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

***** Running macro

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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-unit-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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.40301          0.03301          0.44134           0.07
 K0      1       113.27071         -2.21928         27.60947          -0.08
 Kp      1         5.03466          0.04467          0.49098           0.09
 Kpp     0        -0.05292  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.40339          0.00038          0.45392           0.00
 K0      1       113.26873         -0.00199         27.82267          -0.00
 Kp      1         5.03520          0.00054          0.50650           0.00
 Kpp     0        -0.05293  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.40339          0.00038          0.45392           0.00
 K0      1       113.26873         -0.00199         27.82267          -0.00
 Kp      1         5.03520          0.00054          0.50650           0.00
 Kpp     0        -0.05293  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE  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   40.5094   -1.5094   3.87026   12.5482   -0.0646   1.03482   1.0000000
  2  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8775   -0.5775   1.30354   12.3287   -0.0227   0.36958   1.0000000
  3  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.180   -0.8796   0.78325   10.5453   -0.0158   0.30075   1.0000000
  4  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.242   2.35825   1.80570   10.2378   0.03722   0.72453   1.0000000
  5  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.971   2.52927   1.70321   9.97486   0.03521   0.70350   1.0000000
  6  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.348   4.15199   2.43519   9.69153   0.05056   1.03805   1.0000000
  7  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.722   -4.2215   2.27576   9.51869   -0.0461   0.97300   1.0000000
  8  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.576   -0.3761   0.18973   9.38314   -0.0039   0.08271   1.0000000
  9  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.608   0.89180   0.41576   9.22172   0.00850   0.18414   1.0000000
 10  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.6773   1.22267   1.77456   11.5143   0.03439   0.59557   1.0000000
 11  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.2849   -1.4849   1.75110   11.1088   -0.0344   0.62106   1.0000000
 12  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.285   -1.0848   1.07192   10.7557   -0.0215   0.40023   1.0000000
 13  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3228   -0.0228   0.03241   11.4755  -0.00063   0.01090   1.0000000
 14  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6898   0.51017   1.18096   12.3726   0.02065   0.33326   1.0000000
 15  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.5067   1.79331   3.63755   12.1387   0.06641   1.08831   1.0000000
 16  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2792   -1.9792   3.51552   11.8960   -0.0643   1.08666   1.0000000
 17  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.0915   0.80849   1.37266   11.8119   0.02582   0.43626   1.0000000
 18  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3356   1.36444   2.10888   11.6347   0.04050   0.69371   1.0000000
 19  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3601   0.83990   1.24985   11.5623   0.02407   0.41547   1.0000000
 20  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.343   -1.7430   1.57597   10.5762   -0.0317   0.60144   1.0000000
 21  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.688   -2.5881   2.15493   10.4088   -0.0434   0.83812   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  21 DATA:
      MAXIMUM DELTA-PRESSURE=-4.222


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.5      97.3
    K0   :     -99.5     100.0     -99.0
    Kp   :      97.3     -99.0     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.20604 -12.57221   0.22378
    K0   : -12.57221 774.10120 -13.95688
    Kp   :   0.22378 -13.95688   0.25654

 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-unit-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:  113(28)           :Bulk modulus: units are GPa
      Kp:  5.0(5)            :dK/dP: dimensionless
     Kpp: -0.0529            :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-unit-tr300/cold-fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-unit-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:  113(28)           :Bulk modulus: units are GPa
      Kp:  5.0(5)            :dK/dP: dimensionless
     Kpp: -0.0529            :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    (    15.403):
    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:  15.4034           :Reference pressure volume: units are cm^3/mol
      K0:  113.269           :Bulk modulus: units are GPa
      Kp:  5.03520           :dK/dP: dimensionless
     Kpp: -0.0529            :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-unit-tr300-inputs/thermal.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-unit-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   26.6887   2.90771   2.24777   13.4967   0.19449   64.6623
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.4800   3.13727   2.26812   13.5357   0.21402   64.8650
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.4134   3.26763   2.21865   13.5726   0.22683   62.5427
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.9068   3.99815   2.52281   13.6097   0.28498   66.9486
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.1352   2.99251   2.74039   13.1984   0.17674   108.701
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.3215   2.90964   2.46246   13.2281   0.17385   87.2505
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.3356   3.08239   2.34224   13.2715   0.18800   36.2184
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.3356   3.08239   2.34224   13.2715   0.18800   36.2184
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.1059   1.54595   1.49223   12.7371   0.07401   26.9700
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.4686   1.30072   1.12209   12.7719   0.06304   24.0042
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5627   1.11088   0.88165   12.8102   0.05461   22.6710
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.1610   1.76813   1.29933   12.8319   0.08832   47.6496
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.0175   1.78586   1.24087   12.8649   0.09047   26.3689
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.1016   1.81598   1.20551   12.8825   0.09271   41.0646
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.3018   1.89674   1.16393   12.9115   0.09811   26.2647
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.7877   1.86798   1.04567   12.9439   0.09793   24.7413
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.0974   1.07069   1.00102   12.5870   0.04791   11.3053
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   43.9472   1.05218   0.89899   12.6256   0.04785   11.7843
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.0505   0.94041   0.75305   12.6506   0.04317   10.3109
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1697   1.73127   1.25164   12.6975   0.08170   34.7366
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.6976   1.16135   0.75965   12.7469   0.05564   17.2961
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.3466   1.56055   0.95109   12.7817   0.07618   25.8938
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.8694   2.06958   1.18832   12.8141   0.10295   28.4563
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.0752   1.92696   1.04590   12.8454   0.09699   24.7186
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.7565   2.31124   1.21033   12.8653   0.11780   27.1933
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.9058   2.29273   1.13412   12.8978   0.11845   22.7877
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.9456   3.29364   1.55185   12.9314   0.17450   37.4129
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.4403   2.89400   1.29520   12.9667   0.15496   31.4450
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   53.9622   0.22211   0.21440   12.2089   0.00841   2.20493
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   53.9418   0.33221   0.30738   12.2171   0.01264   5.76353
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.0400   0.25695   0.21954   12.2398   0.00986   4.93913
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.1223   0.10610   0.08346   12.2693   0.00412   2.36128
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.6789   0.46179   0.34794   12.2878   0.01812   8.83718
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.6967   0.47200   0.32796   12.3173   0.01876   7.59956
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.4789   0.74261   0.47873   12.3461   0.02995   9.00171
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.2923   0.92789   0.56940   12.3681   0.03783   8.23934
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.3059   0.91517   0.53935   12.3870   0.03761   7.83503
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.0566   1.18636   0.66830   12.4084   0.04931   12.7310
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.2526   0.97757   0.53060   12.4283   0.04090   10.1574
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.3195   0.91634   0.47430   12.4540   0.03874   9.32812
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.9751   1.31410   0.64291   12.4847   0.05649   13.0314
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.5462   1.67805   0.78649   12.5142   0.07328   14.8899
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.0773   -0.0792   0.07039   12.0910   -0.0028   0.92144
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.0777   -0.0214   0.01715   12.1197  -0.00078   0.23033
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.7949   -0.7097   0.54388   12.1328   -0.0258   8.03036
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   58.8937   -0.7673   0.55922   12.1483   -0.0281   10.1064
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.3638   -1.1275   0.75410   12.1759   -0.0417   14.5544
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.7193   -1.4116   0.89705   12.1936   -0.0525   18.3723
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7114   -1.1710   0.70884   12.2054   -0.0438   16.6315
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.8949   -0.2286   0.13128   12.2242   -0.0087   3.41999
<-------------------------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   59.1545   -0.3543   0.19350   12.2429   -0.0136   3.98777
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.4718   -0.6539   0.34044   12.2662   -0.0252   8.92940
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.6600   -0.7258   0.36508   12.2799   -0.0281   7.42039
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.3516   -1.2304   0.58280   12.3062   -0.0480   11.9673
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.2695   -0.9804   0.44774   12.3211   -0.0386   7.66301
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.5506   -1.1668   0.51194   12.3422   -0.0462   5.80064
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.5256   1.24532   1.10636   11.8921   0.04150   12.7584
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.5132   1.08921   0.93063   11.9079   0.03651   10.7333
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   62.9367   0.54711   0.43422   11.9326   0.01846   6.35369
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.3125   0.12284   0.09256   11.9499   0.00416   1.29627
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.7252   -0.2989   0.21267   11.9686   -0.0102   5.89915
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.1895   -0.7187   0.48066   11.9884   -0.0246   12.8717
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.3596   -0.8808   0.56784   12.0015   -0.0303   15.1489
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.3430   -0.8869   0.54051   12.0239   -0.0308   13.1767
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.2613   -0.8035   0.46735   12.0430   -0.0281   14.8330
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.1747   -0.6928   0.38538   12.0614   -0.0245   12.2725
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.1833   -0.7311   0.38738   12.0847   -0.0261   12.4818
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.0396   -0.4749   0.24026   12.1031   -0.0171   6.20796
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.3500   -0.5837   0.27646   12.1298   -0.0213   8.63288
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.4889   -0.6289   0.28290   12.1550   -0.0231   4.86641
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.4674   -0.5499   0.23663   12.1790   -0.0205   6.13501
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.3002   -0.0717   0.03012   12.1820   -0.0027   0.67519
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.9418   0.32256   0.13002   12.2070   0.01223   4.00700
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.5976   0.50968   0.20271   12.2219   0.01947   5.00457
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   83.8895   -0.1302   0.10330   11.3354   -0.0034   1.08886
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.0912   -0.2565   0.19168   11.3475   -0.0067   1.95158
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.1627   0.75832   0.53524   11.3594   0.01996   5.85829
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   83.9471   0.30085   0.19395   11.3752   0.00795   2.51088
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   83.9388   0.46049   0.28453   11.3835   0.01223   4.98655
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.6923   0.75192   0.44314   11.3968   0.02012   6.74552
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.3629   1.10197   0.62076   11.4107   0.02973   11.6910
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   82.9162   1.54729   0.82973   11.4275   0.04217   13.5552
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.8329   1.63654   0.82787   11.4485   0.04505   12.9660
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.7396   1.63221   0.77724   11.4746   0.04545   6.40585
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.6702   0.68234   0.31323   11.4902   0.01902   2.99200
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.2486   0.08889   0.03900   11.5102   0.00249   0.46441
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.8095   0.86372   0.35952   11.5249   0.02448   3.92924
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.0075   0.61523   0.24800   11.5417   0.01754   2.44455
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.5895   2.81908   1.91409   11.1565   0.06854   10.1030
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.2357   1.18292   0.69715   11.1937   0.02899   8.10198
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.4817   0.34507   0.19077   11.2027   0.00845   3.56711
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.6008   0.21168   0.13452   11.1636   0.00509   2.85814
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.5410   0.25610   0.17522   11.1454   0.00611   3.47846
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.3033   -0.2234   0.12745   11.1871   -0.0054   2.69522
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.5292   -0.2640   0.14330   11.1977   -0.0064   3.03279
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.4997   -0.0043   0.00222   11.2111  -0.00011   0.03332
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.3414   0.27212   0.13313   11.2235   0.00673   2.64635
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.2306   0.49618   0.22895   11.2419   0.01238   5.73116
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.6135   0.39273   0.16738   11.2661   0.00990   3.94114
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.5297   1.47849   0.60416   11.2838   0.03780   10.1622
<-------------------------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   93.0781   1.18108   0.46764   11.2912   0.03024   6.94276
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   109.872   -1.6088   1.00099   10.8251   -0.0329   10.3994
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.334   -1.7796   1.05575   10.8303   -0.0365   12.8790
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   110.763   -1.6628   0.88633   10.8463   -0.0344   16.3059
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   109.784   -0.4369   0.26995   10.8044   -0.0089   4.64233
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.345   -0.0795   0.05314   10.7888   -0.0016   0.91763
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.199   0.01164   0.00835   10.7758   0.00023   0.13037
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   108.939   0.20686   0.16131   10.7616   0.00415   2.35407
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.562   0.48947   0.41821   10.7482   0.00977   5.01767
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.648   0.44933   0.38391   10.7473   0.00896   4.44815
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   109.978   -0.4734   0.30087   10.7949   -0.0096   4.81497
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.290   -0.6813   0.40420   10.8086   -0.0139   7.32140
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.577   -0.7969   0.45757   10.8130   -0.0163   8.75854
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   110.998   -1.0372   0.54636   10.8317   -0.0214   10.4023
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   110.924   -0.8669   0.43607   10.8426   -0.0180   7.53440
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.404   -0.1844   0.08827   10.8538   -0.0039   1.49422
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.220   0.08285   0.03784   10.8667   0.00175   0.58083
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.514   0.04814   0.02123   10.8727   0.00102   0.27544
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.462   0.29444   0.12430   10.8834   0.00625   1.13846
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.246   1.46104   0.58629   10.9027   0.03144   6.90355
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.031   1.89740   0.73817   10.9096   0.04105   8.31115
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.183   -4.3283   2.53415   10.6873   -0.0822   13.1258
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.248   -4.9427   2.87502   10.6801   -0.0934   14.5045
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   121.750   -5.0095   2.62333   10.6972   -0.0953   17.4229
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   120.959   -3.5523   1.79701   10.6933   -0.0679   16.0425
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.260   -3.4273   1.60635   10.7062   -0.0659   13.5477
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.603   -1.1055   0.48033   10.7161   -0.0216   3.31738
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.159   -1.3123   0.54882   10.7214   -0.0257   5.58781
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   120.941   -2.3910   1.25210   10.6623   -0.0453   4.70747
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.056   -2.5319   1.40851   10.6480   -0.0476   7.20100
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.570   -2.0765   1.23188   10.6339   -0.0389   4.55077
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   119.880   -1.5300   0.97230   10.6220   -0.0286   3.58512
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.764   -1.3914   0.95197   10.6071   -0.0258   2.68145
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.279   -0.0384   0.03104   10.5810  -0.00071   0.09118
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.723   1.02953   0.88813   10.3864   0.01741   4.85719
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.704   0.37692   0.28162   10.4016   0.00640   1.58624
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.760   -0.4193   0.27426   10.4195   -0.0072   1.91265
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.002   -1.0947   0.65378   10.4270   -0.0187   3.41281
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.178   -1.9676   1.08111   10.4391   -0.0337   8.07323
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.453   -2.4822   1.22786   10.4501   -0.0426   8.87456
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.371   -1.6757   0.76922   10.4564   -0.0290   6.01890
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.128   -0.5322   0.22155   10.4679   -0.0093   2.01678
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.209   -0.7007   0.58201   10.0819   -0.0102   2.38018
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.719   -1.8132   1.26976   10.0985   -0.0265   6.89299
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.755   -2.4080   1.49827   10.1102   -0.0353   9.22252
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.138   -3.1899   1.77454   10.1207   -0.0469   7.10933

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-unit-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:  15.4034           :Reference pressure volume: units are cm^3/mol
      K0:  113.269           :Bulk modulus: units are GPa
      Kp:  5.03520           :dK/dP: dimensionless
     Kpp: -0.0529            :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-unit-tr300/thermal-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/reproduced-unit-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:  15.4034           :Reference pressure volume: units are cm^3/mol
      K0:  113.269           :Bulk modulus: units are GPa
      Kp:  5.03520           :dK/dP: dimensionless
     Kpp: -0.0529            :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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40339  [NOT REFINED]
 K0      0       113.26873  [NOT REFINED]
 Kp      0         5.03520  [NOT REFINED]
 Kpp     0        -0.05293  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.44856          0.02856          0.02908           0.98
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40339  [NOT REFINED]
 K0      0       113.26873  [NOT REFINED]
 Kp      0         5.03520  [NOT REFINED]
 Kpp     0        -0.05293  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.44884          0.00028          0.02904           0.01
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40339  [NOT REFINED]
 K0      0       113.26873  [NOT REFINED]
 Kp      0         5.03520  [NOT REFINED]
 Kpp     0        -0.05293  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.44884          0.00028          0.02904           0.01
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 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   26.7908   2.80565   2.16887   13.5033   0.18795   62.4876   1.0000000
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.5896   3.02766   2.18888   13.5429   0.20688   62.7018   1.0000000
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.5306   3.15048   2.13911   13.5803   0.21908   60.4077   1.0000000
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   26.0334   3.87149   2.44289   13.6182   0.27649   64.9535   1.0000000
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.2198   2.90790   2.66291   13.2032   0.17194   105.750   1.0000000
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.4136   2.81760   2.38456   13.2333   0.16856   84.5970   1.0000000
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4388   2.97912   2.26377   13.2775   0.18197   35.0555   1.0000000
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4388   2.97912   2.26377   13.2775   0.18197   35.0555   1.0000000
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.1841   1.46771   1.41671   12.7407   0.07033   25.6282   1.0000000
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.5570   1.21235   1.04585   12.7761   0.05882   22.3974   1.0000000
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.6595   1.01415   0.80488   12.8149   0.04991   20.7219   1.0000000
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.2662   1.66293   1.22202   12.8370   0.08317   44.8716   1.0000000
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.1293   1.67409   1.16321   12.8705   0.08492   24.7517   1.0000000
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.2190   1.69860   1.12759   12.8884   0.08684   38.4648   1.0000000
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.4295   1.76908   1.08559   12.9180   0.09165   24.5346   1.0000000
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.9284   1.72727   0.96690   12.9511   0.09070   22.9162   1.0000000
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.1777   0.99035   0.92591   12.5905   0.04435   10.4668   1.0000000
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0359   0.96348   0.82321   12.6296   0.04386   10.8018   1.0000000
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.1457   0.84523   0.67684   12.6549   0.03884   9.27752   1.0000000
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.2762   1.62476   1.17464   12.7024   0.07676   32.6386   1.0000000
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.8162   1.04278   0.68209   12.7525   0.05003   15.5510   1.0000000
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.4746   1.43254   0.87307   12.7878   0.07003   23.8037   1.0000000
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.0060   1.93303   1.10991   12.8207   0.09631   26.6204   1.0000000
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.2202   1.78199   0.96721   12.8525   0.08985   22.8977   1.0000000
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.9072   2.16055   1.13142   12.8728   0.11031   25.4653   1.0000000
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.0658   2.13265   1.05493   12.9059   0.11039   21.2364   1.0000000
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.1143   3.12488   1.47233   12.9400   0.16589   35.5668   1.0000000
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.6184   2.71591   1.21550   12.9760   0.14573   29.5726   1.0000000
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.0381   0.14619   0.14111   12.2117   0.00554   1.45262   1.0000000
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.0214   0.25261   0.23373   12.2202   0.00961   4.38583   1.0000000
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.1270   0.17001   0.14525   12.2432   0.00653   3.27079   1.0000000
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.2176   0.01084   0.00853   12.2730   0.00042   0.24165   1.0000000
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.7789   0.36182   0.27262   12.2918   0.01421   6.93004   1.0000000
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.8060   0.36274   0.25204   12.3216   0.01443   5.84775   1.0000000
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.5975   0.62397   0.40225   12.3509   0.02519   7.57266   1.0000000
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.4176   0.80268   0.49257   12.3731   0.03277   7.13660   1.0000000
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.4367   0.78435   0.46225   12.3923   0.03227   6.72341   1.0000000
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.1941   1.04893   0.59088   12.4141   0.04366   11.2720   1.0000000
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.3956   0.83456   0.45297   12.4342   0.03497   8.68437   1.0000000
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.4700   0.76583   0.39639   12.4604   0.03243   7.80753   1.0000000
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.1351   1.15413   0.56464   12.4915   0.04969   11.4634   1.0000000
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.7138   1.51046   0.70794   12.5214   0.06608   13.4260   1.0000000
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.1599   -0.1618   0.14376   12.0940   -0.0058   1.88333   1.0000000
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.1705   -0.1141   0.09140   12.1231   -0.0042   1.22497   1.0000000
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.8921   -0.8069   0.61840   12.1363   -0.0294   9.13852   1.0000000
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   58.9965   -0.8700   0.63413   12.1521   -0.0319   11.4720   1.0000000
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.4767   -1.2404   0.82961   12.1802   -0.0459   16.0296   1.0000000
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.8386   -1.5309   0.97290   12.1981   -0.0570   19.9479   1.0000000
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.8373   -1.2969   0.78505   12.2101   -0.0486   18.4425   1.0000000
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.0284   -0.3622   0.20795   12.2293   -0.0138   5.42334   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
                                                                          GPa                       cm^3/mol
 51  1    58.8002   1.83120   1930.00   150.000   12.2293   0.00340   59.2955   -0.4953   0.27047   12.2483   -0.0190   5.58147   1.0000000
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.6202   -0.8023   0.41770   12.2720   -0.0310   10.9712   1.0000000
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.8140   -0.8798   0.44254   12.2859   -0.0341   9.00693   1.0000000
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.5158   -1.3946   0.66056   12.3126   -0.0545   13.5854   1.0000000
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.4402   -1.1512   0.52574   12.3279   -0.0454   9.01229   1.0000000
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.7289   -1.3451   0.59015   12.3494   -0.0534   6.69833   1.0000000
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.6074   1.16346   1.03364   11.8948   0.03880   11.9289   1.0000000
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.5987   1.00368   0.85756   11.9108   0.03367   9.89829   1.0000000
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.0295   0.45429   0.36055   11.9357   0.01534   5.28052   1.0000000
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.4108   0.02455   0.01850   11.9532   0.00083   0.25913   1.0000000
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.8299   -0.4036   0.28715   11.9722   -0.0138   7.97123   1.0000000
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3015   -0.8307   0.55560   11.9923   -0.0285   14.8923   1.0000000
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.4763   -0.9975   0.64305   12.0056   -0.0343   17.1718   1.0000000
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.4671   -1.0110   0.61615   12.0283   -0.0352   15.0374   1.0000000
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.3920   -0.9341   0.54335   12.0476   -0.0328   17.2662   1.0000000
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.3119   -0.8300   0.46171   12.0663   -0.0294   14.7209   1.0000000
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.3280   -0.8758   0.46405   12.0899   -0.0313   14.9727   1.0000000
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.1919   -0.6272   0.31726   12.1086   -0.0226   8.20914   1.0000000
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.5134   -0.7471   0.35386   12.1358   -0.0272   11.0667   1.0000000
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.6617   -0.8017   0.36062   12.1615   -0.0295   6.21261   1.0000000
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.6486   -0.7312   0.31462   12.1858   -0.0272   8.17039   1.0000000
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.4862   -0.2577   0.10827   12.1889   -0.0096   2.43007   1.0000000
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.1364   0.12802   0.05160   12.2144   0.00486   1.59311   1.0000000
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.7951   0.31225   0.12418   12.2294   0.01195   3.07148   1.0000000
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   83.9789   -0.2195   0.17423   11.3377   -0.0057   1.83723   1.0000000
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.1869   -0.3523   0.26322   11.3500   -0.0092   2.68203   1.0000000
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.2650   0.65601   0.46302   11.3621   0.01728   5.07162   1.0000000
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.0603   0.18760   0.12094   11.3782   0.00496   1.56663   1.0000000
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.0576   0.34168   0.21112   11.3867   0.00908   3.70326   1.0000000
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.8176   0.62659   0.36928   11.4001   0.01678   5.62643   1.0000000
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.4948   0.97008   0.54646   11.4143   0.02620   10.3013   1.0000000
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.0556   1.40787   0.75497   11.4313   0.03841   12.3462   1.0000000
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.9817   1.48779   0.75262   11.4525   0.04100   11.8005   1.0000000
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.8986   1.47317   0.70151   11.4790   0.04107   5.78828   1.0000000
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.8357   0.51691   0.23729   11.4948   0.01443   2.26943   1.0000000
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.4223   -0.0849   0.03723   11.5151   -0.0024   0.44378   1.0000000
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.9937   0.67958   0.28288   11.5301   0.01928   3.09511   1.0000000
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.1981   0.42456   0.17114   11.5472   0.01212   1.68943   1.0000000
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.6954   2.71322   1.84222   11.1591   0.06601   9.73073   1.0000000
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.3597   1.05888   0.62405   11.1967   0.02597   7.25860   1.0000000
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.6148   0.21197   0.11719   11.2060   0.00519   2.19301   1.0000000
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.7145   0.09802   0.06229   11.1663   0.00236   1.32413   1.0000000
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.6454   0.15163   0.10375   11.1479   0.00362   2.06059   1.0000000
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.4316   -0.3517   0.20066   11.1902   -0.0085   4.24415   1.0000000
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.6649   -0.3997   0.21696   11.2010   -0.0097   4.59731   1.0000000
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.6447   -0.1493   0.07641   11.2146   -0.0037   1.14478   1.0000000
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.4939   0.11964   0.05853   11.2273   0.00296   1.16540   1.0000000
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.3933   0.33341   0.15384   11.2460   0.00833   3.85551   1.0000000
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.7912   0.21507   0.09166   11.2706   0.00543   2.16121   1.0000000
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.7160   1.29222   0.52804   11.2885   0.03307   8.89247   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
                                                                          GPa                       cm^3/mol
101  1    94.2592   2.52560   2550.00   150.000   11.3215   0.00436   93.2708   0.98834   0.39133   11.2961   0.02534   5.81701   1.0000000
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   109.985   -1.7224   1.07168   10.8274   -0.0353   11.1415   1.0000000
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.454   -1.8995   1.12692   10.8328   -0.0390   13.7577   1.0000000
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   110.898   -1.7983   0.95860   10.8492   -0.0372   17.6497   1.0000000
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   109.899   -0.5514   0.34073   10.8068   -0.0113   5.86355   1.0000000
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.450   -0.1840   0.12305   10.7909   -0.0037   2.12521   1.0000000
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.295   -0.0847   0.06076   10.7778   -0.0017   0.94918   1.0000000
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.027   0.11954   0.09322   10.7634   0.00240   1.36103   1.0000000
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.641   0.41111   0.35126   10.7497   0.00821   4.21610   1.0000000
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.726   0.37098   0.31697   10.7488   0.00740   3.67452   1.0000000
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.089   -0.5843   0.37131   10.7972   -0.0119   5.94597   1.0000000
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.410   -0.8013   0.47538   10.8110   -0.0164   8.61613   1.0000000
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.701   -0.9214   0.52908   10.8156   -0.0188   10.1352   1.0000000
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.135   -1.1746   0.61874   10.8345   -0.0242   11.7890   1.0000000
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.069   -1.0117   0.50892   10.8456   -0.0210   8.80041   1.0000000
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.557   -0.3377   0.16165   10.8570   -0.0071   2.73828   1.0000000
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.382   -0.0788   0.03600   10.8701   -0.0017   0.55226   1.0000000
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.682   -0.1200   0.05291   10.8763   -0.0025   0.68693   1.0000000
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.638   0.11790   0.04977   10.8872   0.00250   0.45636   1.0000000
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.433   1.27401   0.51124   10.9067   0.02745   6.02627   1.0000000
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.225   1.70379   0.66285   10.9138   0.03691   7.47171   1.0000000
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.303   -4.4486   2.60456   10.6897   -0.0846   13.4998   1.0000000
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.369   -5.0638   2.94541   10.6825   -0.0957   14.8699   1.0000000
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   121.886   -5.1461   2.69485   10.6999   -0.0980   17.9119   1.0000000
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.101   -3.6946   1.86897   10.6961   -0.0707   16.6985   1.0000000
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.415   -3.5825   1.67908   10.7093   -0.0690   14.1738   1.0000000
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.773   -1.2749   0.55393   10.7194   -0.0249   3.82935   1.0000000
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.336   -1.4891   0.62273   10.7249   -0.0292   6.34659   1.0000000
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.078   -2.5277   1.32369   10.6649   -0.0479   4.98040   1.0000000
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.184   -2.6594   1.47942   10.6504   -0.0501   7.56882   1.0000000
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.689   -2.1948   1.30210   10.6361   -0.0411   4.81341   1.0000000
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   119.990   -1.6393   1.04176   10.6241   -0.0306   3.84382   1.0000000
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.864   -1.4916   1.02054   10.6090   -0.0277   2.87612   1.0000000
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.361   -0.1208   0.09759   10.5825   -0.0022   0.28693   1.0000000
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.797   0.95474   0.82362   10.3877   0.01615   4.50616   1.0000000
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.793   0.28796   0.21516   10.4031   0.00489   1.21279   1.0000000
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.864   -0.5235   0.34241   10.4213   -0.0089   2.38928   1.0000000
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.118   -1.2105   0.72297   10.4290   -0.0207   3.77660   1.0000000
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.306   -2.0952   1.15122   10.4413   -0.0359   8.60210   1.0000000
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.597   -2.6262   1.29907   10.4526   -0.0452   9.39626   1.0000000
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.528   -1.8326   0.84126   10.4592   -0.0317   6.58815   1.0000000
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.304   -0.7078   0.29461   10.4709   -0.0124   2.68407   1.0000000
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.285   -0.7762   0.64470   10.0830   -0.0113   2.63697   1.0000000
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.812   -1.9063   1.33495   10.0999   -0.0279   7.24996   1.0000000
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.863   -2.5154   1.56508   10.1118   -0.0369   9.63920   1.0000000
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.261   -3.3126   1.84277   10.1226   -0.0487   7.38683   1.0000000

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      MAXIMUM DELTA-PRESSURE=-5.146


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00084

 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-unit-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:  15.4034           :Reference pressure volume: units are cm^3/mol
      K0:  113.269           :Bulk modulus: units are GPa
      Kp:  5.03520           :dK/dP: dimensionless
     Kpp: -0.0529            :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:  2.45(3)           :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-unit-tr300/fitted.eos


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


EOSFIT-7.6>exit
