***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/published-errors-tr298/run.mcr

***** Running macro

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


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


EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters


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


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

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

INPUT EOS>th

     Available thermal expansion equations are:
       1=Berman 1988,  2=Fei 1995,  3=Modified HP1998,  4=Kroll,  5=Salje low-T,
     Available thermal-pressure EoS are:
       6=HP Thermal Pressure,  7=Mie-Gruneisen-Debye,  8=Einstein Oscillator,

     Input choice (0 for none, space for no change):0
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 

INPUT EOS>pr

     Available equations of state are:
     1=Murnaghan, 2=Birch-Murnaghan, 3=Vinet, 4=Natural Strain, 5=Tait, 6=APL, 7=Kumar,

     Input choice (0 for none, space for no change):2

INPUT ORDER OF EOS (2,3,4):3


INPUT EOS PARAMETERS, <CR> FOR NO CHANGE:
          VALUE OF V0    (    15.370):15.4
          VALUE OF K0    (   115.490):115.5
          VALUE OF Kp    (     4.990):4.99
 
 
  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:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :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/published-errors-tr298-inputs/cold.dat


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



        The title on the file is:
             The data in the file is for:T  ,P  ,V
               with esds in the file for:T  ,P  ,V

Only data available is for V: This will be selected

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

  THE  21 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   41.0530   -2.0530   5.26418   12.5709   -0.0873   1.39832
  2  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   45.4691   -1.1691   2.63906   12.3517   -0.0458   0.74380
  3  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   114.356   -2.0564   1.83118   10.5664   -0.0369   0.70164
  4  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   129.518   1.08211   0.82857   10.2580   0.01706   0.33198
  5  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   147.354   1.14641   0.77199   9.99413   0.01594   0.31853
  6  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   167.842   2.65804   1.55896   9.70974   0.03235   0.66410
  7  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   191.329   -5.8293   3.14248   9.53622   -0.0636   1.34317
  8  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   200.224   -2.0235   1.02095   9.40012   -0.0209   0.44470
  9  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   215.319   -0.8190   0.38182   9.23802   -0.0078   0.16909
 10  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   68.4947   0.40534   0.58830   11.5373   0.01136   0.19665
 11  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   87.2615   -2.4615   2.90272   11.1313   -0.0568   1.02640
 12  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   103.384   -2.1843   2.15843   10.7774   -0.0431   0.80393
 13  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   71.1640   -0.8640   1.22902   11.4985   -0.0236   0.41169
 14  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   43.2576   -0.0576   0.13341   12.3956   -0.0023   0.03741
 15  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   48.1264   1.17360   2.38053   12.1619   0.04322   0.70827
 16  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   59.0081   -2.7081   4.81021   11.9193   -0.0875   1.47968
 17  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.8186   0.08137   0.13815   11.8352   0.00259   0.04370
 18  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   64.1128   0.58720   0.90757   11.6578   0.01735   0.29730
 19  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   67.1654   0.03457   0.05144   11.5853   0.00099   0.01705
 20  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   113.514   -2.9142   2.63487   10.5974   -0.0529   1.00341
 21  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   123.928   -3.8285   3.18773   10.4295   -0.0641   1.23763

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/published-errors-tr298/cold-fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :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 save this EoS to file (Y/N) <Y>?y


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


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


EOSFIT-7.6>clear

*****WARNING: This command will delete all of your data loaded in EosFit

Are you sure you want to clear all data? (Y/N) <N>?y
     All data has been cleared from EosFit
     The datafiles have not been changed

EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 

INPUT EOS>th

     Available thermal expansion equations are:
       1=Berman 1988,  2=Fei 1995,  3=Modified HP1998,  4=Kroll,  5=Salje low-T,
     Available thermal-pressure EoS are:
       6=HP Thermal Pressure,  7=Mie-Gruneisen-Debye,  8=Einstein Oscillator,

     Input choice (0 for none, space for no change):7

INPUT THERMAL PARAMETERS FOR Mie-Gruneisen-Debye <CR> FOR NO CHANGE:

    Reference temperature ( 298.0K):298

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    15.400):
    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:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :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:  2.42000           :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/published-errors-tr298-inputs/thermal.dat


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



        The title on the file is:
             The data in the file is for:T  ,P  ,V
               with esds in the file for:T  ,P  ,V

Only data available is for V: This will be selected

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

  THE 146 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.9664   2.63005   2.03313   13.5170   0.17423   57.9269
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.7460   2.87128   2.07583   13.5558   0.19396   58.7864
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.6697   3.01136   2.04465   13.5924   0.20697   57.0679
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   26.1446   3.76031   2.37273   13.6294   0.26532   62.3307
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.4789   2.64887   2.42570   13.2200   0.15511   95.3939
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.6595   2.57164   2.17640   13.2496   0.15232   76.4475
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.6614   2.75653   2.09463   13.2928   0.16665   32.1047
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.6614   2.75653   2.09463   13.2928   0.16665   32.1047
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.5802   1.07168   1.03444   12.7601   0.05095   18.5645
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.9372   0.83213   0.71785   12.7949   0.04004   15.2476
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   41.0242   0.64940   0.51540   12.8331   0.03169   13.1568
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.6092   1.31991   0.96995   12.8547   0.06545   35.3100
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.4574   1.34593   0.93519   12.8877   0.06768   19.7259
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.5369   1.38072   0.91657   12.9053   0.06997   30.9892
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.7291   1.46942   0.90170   12.9342   0.07544   20.1936
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   41.2077   1.44798   0.81056   12.9665   0.07533   19.0313
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.6160   0.55214   0.51621   12.6103   0.02454   5.79161
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.4561   0.54328   0.46418   12.6489   0.02454   6.04436
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.5544   0.43649   0.34953   12.6738   0.01991   4.75413
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.6524   1.24857   0.90266   12.7207   0.05851   24.8780
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   44.1748   0.68422   0.44755   12.7699   0.03255   10.1184
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.8103   1.09683   0.66847   12.8047   0.05316   18.0684
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.3191   1.61998   0.93017   12.8370   0.08000   22.1130
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.5189   1.48333   0.80511   12.8682   0.07411   18.8877
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   43.1905   1.87726   0.98307   12.8881   0.09496   21.9226
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.3321   1.86638   0.92322   12.9206   0.09570   18.4102
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.3512   2.88803   1.36074   12.9541   0.15184   32.5530
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.8425   2.49184   1.11522   12.9893   0.13239   26.8648
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.5925   -0.4082   0.39397   12.2326   -0.0154   4.02958
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.5687   -0.2947   0.27268   12.2409   -0.0111   5.08403
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.6615   -0.3645   0.31143   12.2636   -0.0139   6.96607
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.7374   -0.5090   0.40039   12.2931   -0.0196   11.2630
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   54.2851   -0.1444   0.10882   12.3116   -0.0056   2.74746
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   54.2949   -0.1262   0.08766   12.3410   -0.0050   2.01918
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   54.0663   0.15518   0.10004   12.3698   0.00622   1.86966
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.8718   0.34845   0.21382   12.3918   0.01412   3.07540
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.8805   0.34053   0.20069   12.4107   0.01391   2.89798
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.6226   0.62045   0.34951   12.4321   0.02563   6.61748
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.8156   0.41460   0.22503   12.4519   0.01724   4.28180
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.8764   0.35944   0.18605   12.4777   0.01510   3.63660
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.5194   0.76980   0.37662   12.5083   0.03288   7.58600
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   53.0787   1.14561   0.53694   12.5377   0.04971   10.1004
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.7444   -0.7463   0.66303   12.1149   -0.0267   8.63595
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.7362   -0.6799   0.54443   12.1435   -0.0246   7.25038
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.4569   -1.3717   1.05126   12.1566   -0.0497   15.4383
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.5519   -1.4255   1.03897   12.1722   -0.0519   18.6786
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   60.0183   -1.7820   1.19181   12.1998   -0.0655   22.8793
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   60.3718   -2.0642   1.31174   12.2175   -0.0763   26.7203
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   60.3584   -1.8180   1.10048   12.2292   -0.0676   25.6808
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.5268   -0.8606   0.49414   12.2480   -0.0325   12.7993
<-------------------------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   59.7827   -0.9825   0.53654   12.2667   -0.0374   10.9960
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   60.0970   -1.2790   0.66589   12.2900   -0.0490   17.3666
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   60.2821   -1.3479   0.67804   12.3037   -0.0519   13.7031
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.9723   -1.8510   0.87676   12.3300   -0.0718   17.9009
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.8835   -1.5944   0.72818   12.3449   -0.0624   12.3901
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   61.1611   -1.7773   0.77979   12.3660   -0.0700   8.78416
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   63.2378   0.53311   0.47362   11.9159   0.01768   5.43581
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   63.2222   0.38017   0.32482   11.9318   0.01268   3.72816
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.6439   -0.1601   0.12705   11.9564   -0.0054   1.85064
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   64.0189   -0.5836   0.43974   11.9737   -0.0197   6.12662
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   64.4305   -1.0042   0.71442   11.9925   -0.0340   19.7171
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.8933   -1.4226   0.95143   12.0123   -0.0485   25.3509
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   65.0613   -1.5826   1.02021   12.0254   -0.0542   27.0814
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   65.0384   -1.5823   0.96436   12.0478   -0.0547   23.3919
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.9505   -1.4927   0.86825   12.0669   -0.0520   27.4182
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.8577   -1.3757   0.76531   12.0853   -0.0484   24.2453
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.8601   -1.4079   0.74601   12.1086   -0.0500   23.9140
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.7087   -1.1440   0.57872   12.1270   -0.0410   14.8748
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   65.0127   -1.2464   0.59036   12.1537   -0.0451   18.3392
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   65.1452   -1.2853   0.57812   12.1789   -0.0470   9.89105
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   65.1162   -1.1988   0.51582   12.2029   -0.0443   13.3022
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.9433   -0.7148   0.30034   12.2059   -0.0266   6.69357
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.5739   -0.3095   0.12477   12.2309   -0.0117   3.82290
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   64.2235   -0.1162   0.04620   12.2458   -0.0044   1.13495
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.7915   -1.0321   0.81915   11.3587   -0.0266   8.59941
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.9904   -1.1557   0.86351   11.3708   -0.0300   8.76121
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   84.0492   -0.1281   0.09045   11.3827   -0.0034   0.98683
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.8325   -0.5846   0.37686   11.3986   -0.0154   4.86038
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.8201   -0.4209   0.26004   11.4069   -0.0111   4.54090
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   84.5668   -0.1227   0.07228   11.4202   -0.0033   1.09574
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   84.2299   0.23502   0.13239   11.4342   0.00632   2.48429
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.7738   0.68973   0.36987   11.4510   0.01873   6.02091
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.6830   0.78646   0.39785   11.4719   0.02157   6.20823
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.5812   0.79057   0.37646   11.4981   0.02193   3.09104
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   84.5155   -0.1629   0.07477   11.5138   -0.0045   0.71132
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   85.0928   -0.7554   0.33142   11.5338   -0.0211   3.93147
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   84.6422   0.03099   0.01290   11.5485   0.00087   0.14037
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.8371   -0.2144   0.08641   11.5654   -0.0061   0.84857
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   90.5278   1.88083   1.27704   11.1795   0.04558   6.71878
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   92.1751   0.24348   0.14349   11.2168   0.00595   1.66198
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   93.4253   -0.5986   0.33092   11.2258   -0.0146   6.16957
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   93.5586   -0.7461   0.47412   11.1866   -0.0179   10.0415
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   93.5045   -0.7074   0.48400   11.1684   -0.0168   9.57717
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   94.2569   -1.1770   0.67149   11.2101   -0.0284   14.1472
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   94.4796   -1.2145   0.65920   11.2208   -0.0295   13.9089
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   94.4436   -0.9482   0.48518   11.2342   -0.0232   7.23492
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   94.2788   -0.6653   0.32548   11.2466   -0.0164   6.44797
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   94.1601   -0.4334   0.19997   11.2651   -0.0108   4.98938
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   94.5360   -0.5298   0.22578   11.2893   -0.0133   5.29954
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   93.4370   0.57125   0.23343   11.3070   0.01455   3.91264
<-------------------------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   93.9855   0.27367   0.10836   11.3145   0.00698   1.60345
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.963   -2.7004   1.68022   10.8473   -0.0551   17.4130
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   111.425   -2.8707   1.70308   10.8525   -0.0587   20.7258
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.847   -2.7475   1.46453   10.8686   -0.0566   26.8769
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.874   -1.5273   0.94370   10.8266   -0.0311   16.1890
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   110.439   -1.1727   0.78431   10.8109   -0.0237   13.5049
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   110.296   -1.0856   0.77851   10.7979   -0.0218   12.1348
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   110.040   -0.8940   0.69710   10.7837   -0.0179   10.1469
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   109.666   -0.6140   0.52457   10.7702   -0.0122   6.27932
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   109.752   -0.6547   0.55938   10.7693   -0.0130   6.46604
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   111.072   -1.5675   0.99614   10.8170   -0.0317   15.9013
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   111.381   -1.7721   1.05135   10.8308   -0.0361   18.9961
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   111.667   -1.8870   1.08349   10.8352   -0.0385   20.6890
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   112.083   -2.1227   1.11813   10.8539   -0.0436   21.2343
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   112.004   -1.9473   0.97951   10.8648   -0.0402   16.8808
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   111.475   -1.2557   0.60115   10.8761   -0.0262   10.1476
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   111.285   -0.9819   0.44844   10.8890   -0.0206   6.85411
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   111.577   -1.0148   0.44743   10.8951   -0.0213   5.78771
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   111.519   -0.7629   0.32208   10.9058   -0.0161   2.94148
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   110.287   0.41952   0.16835   10.9251   0.00901   1.97714
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   110.067   0.86171   0.33524   10.9321   0.01860   3.76491
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   121.345   -5.4897   3.21414   10.7092   -0.1041   16.6121
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   122.417   -6.1110   3.55458   10.7019   -0.1152   17.8949
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.913   -6.1724   3.23232   10.7191   -0.1172   21.4214
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   122.113   -4.7065   2.38085   10.7152   -0.0898   21.2089
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   122.409   -4.5761   2.14478   10.7282   -0.0879   18.0497
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   120.732   -2.2344   0.97080   10.7380   -0.0435   6.68927
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   121.288   -2.4408   1.02076   10.7434   -0.0476   10.3691
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   122.099   -3.5482   1.85809   10.6841   -0.0671   6.97107
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   122.219   -3.6953   2.05567   10.6697   -0.0694   10.4874
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   121.735   -3.2416   1.92312   10.6556   -0.0606   7.08974
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   121.046   -2.6956   1.71303   10.6437   -0.0502   6.30338
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.934   -2.5616   1.75257   10.6287   -0.0474   4.92590
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   119.449   -1.2084   0.97643   10.6025   -0.0222   2.86403
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   128.960   -0.2082   0.17961   10.4073   -0.0035   0.98070
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   129.940   -0.8594   0.64213   10.4226   -0.0146   3.61165
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.995   -1.6543   1.08209   10.4405   -0.0282   7.53263
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   132.239   -2.3315   1.39246   10.4481   -0.0398   7.25639
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   133.416   -3.2057   1.76136   10.4602   -0.0548   13.1309
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   134.691   -3.7199   1.84006   10.4713   -0.0638   13.2764
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   134.601   -2.9057   1.33386   10.4776   -0.0501   10.4192
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   134.347   -1.7507   0.72872   10.4891   -0.0305   6.62080
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   150.579   -2.0705   1.71967   10.1017   -0.0301   7.02362
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   152.089   -3.1831   2.22904   10.1185   -0.0464   12.0865
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   153.124   -3.7771   2.35011   10.1302   -0.0553   14.4492
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   154.508   -4.5596   2.53648   10.1408   -0.0669   10.1502

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/published-errors-tr298/thermal-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :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:  2.42000           :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/published-errors-tr298/thermal-initial.eos


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


EOSFIT-7.6>fit
     146 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :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:  2.42000           :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        15.40000  [NOT REFINED]
 K0      0       115.50000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.29019         -0.12981          0.03924          -3.31
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.85 (ESD'S NOT RESCALED)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40000  [NOT REFINED]
 K0      0       115.50000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.29004         -0.00016          0.03824          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.80 (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        15.40000  [NOT REFINED]
 K0      0       115.50000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.29004         -0.00016          0.03824          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.80 (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   26.5049   3.09150   2.38984   13.4878   0.20344   67.6357   0.3450342
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.2505   3.36674   2.43402   13.5240   0.22579   68.4335   0.3184602
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.1403   3.54075   2.40410   13.5579   0.24146   66.5790   0.2943085
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.5724   4.33254   2.73381   13.5916   0.30312   71.2089   0.2671957
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.0959   3.03179   2.77637   13.1985   0.17662   108.625   0.4149610
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.2431   2.98807   2.52883   13.2259   0.17600   88.3317   0.3822032
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.1944   3.22355   2.44951   13.2658   0.19366   37.3083   0.3377211
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.1944   3.22355   2.44951   13.2658   0.19366   37.3083   0.3377211
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.2255   1.42632   1.37676   12.7435   0.06752   24.6058   0.4371847
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.5369   1.23247   1.06321   12.7759   0.05903   22.4787   0.3903613
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5862   1.08741   0.86303   12.8120   0.05280   21.9215   0.3561339
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.1330   1.79608   1.31987   12.8316   0.08856   47.7834   0.3253530
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   39.9516   1.85172   1.28663   12.8628   0.09257   26.9796   0.3032217
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.0058   1.91177   1.26910   12.8790   0.09628   42.6419   0.2861682
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.1518   2.04679   1.25601   12.9053   0.10437   27.9386   0.2573421
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.5714   2.08424   1.16672   12.9342   0.10762   27.1903   0.2260460
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.2517   0.91639   0.85676   12.5943   0.04057   9.57355   0.4230727
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0542   0.94522   0.80761   12.6310   0.04251   10.4690   0.3857864
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.1232   0.86766   0.69480   12.6544   0.03938   9.40485   0.3591370
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1701   1.73082   1.25131   12.6985   0.08068   34.3036   0.3188927
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.6382   1.22083   0.79856   12.7448   0.05773   17.9456   0.2805368
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.2312   1.67596   1.02143   12.7772   0.08070   27.4313   0.2550677
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.7015   2.23757   1.28478   12.8073   0.10974   30.3318   0.2344933
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   42.8633   2.13888   1.16092   12.8363   0.10608   27.0345   0.2160902
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.5093   2.55853   1.33982   12.8547   0.12843   29.6487   0.2048490
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.6085   2.58995   1.28114   12.8846   0.13170   25.3376   0.1877663
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.5886   3.65065   1.72006   12.9157   0.19026   40.7904   0.1741572
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.0378   3.29657   1.47537   12.9482   0.17352   35.2112   0.1604779
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.2477   -0.0633   0.06115   12.2196   -0.0024   0.62380   0.4368358
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.2074   0.06668   0.06170   12.2273   0.00251   1.14670   0.4203233
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.2669   0.03006   0.02568   12.2486   0.00114   0.57155   0.3870447
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.3054   -0.0769   0.06053   12.2764   -0.0030   1.69592   0.3530581
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.8319   0.30884   0.23270   12.2940   0.01200   5.85115   0.3355346
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.7998   0.36899   0.25639   12.3215   0.01451   5.87789   0.3035783
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.5289   0.69253   0.44645   12.3484   0.02762   8.30137   0.2751585
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.3048   0.91542   0.56175   12.3690   0.03689   8.03495   0.2570080
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.2883   0.93280   0.54974   12.3867   0.03788   7.89186   0.2429243
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.0005   1.24247   0.69990   12.4067   0.05102   13.1714   0.2280585
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.1684   1.06181   0.57632   12.4253   0.04388   10.8958   0.2160114
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.1954   1.04045   0.53853   12.4494   0.04343   10.4560   0.2012482
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.7958   1.49344   0.73065   12.4779   0.06334   14.6114   0.1846407
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.3207   1.90353   0.89217   12.5055   0.08198   16.6566   0.1726066
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.3694   -0.3712   0.32981   12.1014   -0.0132   4.28093   0.4027967
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.3154   -0.2591   0.20748   12.1283   -0.0093   2.75218   0.3595848
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.0158   -0.9306   0.71319   12.1405   -0.0336   10.4301   0.3419134
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.0858   -0.9594   0.69924   12.1551   -0.0348   12.5165   0.3221318
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.5064   -1.2702   0.84950   12.1807   -0.0465   16.2307   0.2889590
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.8309   -1.5232   0.96798   12.1972   -0.0560   19.6189   0.2700701
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7880   -1.2476   0.75522   12.2077   -0.0462   17.5305   0.2527776
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.9221   -0.2559   0.14692   12.2251   -0.0096   3.78410   0.2346805
<-------------------------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   59.1445   -0.3443   0.18800   12.2423   -0.0130   3.83067   0.2180565
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.4252   -0.6073   0.31614   12.2641   -0.0231   8.19429   0.2032250
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.5851   -0.6509   0.32743   12.2767   -0.0249   6.57490   0.1927379
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.2293   -1.1080   0.52483   12.3008   -0.0427   10.6421   0.1755710
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.1108   -0.8217   0.37528   12.3145   -0.0319   6.33968   0.1655751
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.3547   -0.9709   0.42599   12.3339   -0.0380   4.76287   0.1546616
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.8658   0.90506   0.80407   11.9037   0.02992   9.19798   0.4026969
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.8337   0.76870   0.65678   11.9189   0.02555   7.51267   0.3862928
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.2224   0.26136   0.20743   11.9423   0.00874   3.00849   0.3562817
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.5728   -0.1375   0.10357   11.9587   -0.0046   1.43726   0.3350874
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9554   -0.5291   0.37644   11.9763   -0.0179   10.3455   0.3130769
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3851   -0.9144   0.61155   11.9948   -0.0310   16.2228   0.2892959
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.5323   -1.0535   0.67917   12.0071   -0.0359   17.9461   0.2755789
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.4758   -1.0197   0.62147   12.0282   -0.0351   15.0011   0.2552537
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.3584   -0.9006   0.52384   12.0461   -0.0312   16.4566   0.2391888
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.2360   -0.7541   0.41949   12.0633   -0.0264   13.2185   0.2243167
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.2047   -0.7525   0.39874   12.0852   -0.0266   12.7090   0.2087854
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.0194   -0.4548   0.23004   12.1022   -0.0162   5.87760   0.1945745
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.2729   -0.5066   0.23997   12.1268   -0.0182   7.40686   0.1757811
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.3633   -0.5033   0.22639   12.1502   -0.0183   3.84689   0.1616064
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.2961   -0.3787   0.16293   12.1725   -0.0139   4.17144   0.1506455
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.1018   0.12666   0.05322   12.1746   0.00468   1.17769   0.1448183
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.6940   0.57042   0.22993   12.1979   0.02134   6.99287   0.1353008
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.3305   0.77679   0.30894   12.2121   0.02928   7.52499   0.1322240
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.3846   -0.6252   0.49621   11.3481   -0.0161   5.19338   0.3560569
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.5547   -0.7200   0.53797   11.3594   -0.0186   5.44157   0.3313290
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.5838   0.33719   0.23799   11.3705   0.00881   2.58676   0.3090106
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.3178   -0.0699   0.04505   11.3850   -0.0018   0.57962   0.2750140
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.2804   0.11887   0.07345   11.3926   0.00313   1.27746   0.2600922
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.9977   0.44651   0.26315   11.4050   0.01186   3.97499   0.2432922
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.6312   0.83373   0.46966   11.4182   0.02232   8.77507   0.2282919
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.1412   1.32233   0.70910   11.4339   0.03575   11.4904   0.2122180
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.0083   1.46114   0.73915   11.4536   0.03988   11.4793   0.1942920
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.8602   1.51164   0.71983   11.4783   0.04172   5.88008   0.1754537
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.7656   0.58698   0.26946   11.4930   0.01622   2.55054   0.1660186
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.3055   0.03203   0.01405   11.5118   0.00089   0.16589   0.1548357
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.8080   0.86520   0.36014   11.5251   0.02428   3.89755   0.1418892
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   83.9734   0.64928   0.26172   11.5410   0.01832   2.55395   0.1342921
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   90.0461   2.36246   1.60406   11.1680   0.05707   8.41228   0.2891759
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.6114   0.80722   0.47573   11.2031   0.01964   5.49053   0.2428394
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.8207   0.00608   0.00336   11.2110   0.00015   0.06200   0.2221901
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   93.0416   -0.2291   0.14561   11.1741   -0.0055   3.07285   0.2705471
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   93.0290   -0.2319   0.15869   11.1570   -0.0055   3.12888   0.2982245
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.6738   -0.5938   0.33879   11.1960   -0.0143   7.11010   0.2326900
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.8632   -0.5981   0.32461   11.2057   -0.0145   6.82174   0.2163559
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.7853   -0.2899   0.14831   11.2180   -0.0071   2.20240   0.1976806
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.5868   0.02679   0.01311   11.2296   0.00065   0.25739   0.1847894
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.4217   0.30504   0.14075   11.2467   0.00755   3.49565   0.1686692
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.7305   0.27576   0.11753   11.2691   0.00689   2.74414   0.1483266
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.5926   1.41560   0.57846   11.2857   0.03586   9.64300   0.1381755
<-------------------------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   93.1120   1.14718   0.45422   11.2924   0.02911   6.68201   0.1309675
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.446   -2.1827   1.35811   10.8366   -0.0444   14.0315   0.2617619
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.878   -2.3243   1.37891   10.8412   -0.0474   16.7265   0.2453773
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.230   -2.1306   1.13570   10.8557   -0.0438   20.7672   0.2105984
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.352   -1.0054   0.62122   10.8159   -0.0204   10.6247   0.2603437
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.962   -0.6960   0.46548   10.8012   -0.0140   7.99209   0.2896324
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.856   -0.6458   0.46315   10.7890   -0.0130   7.19968   0.3166057
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.641   -0.4950   0.38601   10.7757   -0.0099   5.60540   0.3503877
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   109.307   -0.2555   0.21830   10.7630   -0.0051   2.60805   0.3882467
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   109.393   -0.2963   0.25316   10.7621   -0.0059   2.91983   0.3881453
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.567   -1.0623   0.67508   10.8068   -0.0214   10.7447   0.2704406
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.835   -1.2257   0.72716   10.8196   -0.0249   13.0960   0.2460328
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   111.100   -1.3200   0.75791   10.8236   -0.0268   14.4242   0.2348926
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.458   -1.4976   0.78886   10.8410   -0.0306   14.9275   0.2069204
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.345   -1.2887   0.64825   10.8511   -0.0265   11.1299   0.1928329
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.778   -0.5591   0.26766   10.8615   -0.0116   4.50078   0.1785638
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.550   -0.2475   0.11302   10.8736   -0.0052   1.71995   0.1656151
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.813   -0.2511   0.11073   10.8790   -0.0053   1.42637   0.1562801
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.717   0.03857   0.01628   10.8888   0.00081   0.14806   0.1448445
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.438   1.26823   0.50892   10.9071   0.02709   5.94796   0.1336700
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.188   1.74007   0.67697   10.9133   0.03737   7.56458   0.1268098
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.796   -4.9415   2.89316   10.6985   -0.0934   14.9072   0.2355614
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.865   -5.5594   3.23369   10.6912   -0.1045   16.2293   0.2329888
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.291   -5.5505   2.90661   10.7069   -0.1050   19.1969   0.2019525
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.466   -4.0590   2.05329   10.7026   -0.0772   18.2260   0.1931290
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.703   -3.8703   1.81398   10.7143   -0.0740   15.2076   0.1712247
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.962   -1.4646   0.63633   10.7229   -0.0284   4.36681   0.1507284
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.485   -1.6378   0.68494   10.7276   -0.0318   6.92829   0.1428803
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.476   -2.9257   1.53210   10.6721   -0.0551   5.72842   0.1949062
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.639   -3.1144   1.73255   10.6586   -0.0583   8.81068   0.2185933
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   121.196   -2.7019   1.60295   10.6453   -0.0503   5.89164   0.2342686
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.547   -2.1968   1.39605   10.6343   -0.0408   5.12274   0.2582018
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.477   -2.1038   1.43941   10.6202   -0.0388   4.03515   0.2763737
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   119.072   -0.8315   0.67185   10.5956   -0.0153   1.96637   0.3438077
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   128.617   0.13496   0.11643   10.4015   0.00227   0.63419   0.3876129
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   129.533   -0.4521   0.33780   10.4157   -0.0076   1.89588   0.3280440
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.519   -1.1781   0.77063   10.4324   -0.0200   5.35072   0.2783028
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.710   -1.8026   1.07657   10.4390   -0.0307   5.59504   0.2427209
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.835   -2.6237   1.44161   10.4501   -0.0447   10.7148   0.2179561
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   134.035   -3.0640   1.51561   10.4598   -0.0524   10.8995   0.1856664
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.887   -2.1913   1.00592   10.4651   -0.0377   7.82970   0.1654081
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.548   -0.9524   0.39645   10.4751   -0.0165   3.58808   0.1415248
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   150.232   -1.7232   1.43122   10.0967   -0.0250   5.83542   0.3667451
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   151.662   -2.7560   1.92999   10.1122   -0.0401   10.4441   0.3021081
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   152.633   -3.2854   2.04420   10.1229   -0.0480   12.5393   0.2590868
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.947   -3.9989   2.22456   10.1324   -0.0585   8.87918   0.2150148

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      CHI^2 (WEIGHTED)=   0.8028
      MAXIMUM DELTA-PRESSURE=-5.559


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00146

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/published-errors-tr298/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :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:  2.29(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/published-errors-tr298/fitted.eos


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


EOSFIT-7.6>exit
