***********************************************************************************************************************
*                                                                                                                     *
*                                                     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-tr300/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300/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-tr300-inputs/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300-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-tr300/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-tr300/cold-fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300/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):300

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    15.371):
    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:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 

INPUT EOS>x

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


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300-inputs/thermal.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300-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   26.5847   3.01172   2.32817   13.4910   0.20022   66.5647
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.3730   3.24431   2.34551   13.5298   0.21993   66.6577
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.3041   3.37698   2.29290   13.5665   0.23292   64.2237
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.7920   4.11288   2.59521   13.6034   0.29124   68.4192
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.0518   3.07590   2.81676   13.1944   0.18072   111.145
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.2375   2.99367   2.53357   13.2240   0.17792   89.2942
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.2492   3.16870   2.40783   13.2672   0.19222   37.0309
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.2492   3.16870   2.40783   13.2672   0.19222   37.0309
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.0638   1.58807   1.53289   12.7353   0.07574   27.5983
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.4266   1.34271   1.15831   12.7701   0.06482   24.6826
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5201   1.15353   0.91550   12.8083   0.05648   23.4486
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.1157   1.81335   1.33256   12.8300   0.09021   48.6699
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   39.9708   1.83251   1.27329   12.8630   0.09245   26.9457
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.0545   1.86310   1.23679   12.8805   0.09472   41.9538
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.2540   1.94452   1.19325   12.9095   0.10016   26.8125
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.7398   1.91583   1.07245   12.9418   0.10000   25.2659
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.0686   1.09949   1.02795   12.5859   0.04903   11.5695
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   43.9172   1.08221   0.92465   12.6244   0.04904   12.0784
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.0202   0.97070   0.77731   12.6493   0.04441   10.6059
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1352   1.76574   1.27656   12.6962   0.08302   35.2978
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.6636   1.19537   0.78190   12.7454   0.05706   17.7351
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.3102   1.59695   0.97328   12.7802   0.07765   26.3947
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.8302   2.10880   1.21084   12.8125   0.10449   28.8804
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.0356   1.96656   1.06739   12.8438   0.09859   25.1247
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.7149   2.35286   1.23212   12.8637   0.11943   27.5700
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.8633   2.33515   1.15510   12.8961   0.12014   23.1124
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.8980   3.34120   1.57425   12.9297   0.17626   37.7905
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.3932   2.94110   1.31628   12.9649   0.15679   31.8173
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   53.9617   0.22261   0.21487   12.2089   0.00841   2.20368
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   53.9412   0.33284   0.30795   12.2172   0.01263   5.76005
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.0394   0.25754   0.22004   12.2398   0.00986   4.93627
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.1218   0.10667   0.08391   12.2693   0.00413   2.36784
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.6770   0.46371   0.34939   12.2878   0.01815   8.85066
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.6945   0.47420   0.32949   12.3172   0.01880   7.61463
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.4756   0.74586   0.48083   12.3461   0.02999   9.01604
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.2882   0.93203   0.57194   12.3680   0.03789   8.25284
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.3015   0.91956   0.54194   12.3869   0.03768   7.84954
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.0512   1.19183   0.67138   12.4083   0.04940   12.7531
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.2473   0.98290   0.53349   12.4282   0.04101   10.1832
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.3139   0.92191   0.47718   12.4539   0.03886   9.35705
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.9678   1.32148   0.64652   12.4846   0.05663   13.0644
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.5369   1.68732   0.79083   12.5140   0.07346   14.9254
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.0866   -0.0884   0.07858   12.0913   -0.0032   1.02640
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.0869   -0.0306   0.02451   12.1200   -0.0011   0.32780
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.8057   -0.7205   0.55218   12.1331   -0.0262   8.13380
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   58.9047   -0.7782   0.56721   12.1487   -0.0284   10.2282
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.3757   -1.1395   0.76209   12.1763   -0.0420   14.6753
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.7319   -1.4243   0.90510   12.1940   -0.0528   18.4939
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7240   -1.1836   0.71645   12.2057   -0.0442   16.7713
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.9053   -0.2391   0.13727   12.2246   -0.0091   3.56714
<-------------------------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   59.1654   -0.3652   0.19944   12.2432   -0.0139   4.10026
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.4833   -0.6654   0.34641   12.2666   -0.0256   9.06284
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.6717   -0.7375   0.37099   12.2803   -0.0285   7.52180
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.3648   -1.2435   0.58901   12.3066   -0.0484   12.0650
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.2822   -0.9931   0.45356   12.3215   -0.0390   7.74220
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.5638   -1.1800   0.51774   12.3426   -0.0466   5.85112
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.5443   1.22665   1.08977   11.8928   0.04080   12.5447
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.5319   1.07051   0.91465   11.9086   0.03581   10.5297
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   62.9563   0.52748   0.41864   11.9333   0.01777   6.11379
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.3330   0.10232   0.07709   11.9506   0.00346   1.07691
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.7467   -0.3204   0.22796   11.9694   -0.0109   6.30959
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.2120   -0.7412   0.49575   11.9891   -0.0253   13.2492
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.3825   -0.9038   0.58263   12.0023   -0.0310   15.5136
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.3660   -0.9099   0.55452   12.0247   -0.0315   13.4920
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.2842   -0.8263   0.48064   12.0437   -0.0289   15.2244
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.1975   -0.7155   0.39802   12.0622   -0.0252   12.6482
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.2060   -0.7538   0.39943   12.0855   -0.0268   12.8432
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.0620   -0.4973   0.25156   12.1039   -0.0179   6.48643
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.3728   -0.6065   0.28730   12.1306   -0.0220   8.95285
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.5120   -0.6521   0.29331   12.1558   -0.0239   5.03426
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.4902   -0.5728   0.24646   12.1798   -0.0213   6.37674
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.3226   -0.0941   0.03953   12.1828   -0.0035   0.88416
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.9631   0.30126   0.12144   12.2079   0.01139   3.73414
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.6180   0.48936   0.19462   12.2227   0.01865   4.79351
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   83.9393   -0.1799   0.14281   11.3367   -0.0047   1.50353
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.1418   -0.3072   0.22951   11.3488   -0.0080   2.33549
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.2131   0.70790   0.49965   11.3607   0.01862   5.46467
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   83.9994   0.24850   0.16020   11.3766   0.00656   2.07248
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   83.9916   0.40760   0.25185   11.3849   0.01082   4.41101
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.7456   0.69861   0.41172   11.3982   0.01868   6.26367
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.4165   1.04845   0.59061   11.4122   0.02827   11.1150
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   82.9698   1.49367   0.80098   11.4290   0.04068   13.0751
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.8873   1.58212   0.80035   11.4500   0.04352   12.5254
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.7947   1.57713   0.75101   11.4762   0.04388   6.18422
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.7269   0.62563   0.28720   11.4918   0.01743   2.74119
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.3067   0.03082   0.01352   11.5118   0.00086   0.16091
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.8678   0.80541   0.33525   11.5265   0.02280   3.66043
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.0664   0.55630   0.22424   11.5434   0.01584   2.20808
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.6459   2.76271   1.87582   11.1579   0.06715   9.89746
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.2956   1.12303   0.66185   11.1952   0.02751   7.68909
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.5437   0.28306   0.15649   11.2042   0.00693   2.92656
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.6602   0.15226   0.09676   11.1650   0.00366   2.05446
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.5991   0.19795   0.13544   11.1468   0.00472   2.68810
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.3652   -0.2852   0.16273   11.1886   -0.0069   3.43886
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.5921   -0.3270   0.17749   11.1992   -0.0080   3.75612
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.5638   -0.0684   0.03501   11.2127   -0.0017   0.52330
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.4063   0.20722   0.10138   11.2251   0.00512   2.01412
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.2967   0.43005   0.19844   11.2436   0.01073   4.96642
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.6816   0.32464   0.13836   11.2678   0.00818   3.25643
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.5978   1.41039   0.57633   11.2855   0.03604   9.68941
<-------------------------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   93.1473   1.11183   0.44022   11.2930   0.02846   6.53248
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   109.936   -1.6731   1.04103   10.8264   -0.0343   10.8189
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.399   -1.8451   1.09462   10.8316   -0.0378   13.3581
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   110.831   -1.7311   0.92279   10.8477   -0.0358   16.9839
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   109.849   -0.5014   0.30983   10.8058   -0.0102   5.33023
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.408   -0.1421   0.09502   10.7900   -0.0029   1.64088
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.260   -0.0494   0.03544   10.7771  -0.00100   0.55329
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   108.999   0.14764   0.11513   10.7628   0.00296   1.67978
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.620   0.43204   0.36914   10.7493   0.00862   4.42923
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.705   0.39192   0.33486   10.7484   0.00782   3.88142
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.042   -0.5373   0.34145   10.7962   -0.0109   5.46576
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.356   -0.7469   0.44310   10.8099   -0.0152   8.02853
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.643   -0.8633   0.49572   10.8144   -0.0176   9.49150
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.067   -1.1061   0.58264   10.8331   -0.0228   11.0963
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   110.994   -0.9371   0.47138   10.8440   -0.0194   8.14719
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.475   -0.2561   0.12263   10.8553   -0.0054   2.07592
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.293   0.00964   0.00440   10.8682   0.00020   0.06760
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.588   -0.0262   0.01157   10.8743  -0.00055   0.15027
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.537   0.21866   0.09231   10.8850   0.00464   0.84511
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.323   1.38368   0.55525   10.9044   0.02979   6.53987
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.109   1.81908   0.70770   10.9113   0.03937   7.96962
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.247   -4.3918   2.57132   10.6886   -0.0835   13.3266
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.312   -5.0061   2.91187   10.6814   -0.0946   14.6996
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   121.816   -5.0760   2.65816   10.6986   -0.0967   17.6657
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.027   -3.6204   1.83143   10.6947   -0.0693   16.3601
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.330   -3.4980   1.63950   10.7076   -0.0674   13.8361
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.677   -1.1796   0.51252   10.7175   -0.0231   3.54157
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.235   -1.3878   0.58037   10.7229   -0.0272   5.91250
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.008   -2.4578   1.28709   10.6636   -0.0466   4.84205
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.121   -2.5968   1.44461   10.6493   -0.0489   7.39017
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.633   -2.1394   1.26922   10.6351   -0.0401   4.69219
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   119.941   -1.5912   1.01117   10.6232   -0.0297   3.73117
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.823   -1.4507   0.99257   10.6082   -0.0269   2.79746
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.334   -0.0941   0.07605   10.5820   -0.0017   0.22365
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.771   0.98112   0.84637   10.3872   0.01660   4.63311
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.755   0.32564   0.24330   10.4025   0.00554   1.37233
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.814   -0.4738   0.30989   10.4204   -0.0081   2.16281
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.059   -1.1512   0.68753   10.4280   -0.0197   3.59288
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.237   -2.0261   1.11324   10.4401   -0.0347   8.32179
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.515   -2.5439   1.25834   10.4512   -0.0438   9.10435
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.436   -1.7406   0.79902   10.4576   -0.0301   6.25845
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.198   -0.6019   0.25055   10.4691   -0.0105   2.28266
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.235   -0.7269   0.60370   10.0823   -0.0106   2.47172
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.749   -1.8428   1.29048   10.0990   -0.0270   7.01562
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.788   -2.4406   1.51854   10.1107   -0.0358   9.36108
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.173   -3.2254   1.79426   10.1213   -0.0475   7.19874

       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-tr300/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:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300/thermal-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300/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:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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




   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         2.46404          0.04404          0.03918           1.12
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 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         2.46418          0.00014          0.03953           0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 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         2.46418          0.00014          0.03953           0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 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   26.7415   2.85493   2.20697   13.5010   0.19023   63.2457   0.3230212
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.5413   3.07593   2.22378   13.5407   0.20904   63.3565   0.2995830
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.4840   3.19704   2.17072   13.5783   0.22111   60.9654   0.2780899
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.9866   3.91834   2.47245   13.6164   0.27828   65.3743   0.2537390
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.1818   2.94591   2.69772   13.2018   0.17339   106.637   0.3837318
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.3789   2.85226   2.41390   13.2321   0.16985   85.2407   0.3554858
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4079   3.01007   2.28729   13.2765   0.18299   35.2535   0.3166354
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4079   3.01007   2.28729   13.2765   0.18299   35.2535   0.3166354
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.1840   1.46785   1.41685   12.7410   0.07010   25.5455   0.4029324
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.5624   1.20693   1.04117   12.7766   0.05836   22.2223   0.3626963
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.6687   1.00491   0.79755   12.8155   0.04929   20.4629   0.3328906
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.2774   1.65173   1.21379   12.8378   0.08232   44.4168   0.3057874
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.1425   1.66080   1.15398   12.8715   0.08396   24.4702   0.2861330
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.2348   1.68279   1.11709   12.8895   0.08574   37.9744   0.2708758
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.4501   1.74842   1.07292   12.9194   0.09027   24.1641   0.2448866
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.9560   1.69968   0.95145   12.9529   0.08895   22.4723   0.2163595
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.1920   0.97606   0.91254   12.5913   0.04358   10.2849   0.3909572
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0534   0.94594   0.80822   12.6305   0.04293   10.5742   0.3587923
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.1664   0.82447   0.66021   12.6560   0.03778   9.02287   0.3355714
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.2989   1.60210   1.15825   12.7037   0.07546   32.0855   0.3000883
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.8458   1.01321   0.66275   12.7540   0.04846   15.0633   0.2658400
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.5069   1.40030   0.85342   12.7896   0.06824   23.1962   0.2428335
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.0400   1.89903   1.09040   12.8227   0.09432   26.0705   0.2240980
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.2583   1.74387   0.94652   12.8547   0.08765   22.3370   0.2072208
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.9464   2.12140   1.11091   12.8751   0.10797   24.9240   0.1968555
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.1092   2.08927   1.03347   12.9085   0.10779   20.7374   0.1810226
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.1572   3.08200   1.45213   12.9428   0.16308   34.9642   0.1683329
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.6668   2.66756   1.19386   12.9790   0.14267   28.9518   0.1555164
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.0784   0.10594   0.10226   12.2133   0.00401   1.05009   0.4029313
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.0635   0.21052   0.19478   12.2218   0.00799   3.64631   0.3887517
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.1730   0.12394   0.10589   12.2450   0.00475   2.37837   0.3600020
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.2681   -0.0397   0.03122   12.2750   -0.0015   0.88240   0.3303294
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.8306   0.31010   0.23365   12.2938   0.01216   5.92788   0.3148992
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.8624   0.30633   0.21285   12.3239   0.01216   4.92741   0.2865342
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.6579   0.56362   0.36334   12.3534   0.02271   6.82531   0.2610476
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.4806   0.73969   0.45391   12.3758   0.03013   6.56227   0.2446401
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.5025   0.71860   0.42350   12.3951   0.02950   6.14663   0.2318340
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.2623   0.98073   0.55246   12.4170   0.04073   10.5161   0.2182389
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.4670   0.76321   0.41425   12.4373   0.03191   7.92416   0.2071738
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.5451   0.69072   0.35751   12.4636   0.02919   7.02726   0.1935469
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.2135   1.07575   0.52630   12.4950   0.04621   10.6612   0.1781289
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.7944   1.42990   0.67018   12.5250   0.06241   12.6817   0.1668977
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.2135   -0.2154   0.19132   12.0959   -0.0077   2.50225   0.3737200
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.2294   -0.1731   0.13859   12.1252   -0.0063   1.85389   0.3361091
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.9551   -0.8699   0.66667   12.1386   -0.0316   9.83471   0.3205836
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.0626   -0.9361   0.68229   12.1545   -0.0343   12.3228   0.3030824
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.5492   -1.3129   0.87809   12.1828   -0.0485   16.9368   0.2734872
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.9153   -1.6076   1.02163   12.2009   -0.0597   20.9120   0.2564827
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.9174   -1.3770   0.83352   12.2130   -0.0515   19.5471   0.2408145
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.1104   -0.4442   0.25503   12.2324   -0.0169   6.63954   0.2243135
<-------------------------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   59.3819   -0.5817   0.31769   12.2516   -0.0222   6.54454   0.2090675
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.7113   -0.8933   0.46508   12.2754   -0.0344   12.1948   0.1953842
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.9083   -0.9741   0.48997   12.2895   -0.0377   9.95559   0.1856672
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.6169   -1.4957   0.70846   12.3165   -0.0584   14.5466   0.1696777
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.5445   -1.2554   0.57336   12.3319   -0.0494   9.81179   0.1603220
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.8376   -1.4538   0.63787   12.3536   -0.0576   7.22780   0.1500750
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.6700   1.10088   0.97803   11.8970   0.03666   11.2718   0.3737070
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.6633   0.93910   0.80237   11.9130   0.03146   9.24833   0.3594774
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.0989   0.38487   0.30545   11.9381   0.01298   4.46662   0.3332583
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.4840   -0.0487   0.03670   11.9557   -0.0016   0.51352   0.3145984
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9076   -0.4813   0.34240   11.9749   -0.0164   9.49201   0.2950619
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3841   -0.9134   0.61087   11.9951   -0.0313   16.3514   0.2738089
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.5618   -1.0830   0.69817   12.0085   -0.0372   18.6193   0.2614714
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.5566   -1.1005   0.67072   12.0314   -0.0382   16.3466   0.2430799
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.4849   -1.0270   0.59739   12.0508   -0.0360   18.9562   0.2284479
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.4082   -0.9263   0.51528   12.0697   -0.0327   16.4059   0.2148298
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.4283   -0.9761   0.51720   12.0935   -0.0348   16.6633   0.2005293
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.2958   -0.7311   0.36984   12.1124   -0.0263   9.55617   0.1873772
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.6239   -0.8576   0.40620   12.1398   -0.0312   12.6863   0.1698750
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.7774   -0.9175   0.41268   12.1657   -0.0338   7.09999   0.1566005
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.7686   -0.8512   0.36626   12.1902   -0.0317   9.49889   0.1462791
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.6082   -0.3797   0.15956   12.1935   -0.0142   3.57677   0.1407774
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.2619   0.00246   0.00099   12.2192   0.00009   0.03032   0.1317626
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.9212   0.18613   0.07402   12.2342   0.00711   1.82769   0.1288426
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.0766   -0.3173   0.25179   11.3403   -0.0082   2.65364   0.3332788
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.2889   -0.4543   0.33941   11.3527   -0.0118   3.45709   0.3114516
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.3703   0.55070   0.38870   11.3648   0.01450   4.25640   0.2915861
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.1734   0.07452   0.04804   11.3812   0.00197   0.62238   0.2610632
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.1741   0.22509   0.13908   11.3898   0.00598   2.43864   0.2475466
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.9381   0.50607   0.29825   11.4033   0.01355   4.54380   0.2322625
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.6191   0.84584   0.47648   11.4176   0.02284   8.98094   0.2185287
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.1840   1.27951   0.68614   11.4348   0.03490   11.2182   0.2037428
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.1158   1.35363   0.68476   11.4562   0.03729   10.7337   0.1871510
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.0390   1.33283   0.63468   11.4829   0.03715   5.23550   0.1696210
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.9810   0.37154   0.17056   11.4989   0.01037   1.63101   0.1607769
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.5735   -0.2360   0.10357   11.5193   -0.0066   1.23463   0.1502554
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   84.1506   0.52259   0.21753   11.5345   0.01483   2.37977   0.1380316
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.3593   0.26344   0.10619   11.5518   0.00752   1.04782   0.1308338
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.8085   2.60007   1.76540   11.1618   0.06326   9.32546   0.2739396
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.4861   0.93248   0.54955   11.1998   0.02287   6.39362   0.2318768
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.7482   0.07861   0.04346   11.2092   0.00193   0.81448   0.2129460
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.8348   -0.0223   0.01419   11.1692  -0.00054   0.30252   0.2570496
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.7596   0.03747   0.02563   11.1506   0.00089   0.50863   0.2819729
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.5623   -0.4824   0.27519   11.1934   -0.0117   5.82201   0.2225845
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.8006   -0.5355   0.29063   11.2043   -0.0131   6.15869   0.2075756
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.7866   -0.2912   0.14898   11.2181   -0.0072   2.23155   0.1903135
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.6405   -0.0270   0.01321   11.2309  -0.00067   0.26227   0.1783208
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.5467   0.18005   0.08308   11.2498   0.00450   2.08362   0.1632508
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.9545   0.05177   0.02206   11.2747   0.00131   0.51989   0.1441112
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.8839   1.12429   0.45942   11.2928   0.02878   7.73835   0.1345089
<-------------------------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   93.4434   0.81580   0.32301   11.3006   0.02092   4.80270   0.1276685
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.111   -1.8477   1.14963   10.8300   -0.0379   11.9603   0.2491765
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.583   -2.0294   1.20396   10.8355   -0.0417   14.7092   0.2342518
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.039   -1.9394   1.03381   10.8521   -0.0401   19.0491   0.2022997
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.024   -0.6774   0.41856   10.8094   -0.0138   7.20952   0.2478682
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.569   -0.3027   0.20242   10.7933   -0.0061   3.49895   0.2743445
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.408   -0.1974   0.14160   10.7801   -0.0040   2.21528   0.2985135
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.133   0.01348   0.01051   10.7655   0.00027   0.15369   0.3284949
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.740   0.31164   0.26627   10.7517   0.00622   3.19796   0.3617429
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.826   0.27154   0.23200   10.7508   0.00542   2.69020   0.3616577
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.212   -0.7076   0.44966   10.7997   -0.0144   7.20502   0.2570269
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.540   -0.9312   0.55245   10.8137   -0.0190   10.0209   0.2348375
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.835   -1.0546   0.60556   10.8183   -0.0216   11.6088   0.2246488
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.278   -1.3171   0.69382   10.8375   -0.0272   13.2291   0.1988975
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.216   -1.1596   0.58328   10.8487   -0.0240   10.0936   0.1858346
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.711   -0.4916   0.23533   10.8602   -0.0103   3.98901   0.1725332
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.541   -0.2387   0.10900   10.8735   -0.0050   1.67330   0.1604079
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.846   -0.2845   0.12543   10.8797   -0.0060   1.62939   0.1516338
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.808   -0.0525   0.02216   10.8908   -0.0011   0.20315   0.1408515
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.610   1.09643   0.43998   10.9105   0.02364   5.19044   0.1302488
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.407   1.52172   0.59202   10.9177   0.03299   6.67842   0.1237266
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.431   -4.5765   2.67947   10.6922   -0.0871   13.9019   0.2253888
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.498   -5.1920   3.01999   10.6850   -0.0982   15.2616   0.2230314
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.026   -5.2858   2.76802   10.7027   -0.1008   18.4175   0.1943674
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.246   -3.8389   1.94197   10.6989   -0.0735   17.3682   0.1861470
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.569   -3.7364   1.75121   10.7123   -0.0720   14.7980   0.1657014
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.938   -1.4398   0.62556   10.7226   -0.0282   4.32872   0.1464351
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.506   -1.6592   0.69389   10.7283   -0.0325   7.07942   0.1389933
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.218   -2.6678   1.39706   10.6676   -0.0506   5.26205   0.1879361
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.317   -2.7926   1.55353   10.6530   -0.0526   7.95610   0.2097873
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.815   -2.3212   1.37709   10.6385   -0.0435   5.09614   0.2242934
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.109   -1.7591   1.11788   10.6263   -0.0329   4.12899   0.2461615
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.977   -1.6047   1.09789   10.6111   -0.0298   3.09705   0.2627912
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.461   -0.2206   0.17829   10.5844   -0.0041   0.52496   0.3231387
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.886   0.86623   0.74726   10.3891   0.01467   4.09366   0.3615199
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.892   0.18898   0.14120   10.4048   0.00321   0.79655   0.3089335
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.974   -0.6338   0.41457   10.4232   -0.0108   2.89623   0.2642748
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.237   -1.3291   0.79381   10.4310   -0.0228   4.15205   0.2319698
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.433   -2.2221   1.22091   10.4435   -0.0381   9.13599   0.2091736
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.736   -2.7650   1.36772   10.4551   -0.0476   9.90685   0.1792339
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.677   -1.9816   0.90966   10.4618   -0.0343   7.13383   0.1602597
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.467   -0.8715   0.36277   10.4738   -0.0153   3.30957   0.1377208
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.351   -0.8428   0.69999   10.0840   -0.0123   2.86838   0.3435021
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.892   -1.9858   1.39061   10.1011   -0.0291   7.56523   0.2858659
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.953   -2.6055   1.62116   10.1132   -0.0383   10.0016   0.2469352
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.362   -3.4137   1.89905   10.1242   -0.0503   7.62627   0.2066002

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      CHI^2 (WEIGHTED)=   0.6274
      MAXIMUM DELTA-PRESSURE=-5.286


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-tr300/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:   300.00 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-tr300/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-errors-tr300/fitted.eos


EOSFIT-7.6>exit
