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

***** Running macro

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


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/published-errors-tr300/run.log


EOSFIT-7.6>input

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


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


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


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

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

INPUT EOS>th

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

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

INPUT EOS>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-tr300-inputs/cold.dat


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



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

Only data available is for V: This will be selected

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

  THE  21 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   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-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:  15.4000           :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-tr300/cold-fitted.eos


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


EOSFIT-7.6>clear

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

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

EOSFIT-7.6>input

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


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

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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):300

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    15.400):
    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:   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/published-errors-tr300-inputs/thermal.dat


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



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

Only data available is for V: This will be selected

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

  THE 146 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.9530   2.64341   2.04345   13.5161   0.17508   58.2085
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.7326   2.88467   2.08550   13.5549   0.19482   59.0477
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.6563   3.02478   2.05376   13.5916   0.20784   57.3090
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   26.1311   3.77379   2.38124   13.6285   0.26622   62.5404
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.4657   2.66200   2.43773   13.2193   0.15585   95.8485
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.6464   2.58479   2.18753   13.2488   0.15307   76.8237
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.6482   2.76973   2.10466   13.2921   0.16741   32.2515
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.6482   2.76973   2.10466   13.2921   0.16741   32.2515
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.5674   1.08439   1.04671   12.7595   0.05154   18.7814
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.9245   0.84486   0.72883   12.7943   0.04065   15.4782
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   41.0115   0.66215   0.52552   12.8325   0.03231   13.4138
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.5964   1.33270   0.97935   12.8541   0.06607   35.6475
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.4446   1.35876   0.94411   12.8871   0.06831   19.9105
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.5240   1.39356   0.92509   12.9046   0.07060   31.2714
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.7163   1.48229   0.90960   12.9336   0.07608   20.3672
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   41.1948   1.46087   0.81777   12.9658   0.07598   19.1973
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.6034   0.56470   0.52796   12.6098   0.02510   5.92259
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.4435   0.55589   0.47495   12.6484   0.02511   6.18341
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.5418   0.44911   0.35963   12.6733   0.02048   4.89057
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.6397   1.26125   0.91183   12.7201   0.05910   25.1278
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   44.1621   0.69692   0.45586   12.7693   0.03315   10.3040
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.7976   1.10958   0.67624   12.8041   0.05377   18.2762
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.3063   1.63277   0.93751   12.8364   0.08062   22.2835
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.5060   1.49614   0.81206   12.8676   0.07474   19.0478
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   43.1777   1.89011   0.98979   12.8875   0.09560   22.0690
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.3192   1.87925   0.92959   12.9199   0.09634   18.5343
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.3383   2.90097   1.36683   12.9534   0.15249   32.6932
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.8295   2.50480   1.12101   12.9886   0.13305   26.9999
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.5803   -0.3960   0.38220   12.2322   -0.0149   3.90857
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.5565   -0.2825   0.26137   12.2405   -0.0107   4.87218
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.6492   -0.3523   0.30097   12.2631   -0.0134   6.73114
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.7252   -0.4967   0.39075   12.2926   -0.0192   10.9890
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   54.2728   -0.1321   0.09956   12.3111   -0.0052   2.51355
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   54.2826   -0.1139   0.07911   12.3405   -0.0045   1.82252
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   54.0539   0.16753   0.10800   12.3694   0.00671   2.01815
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.8594   0.36082   0.22141   12.3913   0.01462   3.18382
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.8681   0.35292   0.20799   12.4102   0.01441   3.00288
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.6101   0.63287   0.35651   12.4316   0.02614   6.74896
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.8032   0.42702   0.23178   12.4514   0.01776   4.40968
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.8639   0.37189   0.19249   12.4772   0.01562   3.76197
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.5069   0.78229   0.38273   12.5078   0.03341   7.70767
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   53.0661   1.15814   0.54281   12.5372   0.05025   10.2093
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.7323   -0.7342   0.65229   12.1144   -0.0262   8.49457
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.7241   -0.6678   0.53473   12.1431   -0.0242   7.12089
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.4448   -1.3596   1.04198   12.1562   -0.0492   15.2993
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.5398   -1.4133   1.03014   12.1717   -0.0515   18.5171
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   60.0061   -1.7699   1.18370   12.1993   -0.0651   22.7208
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   60.3597   -2.0520   1.30403   12.2170   -0.0758   26.5596
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   60.3462   -1.8058   1.09313   12.2287   -0.0672   25.5060
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.5146   -0.8484   0.48713   12.2475   -0.0321   12.6162
<-------------------------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   59.7705   -0.9703   0.52987   12.2662   -0.0369   10.8583
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   60.0847   -1.2668   0.65952   12.2896   -0.0486   17.1987
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   60.2699   -1.3357   0.67189   12.3032   -0.0515   13.5771
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.9600   -1.8388   0.87096   12.3295   -0.0713   17.7804
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.8713   -1.5822   0.72258   12.3444   -0.0619   12.2929
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   61.1488   -1.7650   0.77440   12.3655   -0.0695   8.72255
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   63.2259   0.54505   0.48423   11.9156   0.01807   5.55690
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   63.2103   0.39212   0.33503   11.9314   0.01308   3.84480
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.6319   -0.1481   0.11756   11.9560   -0.0050   1.71182
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   64.0070   -0.5717   0.43073   11.9733   -0.0193   6.00106
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   64.4185   -0.9922   0.70591   11.9921   -0.0336   19.4801
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.8814   -1.4106   0.94343   12.0119   -0.0481   25.1345
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   65.0493   -1.5706   1.01249   12.0250   -0.0538   26.8736
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   65.0264   -1.5703   0.95705   12.0474   -0.0543   23.2123
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.9385   -1.4807   0.86126   12.0665   -0.0516   27.1946
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.8457   -1.3637   0.75861   12.0849   -0.0479   24.0297
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.8480   -1.3958   0.73962   12.1082   -0.0495   23.7060
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.6966   -1.1319   0.57261   12.1266   -0.0406   14.7153
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   65.0005   -1.2343   0.58462   12.1533   -0.0447   18.1586
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   65.1331   -1.2731   0.57266   12.1785   -0.0466   9.79680
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   65.1041   -1.1866   0.51059   12.2024   -0.0439   13.1654
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.9311   -0.7026   0.29522   12.2054   -0.0261   6.57851
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.5617   -0.2973   0.11985   12.2305   -0.0112   3.67194
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   64.2113   -0.1039   0.04134   12.2453   -0.0039   1.01508
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.7801   -1.0208   0.81017   11.3584   -0.0263   8.50459
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.9790   -1.1444   0.85503   11.3705   -0.0297   8.67451
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   84.0378   -0.1168   0.08242   11.3824   -0.0031   0.89837
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.8211   -0.5732   0.36952   11.3983   -0.0151   4.76583
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.8087   -0.4095   0.25300   11.4066   -0.0108   4.41723
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   84.5554   -0.1112   0.06556   11.4199   -0.0030   0.99375
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   84.2185   0.24647   0.13884   11.4339   0.00663   2.60504
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.7623   0.70120   0.37602   11.4507   0.01904   6.11961
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.6715   0.79795   0.40366   11.4716   0.02188   6.29826
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.5697   0.80210   0.38195   11.4978   0.02225   3.13579
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   84.5040   -0.1514   0.06949   11.5135   -0.0042   0.66107
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   85.0813   -0.7439   0.32636   11.5335   -0.0208   3.87102
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   84.6307   0.04254   0.01771   11.5481   0.00120   0.19257
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.8255   -0.2028   0.08175   11.5650   -0.0058   0.80271
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   90.5166   1.89204   1.28465   11.1792   0.04585   6.75842
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   92.1639   0.25468   0.15009   11.2165   0.00622   1.73875
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   93.4142   -0.5874   0.32473   11.2255   -0.0143   6.05321
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   93.5474   -0.7349   0.46704   11.1863   -0.0176   9.88999
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   93.4933   -0.6963   0.47639   11.1681   -0.0166   9.42518
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   94.2457   -1.1658   0.66512   11.2098   -0.0282   14.0115
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   94.4685   -1.2033   0.65314   11.2205   -0.0292   13.7802
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   94.4324   -0.9370   0.47945   11.2339   -0.0229   7.14894
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   94.2676   -0.6541   0.32000   11.2463   -0.0161   6.33879
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   94.1489   -0.4221   0.19479   11.2648   -0.0105   4.85868
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   94.5248   -0.5185   0.22098   11.2890   -0.0130   5.18599
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   93.4256   0.58256   0.23805   11.3067   0.01484   3.98956
<-------------------------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   93.9742   0.28498   0.11284   11.3142   0.00727   1.66935
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.953   -2.6897   1.67355   10.8471   -0.0549   17.3419
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   111.414   -2.8600   1.69673   10.8523   -0.0585   20.6467
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.837   -2.7367   1.45881   10.8684   -0.0564   26.7705
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.864   -1.5166   0.93708   10.8264   -0.0308   16.0747
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   110.428   -1.1620   0.77715   10.8107   -0.0235   13.3811
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   110.285   -1.0749   0.77085   10.7977   -0.0216   12.0150
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   110.029   -0.8833   0.68877   10.7834   -0.0177   10.0246
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   109.655   -0.6033   0.51545   10.7699   -0.0120   6.16859
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   109.741   -0.6440   0.55027   10.7690   -0.0128   6.35998
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   111.061   -1.5568   0.98933   10.8168   -0.0315   15.7924
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   111.370   -1.7614   1.04499   10.8305   -0.0359   18.8796
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   111.656   -1.8763   1.07733   10.8350   -0.0382   20.5700
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   112.073   -2.1119   1.11247   10.8537   -0.0434   21.1261
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.993   -1.9365   0.97410   10.8646   -0.0400   16.7867
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   111.464   -1.2449   0.59599   10.8758   -0.0259   10.0595
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   111.274   -0.9711   0.44351   10.8888   -0.0204   6.77888
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   111.566   -1.0040   0.44266   10.8948   -0.0211   5.72563
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   111.508   -0.7521   0.31750   10.9056   -0.0159   2.89925
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   110.276   0.43040   0.17271   10.9249   0.00924   2.02844
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   110.056   0.87260   0.33948   10.9319   0.01883   3.81202
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   121.334   -5.4793   3.20800   10.7090   -0.1039   16.5794
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   122.406   -6.1006   3.54849   10.7017   -0.1150   17.8630
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.902   -6.1620   3.22683   10.7189   -0.1170   21.3838
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   122.103   -4.6959   2.37553   10.7150   -0.0896   21.1598
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   122.398   -4.5656   2.13985   10.7279   -0.0877   18.0070
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   120.722   -2.2238   0.96619   10.7378   -0.0433   6.65718
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   121.277   -2.4302   1.01633   10.7432   -0.0474   10.3236
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   122.088   -3.5377   1.85259   10.6839   -0.0669   6.94986
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   122.209   -3.6848   2.04984   10.6695   -0.0692   10.4570
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   121.725   -3.2311   1.91691   10.6554   -0.0604   7.06630
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   121.035   -2.6852   1.70637   10.6435   -0.0500   6.27836
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.924   -2.5511   1.74542   10.6285   -0.0472   4.90549
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   119.438   -1.1980   0.96798   10.6023   -0.0220   2.83896
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   128.950   -0.1980   0.17078   10.4072   -0.0033   0.93226
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   129.930   -0.8492   0.63448   10.4224   -0.0144   3.56863
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.985   -1.6441   1.07539   10.4404   -0.0280   7.48550
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   132.229   -2.3213   1.38633   10.4479   -0.0396   7.22437
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   133.406   -3.1954   1.75573   10.4600   -0.0546   13.0877
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   134.681   -3.7096   1.83499   10.4711   -0.0636   13.2389
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   134.591   -2.8954   1.32914   10.4774   -0.0500   10.3817
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   134.336   -1.7404   0.72443   10.4889   -0.0303   6.58190
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   150.569   -2.0607   1.71152   10.1016   -0.0299   6.98999
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   152.079   -3.1732   2.22216   10.1183   -0.0463   12.0488
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   153.115   -3.7673   2.34401   10.1300   -0.0551   14.4106
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   154.498   -4.5497   2.53101   10.1406   -0.0668   10.1276

       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-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:  15.4000           :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:   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/published-errors-tr300/thermal-initial.eos


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


EOSFIT-7.6>fit
     146 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40000  [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         2.29268         -0.12732          0.03927          -3.24
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 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         2.29252         -0.00016          0.03829          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   0.80 (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         2.29252         -0.00016          0.03829          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   0.80 (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   26.5011   3.09537   2.39283   13.4875   0.20368   67.7160   0.3447195
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.2473   3.36999   2.43637   13.5238   0.22599   68.4942   0.3181922
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.1377   3.54339   2.40588   13.5578   0.24163   66.6248   0.2940787
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.5705   4.33441   2.73499   13.5915   0.30323   71.2361   0.2670062
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.0908   3.03697   2.78111   13.1982   0.17691   108.801   0.4145091
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.2386   2.99262   2.53268   13.2257   0.17626   88.4599   0.3818182
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.1908   3.22717   2.45226   13.2656   0.19386   37.3474   0.3374200
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.1908   3.22717   2.45226   13.2656   0.19386   37.3474   0.3374200
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.2202   1.43166   1.38191   12.7433   0.06777   24.6958   0.4366860
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.5324   1.23696   1.06708   12.7757   0.05925   22.5590   0.3899616
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5824   1.09120   0.86603   12.8118   0.05298   21.9960   0.3557999
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.1299   1.79918   1.32215   12.8315   0.08871   47.8642   0.3250738
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   39.9491   1.85427   1.28840   12.8627   0.09269   27.0152   0.3029790
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.0037   1.91385   1.27048   12.8789   0.09638   42.6871   0.2859513
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.1506   2.04801   1.25676   12.9052   0.10443   27.9547   0.2571671
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.5713   2.08435   1.16679   12.9342   0.10763   27.1920   0.2259099
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.2467   0.92142   0.86147   12.5941   0.04079   9.62508   0.4226071
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0498   0.94956   0.81131   12.6308   0.04270   10.5164   0.3853973
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.1194   0.87146   0.69783   12.6542   0.03955   9.44494   0.3587985
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1673   1.73370   1.25339   12.6984   0.08081   34.3587   0.3186254
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.6363   1.22269   0.79977   12.7447   0.05782   17.9723   0.2803296
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.2301   1.67704   1.02209   12.7771   0.08075   27.4478   0.2548953
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.7011   2.23796   1.28500   12.8073   0.10976   30.3360   0.2343474
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   42.8636   2.13856   1.16075   12.8363   0.10606   27.0301   0.2159662
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.5100   2.55774   1.33941   12.8547   0.12839   29.6392   0.2047376
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.6101   2.58839   1.28037   12.8846   0.13162   25.3223   0.1876724
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.5908   3.64840   1.71900   12.9158   0.19014   40.7655   0.1740763
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.0408   3.29351   1.47400   12.9483   0.17336   35.1789   0.1604092
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.2426   -0.0583   0.05624   12.2195   -0.0022   0.57380   0.4363406
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.2026   0.07145   0.06611   12.2271   0.00270   1.22936   0.4198659
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.2628   0.03421   0.02923   12.2484   0.00130   0.65129   0.3866551
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.3019   -0.0735   0.05781   12.2763   -0.0028   1.61993   0.3527323
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.8288   0.31191   0.23502   12.2939   0.01212   5.90835   0.3352392
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.7975   0.37129   0.25798   12.3214   0.01460   5.91536   0.3033354
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.5274   0.69405   0.44743   12.3484   0.02768   8.31915   0.2749593
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.3038   0.91640   0.56234   12.3690   0.03693   8.04347   0.2568331
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.2877   0.93331   0.55004   12.3867   0.03790   7.89583   0.2427684
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.0006   1.24243   0.69988   12.4067   0.05102   13.1710   0.2279211
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.1689   1.06131   0.57605   12.4253   0.04386   10.8911   0.2158880
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.1965   1.03931   0.53794   12.4494   0.04338   10.4443   0.2011408
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.7977   1.49152   0.72971   12.4779   0.06326   14.5932   0.1845504
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.3233   1.90099   0.89098   12.5056   0.08187   16.6347   0.1725272
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.3650   -0.3668   0.32591   12.1012   -0.0131   4.22938   0.4023765
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.3119   -0.2556   0.20464   12.1281   -0.0092   2.71482   0.3592481
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.0126   -0.9274   0.71078   12.1404   -0.0334   10.3949   0.3416078
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.0831   -0.9567   0.69729   12.1550   -0.0347   12.4812   0.3218595
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.5046   -1.2684   0.84828   12.1807   -0.0464   16.2078   0.2887404
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.8296   -1.5219   0.96718   12.1971   -0.0560   19.6025   0.2698783
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7873   -1.2469   0.75478   12.2077   -0.0461   17.5196   0.2526095
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.9220   -0.2558   0.14686   12.2251   -0.0096   3.78260   0.2345354
<-------------------------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   59.1450   -0.3448   0.18829   12.2424   -0.0130   3.83684   0.2179308
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.4263   -0.6084   0.31675   12.2642   -0.0232   8.20949   0.2031158
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.5868   -0.6526   0.32826   12.2767   -0.0250   6.59151   0.1926394
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.2318   -1.1105   0.52602   12.3009   -0.0428   10.6659   0.1754892
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.1139   -0.8248   0.37668   12.3146   -0.0320   6.36317   0.1655023
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.3584   -0.9746   0.42760   12.3341   -0.0381   4.78093   0.1545981
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.8615   0.90939   0.80791   11.9036   0.03006   9.24196   0.4022799
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.8297   0.77271   0.66021   11.9188   0.02568   7.55109   0.3859051
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.2191   0.26476   0.21012   11.9422   0.00886   3.04787   0.3559524
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.5699   -0.1345   0.10137   11.9586   -0.0045   1.40669   0.3347958
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9530   -0.5267   0.37475   11.9762   -0.0178   10.2996   0.3128214
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3834   -0.9126   0.61038   11.9948   -0.0310   16.1913   0.2890760
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.5310   -1.0522   0.67831   12.0071   -0.0359   17.9227   0.2753794
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.4751   -1.0190   0.62103   12.0282   -0.0350   14.9893   0.2550834
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.3582   -0.9004   0.52374   12.0461   -0.0312   16.4536   0.2390373
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.2364   -0.7544   0.41970   12.0633   -0.0264   13.2233   0.2241842
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.2057   -0.7535   0.39926   12.0852   -0.0266   12.7259   0.2086698
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.0211   -0.4564   0.23086   12.1023   -0.0163   5.89767   0.1944747
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.2755   -0.5092   0.24118   12.1269   -0.0183   7.44405   0.1756991
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.3666   -0.5067   0.22790   12.1503   -0.0184   3.87215   0.1615370
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.3002   -0.3827   0.16468   12.1726   -0.0141   4.21664   0.1505851
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.1063   0.12220   0.05134   12.1748   0.00451   1.13613   0.1447626
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.6991   0.56526   0.22785   12.1981   0.02114   6.92942   0.1352519
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.3359   0.77140   0.30679   12.2123   0.02907   7.47229   0.1321774
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.3814   -0.6221   0.49374   11.3480   -0.0160   5.16722   0.3557317
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.5521   -0.7175   0.53606   11.3594   -0.0185   5.42150   0.3310435
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.5818   0.33923   0.23943   11.3705   0.00886   2.60216   0.3087635
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.3167   -0.0688   0.04435   11.3850   -0.0018   0.57029   0.2748167
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.2797   0.11949   0.07383   11.3926   0.00315   1.28368   0.2599158
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.9976   0.44659   0.26320   11.4050   0.01186   3.97595   0.2431377
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.6317   0.83327   0.46939   11.4182   0.02230   8.77020   0.2281548
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.1422   1.32124   0.70852   11.4340   0.03572   11.4806   0.2120988
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.0102   1.45927   0.73820   11.4537   0.03983   11.4639   0.1941926
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.8629   1.50891   0.71853   11.4784   0.04165   5.86960   0.1753726
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.7689   0.58369   0.26794   11.4931   0.01613   2.53644   0.1659459
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.3095   0.02802   0.01230   11.5119   0.00078   0.14526   0.1547720
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.8129   0.86033   0.35811   11.5252   0.02415   3.87581   0.1418357
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   83.9788   0.64386   0.25954   11.5411   0.01817   2.53281   0.1342439
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   90.0446   2.36404   1.60513   11.1680   0.05711   8.41762   0.2889578
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.6114   0.80721   0.47573   11.2031   0.01964   5.49053   0.2426856
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.8215   0.00528   0.00292   11.2110   0.00013   0.05355   0.2220612
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   93.0408   -0.2283   0.14508   11.1741   -0.0055   3.06161   0.2703564
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   93.0274   -0.2303   0.15758   11.1570   -0.0055   3.10717   0.2979946
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.6742   -0.5942   0.33903   11.1960   -0.0143   7.11531   0.2325478
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.8642   -0.5991   0.32518   11.2058   -0.0145   6.83299   0.2162321
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.7871   -0.2917   0.14925   11.2181   -0.0071   2.21638   0.1975772
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.5892   0.02434   0.01191   11.2296   0.00060   0.23488   0.1846995
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.4250   0.30172   0.13922   11.2468   0.00747   3.45768   0.1685942
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.7351   0.27119   0.11558   11.2692   0.00678   2.69971   0.1482686
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.5979   1.41032   0.57630   11.2858   0.03573   9.60736   0.1381248
<-------------------------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   93.1178   1.14134   0.45191   11.2925   0.02896   6.64829   0.1309220
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.445   -2.1823   1.35783   10.8366   -0.0444   14.0282   0.2615835
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.878   -2.3244   1.37898   10.8412   -0.0474   16.7265   0.2452214
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.232   -2.1320   1.13647   10.8558   -0.0438   20.7821   0.2104826
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.352   -1.0050   0.62100   10.8159   -0.0204   10.6212   0.2601671
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.961   -0.6948   0.46467   10.8012   -0.0140   7.97797   0.2894169
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.854   -0.6439   0.46177   10.7890   -0.0129   7.17795   0.3163503
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.639   -0.4923   0.38391   10.7756   -0.0098   5.57347   0.3500736
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   109.304   -0.2520   0.21535   10.7629   -0.0050   2.57229   0.3878647
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   109.390   -0.2928   0.25020   10.7620   -0.0058   2.88526   0.3877635
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.566   -1.0616   0.67465   10.8067   -0.0214   10.7380   0.2702513
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.835   -1.2258   0.72722   10.8196   -0.0249   13.0975   0.2458760
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   111.101   -1.3205   0.75820   10.8236   -0.0268   14.4304   0.2347496
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.460   -1.4992   0.78970   10.8410   -0.0307   14.9429   0.2068086
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.348   -1.2909   0.64937   10.8512   -0.0266   11.1487   0.1927357
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.781   -0.5620   0.26907   10.8616   -0.0117   4.52409   0.1784798
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.554   -0.2511   0.11467   10.8737   -0.0052   1.74535   0.1655429
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.817   -0.2553   0.11257   10.8791   -0.0053   1.44990   0.1562157
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.722   0.03368   0.01422   10.8890   0.00071   0.12947   0.1447893
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.444   1.26247   0.50661   10.9072   0.02697   5.92179   0.1336226
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.195   1.73378   0.67452   10.9135   0.03723   7.53697   0.1267674
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.797   -4.9419   2.89337   10.6985   -0.0934   14.9082   0.2354168
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.865   -5.5598   3.23394   10.6912   -0.1045   16.2307   0.2328473
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.293   -5.5522   2.90753   10.7070   -0.1051   19.2032   0.2018453
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.468   -4.0612   2.05442   10.7026   -0.0772   18.2361   0.1930315
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.706   -3.8736   1.81554   10.7144   -0.0741   15.2204   0.1711476
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.967   -1.4691   0.63828   10.7230   -0.0285   4.38015   0.1506684
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.490   -1.6430   0.68708   10.7277   -0.0319   6.95009   0.1428263
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.478   -2.9275   1.53302   10.6722   -0.0552   5.73199   0.1948068
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.640   -3.1154   1.73309   10.6587   -0.0583   8.81399   0.2184687
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   121.196   -2.7021   1.60306   10.6453   -0.0503   5.89219   0.2341262
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.546   -2.1962   1.39568   10.6342   -0.0408   5.12107   0.2580295
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.475   -2.1025   1.43848   10.6201   -0.0388   4.03268   0.2761766
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   119.069   -0.8286   0.66950   10.5955   -0.0152   1.95949   0.3435078
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   128.614   0.13832   0.11932   10.4015   0.00233   0.64990   0.3872368
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   129.531   -0.4500   0.33621   10.4156   -0.0076   1.88690   0.3277707
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.518   -1.1773   0.77010   10.4324   -0.0200   5.34766   0.2781049
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.710   -1.8028   1.07669   10.4390   -0.0307   5.59609   0.2425685
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.836   -2.6250   1.44228   10.4502   -0.0448   10.7198   0.2178327
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   134.038   -3.0666   1.51691   10.4599   -0.0524   10.9090   0.1855767
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.891   -2.1950   1.00764   10.4652   -0.0377   7.84277   0.1653362
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.554   -0.9577   0.39866   10.4752   -0.0166   3.60815   0.1414721
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   150.229   -1.7203   1.42881   10.0966   -0.0249   5.82562   0.3664128
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   151.660   -2.7547   1.92903   10.1121   -0.0401   10.4384   0.3018763
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   152.633   -3.2853   2.04411   10.1229   -0.0480   12.5385   0.2589158
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.948   -4.0001   2.22522   10.1324   -0.0585   8.88178   0.2148952

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      CHI^2 (WEIGHTED)=   0.8029
      MAXIMUM DELTA-PRESSURE=-5.560


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00147

 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-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:  15.4000           :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:   300.00 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-tr300/fitted.eos


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


EOSFIT-7.6>exit
