872561
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.0361   1.33567   0.63603   11.4828   0.03723   5.24679   0.1697079
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.9776   0.37498   0.17213   11.4988   0.01046   1.64586   0.1608550
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.5693   -0.2319   0.10173   11.5192   -0.0065   1.21258   0.1503232
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   84.1455   0.52769   0.21965   11.5344   0.01497   2.40304   0.1380890
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.3536   0.26913   0.10848   11.5516   0.00768   1.07055   0.1308853
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.8102   2.59838   1.76425   11.1619   0.06322   9.31941   0.2741610
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.4862   0.93245   0.54953   11.1998   0.02287   6.39335   0.2320359
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.7474   0.07941   0.04390   11.2092   0.00195   0.82172   0.2130818
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.8358   -0.0233   0.01478   11.1692  -0.00056   0.31537   0.2572447
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.7613   0.03573   0.02444   11.1507   0.00085   0.48475   0.2822074
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.5619   -0.4819   0.27496   11.1934   -0.0117   5.81774   0.2227320
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.7995   -0.5344   0.29005   11.2043   -0.0130   6.14654   0.2077039
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.7847   -0.2893   0.14800   11.2181   -0.0071   2.21638   0.1904215
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.6380   -0.0244   0.01195   11.2308  -0.00060   0.23751   0.1784161
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.5432   0.18352   0.08468   11.2497   0.00458   2.12247   0.1633308
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.9497   0.05658   0.02411   11.2746   0.00143   0.56812   0.1441736
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.8784   1.12984   0.46169   11.2926   0.02892   7.77579   0.1345633
<-------------------------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
101  1    94.2592   2.52560   2550.00   150.000   11.3215   0.00436   93.4372   0.82194   0.32544   11.3004   0.02108   4.83817   0.1277176
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.111   -1.8482   1.14992   10.8301   -0.0379   11.9636   0.2493598
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.583   -2.0293   1.20390   10.8355   -0.0417   14.7081   0.2344128
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.038   -1.9379   1.03301   10.8521   -0.0401   19.0346   0.2024207
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.025   -0.6778   0.41881   10.8094   -0.0138   7.21251   0.2480494
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.570   -0.3040   0.20329   10.7933   -0.0062   3.51361   0.2745649
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.410   -0.1995   0.14306   10.7801   -0.0040   2.23807   0.2987739
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.136   0.01064   0.00829   10.7656   0.00021   0.12014   0.3288058
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.744   0.30798   0.26314   10.7518   0.00615   3.16024   0.3621191
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.829   0.26788   0.22888   10.7509   0.00535   2.65564   0.3620315
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.213   -0.7083   0.45012   10.7997   -0.0144   7.21362   0.2572216
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.540   -0.9311   0.55239   10.8137   -0.0190   10.0193   0.2350003
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.834   -1.0541   0.60527   10.8183   -0.0216   11.6027   0.2247988
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.276   -1.3155   0.69293   10.8374   -0.0271   13.2133   0.1990153
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.214   -1.1572   0.58211   10.8486   -0.0240   10.0736   0.1859375
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.708   -0.4885   0.23386   10.8601   -0.0102   3.96348   0.1726224
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.538   -0.2348   0.10726   10.8734   -0.0049   1.64600   0.1604856
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.842   -0.2801   0.12349   10.8796   -0.0059   1.60405   0.1517028
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.803   -0.0473   0.01998   10.8907   -0.0010   0.18317   0.1409111
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.604   1.10249   0.44241   10.9104   0.02377   5.21954   0.1302997
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.400   1.52837   0.59460   10.9176   0.03313   6.70719   0.1237725
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.431   -4.5762   2.67926   10.6922   -0.0871   13.9010   0.2255387
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.497   -5.1915   3.01973   10.6850   -0.0982   15.2606   0.2231775
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.024   -5.2840   2.76705   10.7026   -0.1007   18.4111   0.1944789
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.243   -3.8365   1.94078   10.6989   -0.0735   17.3576   0.1862502
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.565   -3.7329   1.74956   10.7123   -0.0720   14.7843   0.1657832
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.933   -1.4351   0.62350   10.7226   -0.0281   4.31465   0.1464991
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.501   -1.6538   0.69163   10.7282   -0.0324   7.05617   0.1390517
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.216   -2.6660   1.39609   10.6676   -0.0506   5.25828   0.1880411
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.316   -2.7916   1.55296   10.6530   -0.0526   7.95336   0.2099172
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.815   -2.3210   1.37697   10.6385   -0.0435   5.09535   0.2244418
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.110   -1.7597   1.11828   10.6264   -0.0329   4.13042   0.2463400
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.979   -1.6061   1.09888   10.6112   -0.0298   3.09983   0.2629943
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.464   -0.2237   0.18077   10.5844   -0.0041   0.53233   0.3234378
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.889   0.86269   0.74421   10.3892   0.01461   4.07662   0.3618872
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.894   0.18674   0.13952   10.4048   0.00317   0.78686   0.3092083
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.975   -0.6347   0.41514   10.4232   -0.0109   2.90081   0.2644786
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.236   -1.3289   0.79369   10.4310   -0.0228   4.15118   0.2321255
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.432   -2.2208   1.22020   10.4435   -0.0381   9.13073   0.2093020
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.733   -2.7622   1.36635   10.4550   -0.0476   9.89733   0.1793283
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.673   -1.9777   0.90785   10.4617   -0.0343   7.11976   0.1603362
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.462   -0.8659   0.36044   10.4737   -0.0152   3.28805   0.1377775
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.354   -0.8458   0.70251   10.0840   -0.0123   2.87840   0.3438359
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.893   -1.9872   1.39161   10.1011   -0.0291   7.57094   0.2861041
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.953   -2.6057   1.62124   10.1132   -0.0383   10.0023   0.2471117
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.361   -3.4124   1.89833   10.1241   -0.0503   7.62337   0.2067253

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      CHI^2 (WEIGHTED)=   0.6271
      MAXIMUM DELTA-PRESSURE=-5.284


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00156

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3708           :Reference pressure volume: units are cm^3/mol
      K0:  115.439           :Bulk modulus: units are GPa
      Kp:  4.99170           :dK/dP: dimensionless
     Kpp: -0.0508            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.46(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr298/fitted.eos


EOSFIT-7.6>exit
