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

***** Running macro

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


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


EOSFIT-7.6>input

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


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


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


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

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

INPUT EOS>th

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

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

INPUT EOS>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-unit-tr300-inputs/cold.dat


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



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

Only data available is for V: This will be selected

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

  THE  21 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   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-unit-tr300/cold-fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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-unit-tr300/cold-fitted.eos


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


EOSFIT-7.6>clear

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

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

EOSFIT-7.6>input

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


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

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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-unit-tr300-inputs/thermal.dat


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



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

Only data available is for V: This will be selected

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

  THE 146 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.9530   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-unit-tr300/thermal-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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-unit-tr300/thermal-initial.eos


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


EOSFIT-7.6>fit
     146 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40000  [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         2.28094         -0.13906          0.03467          -4.01
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   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         2.28011         -0.00083          0.03235          -0.03
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 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         2.28010         -0.00001          0.03235          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.40000  [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         2.28010         -0.00001          0.03235          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 146 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
                                                                          GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.4570   3.13947   2.42692   13.4848   0.20645   68.6367   1.0000000
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.1999   3.41733   2.47060   13.5208   0.22901   69.4096   1.0000000
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.0871   3.59398   2.44023   13.5545   0.24490   67.5265   1.0000000
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.5158   4.38909   2.76949   13.5879   0.30681   72.0764   1.0000000
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.0541   3.07358   2.81463   13.1962   0.17895   110.061   1.0000000
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.1988   3.03243   2.56638   13.2234   0.17851   89.5890   1.0000000
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.1461   3.27182   2.48619   13.2630   0.19643   37.8418   1.0000000
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.1461   3.27182   2.48619   13.2630   0.19643   37.8418   1.0000000
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.1862   1.46561   1.41469   12.7417   0.06935   25.2716   1.0000000
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.4941   1.27528   1.10013   12.7739   0.06105   23.2475   1.0000000
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5405   1.13312   0.89930   12.8098   0.05499   22.8298   1.0000000
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.0844   1.84474   1.35563   12.8293   0.09091   49.0512   1.0000000
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   39.9007   1.90266   1.32203   12.8604   0.09506   27.7050   1.0000000
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   39.9529   1.96465   1.30420   12.8764   0.09888   43.7933   1.0000000
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.0953   2.10324   1.29065   12.9025   0.10717   28.6899   1.0000000
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.5104   2.14521   1.20086   12.9311   0.11069   27.9660   1.0000000
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.2118   0.95631   0.89408   12.5926   0.04232   9.98628   1.0000000
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0113   0.98804   0.84419   12.6291   0.04441   10.9383   1.0000000
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.0782   0.91273   0.73089   12.6523   0.04140   9.88819   1.0000000
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1211   1.77985   1.28677   12.6963   0.08292   35.2557   1.0000000
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.5849   1.27404   0.83336   12.7423   0.06021   18.7164   1.0000000
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.1747   1.73246   1.05586   12.7745   0.08337   28.3373   1.0000000
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.6420   2.29705   1.31893   12.8044   0.11258   31.1170   1.0000000
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   42.8009   2.20127   1.19479   12.8333   0.10910   27.8035   1.0000000
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.4449   2.62291   1.37354   12.8515   0.13157   30.3721   1.0000000
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.5409   2.65759   1.31460   12.8812   0.13504   25.9793   1.0000000
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.5179   3.72133   1.75336   12.9121   0.19378   41.5455   1.0000000
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   41.9639   3.37047   1.50844   12.9444   0.17725   35.9694   1.0000000
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.2095   -0.0252   0.02432   12.2182  -0.00095   0.24777   1.0000000
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.1679   0.10611   0.09818   12.2258   0.00400   1.82359   1.0000000
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.2249   0.07204   0.06155   12.2470   0.00274   1.37134   1.0000000
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.2605   -0.0321   0.02524   12.2747   -0.0012   0.70636   1.0000000
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.7853   0.35535   0.26774   12.2922   0.01380   6.72822   1.0000000
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.7500   0.41873   0.29095   12.3196   0.01646   6.66724   1.0000000
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.4759   0.74552   0.48061   12.3464   0.02971   8.93204   1.0000000
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.2495   0.97070   0.59567   12.3668   0.03910   8.51519   1.0000000
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.2310   0.99003   0.58347   12.3844   0.04018   8.37128   1.0000000
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   52.9410   1.30199   0.73343   12.4043   0.05343   13.7946   1.0000000
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.1069   1.12327   0.60968   12.4228   0.04639   11.5196   1.0000000
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.1313   1.10450   0.57169   12.4467   0.04607   11.0923   1.0000000
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.7284   1.56079   0.76360   12.4750   0.06615   15.2600   1.0000000
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.2507   1.97353   0.92498   12.5025   0.08493   17.2575   1.0000000
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.3290   -0.3309   0.29394   12.1000   -0.0118   3.81419   1.0000000
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.2715   -0.2152   0.17233   12.1267   -0.0078   2.28562   1.0000000
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.9703   -0.8851   0.67836   12.1388   -0.0319   9.91651   1.0000000
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.0384   -0.9120   0.66472   12.1533   -0.0331   11.8934   1.0000000
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.4556   -1.2193   0.81547   12.1788   -0.0446   15.5726   1.0000000
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.7778   -1.4701   0.93423   12.1952   -0.0540   18.9261   1.0000000
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7326   -1.1922   0.72169   12.2056   -0.0441   16.7434   1.0000000
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.8641   -0.1978   0.11359   12.2229   -0.0074   2.92413   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
                                                                          GPa                       cm^3/mol
 51  1    58.8002   1.83120   1930.00   150.000   12.2293   0.00340   59.0839   -0.2837   0.15490   12.2400   -0.0107   3.15459   1.0000000
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.3620   -0.5441   0.28325   12.2617   -0.0207   7.33723   1.0000000
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.5200   -0.5858   0.29468   12.2742   -0.0224   5.91387   1.0000000
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.1606   -1.0394   0.49231   12.2982   -0.0400   9.97620   1.0000000
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.0399   -0.7508   0.34288   12.3117   -0.0291   5.78856   1.0000000
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.2812   -0.8974   0.39373   12.3310   -0.0351   4.39920   1.0000000
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.8258   0.94509   0.83963   11.9024   0.03123   9.60173   1.0000000
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.7924   0.81000   0.69207   11.9175   0.02691   7.91336   1.0000000
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.1786   0.30519   0.24222   11.9408   0.01021   3.51225   1.0000000
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.5270   -0.0917   0.06912   11.9571   -0.0031   0.95877   1.0000000
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9075   -0.4812   0.34233   11.9747   -0.0162   9.40528   1.0000000
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3347   -0.8639   0.57779   11.9931   -0.0293   15.3192   1.0000000
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.4802   -1.0015   0.64560   12.0053   -0.0341   17.0516   1.0000000
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.4212   -0.9650   0.58816   12.0263   -0.0332   14.1901   1.0000000
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.3015   -0.8436   0.49072   12.0441   -0.0292   15.4094   1.0000000
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.1768   -0.6949   0.38655   12.0612   -0.0243   12.1731   1.0000000
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.1429   -0.6907   0.36599   12.0830   -0.0244   11.6581   1.0000000
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   63.9550   -0.3903   0.19746   12.0999   -0.0139   5.04185   1.0000000
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.2046   -0.4383   0.20761   12.1243   -0.0158   6.40358   1.0000000
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.2917   -0.4318   0.19421   12.1476   -0.0157   3.29762   1.0000000
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.2216   -0.3042   0.13088   12.1697   -0.0112   3.34843   1.0000000
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.0257   0.20278   0.08520   12.1718   0.00748   1.88386   1.0000000
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.6149   0.64951   0.26182   12.1950   0.02428   7.95649   1.0000000
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.2504   0.85690   0.34080   12.2091   0.03227   8.29446   1.0000000
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.3423   -0.5830   0.46267   11.3470   -0.0150   4.84121   1.0000000
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.5102   -0.6756   0.50475   11.3583   -0.0175   5.10255   1.0000000
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.5371   0.38396   0.27100   11.3693   0.01003   2.94426   1.0000000
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.2672   -0.0193   0.01247   11.3837  -0.00051   0.16019   1.0000000
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.2279   0.17134   0.10587   11.3913   0.00451   1.84055   1.0000000
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.9429   0.50125   0.29541   11.4036   0.01331   4.46099   1.0000000
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.5742   0.89075   0.50178   11.4166   0.02384   9.37243   1.0000000
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.0815   1.38197   0.74108   11.4323   0.03735   12.0038   1.0000000
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.9454   1.52402   0.77095   11.4519   0.04158   11.9674   1.0000000
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.7937   1.57809   0.75147   11.4765   0.04354   6.13557   1.0000000
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.6970   0.65562   0.30096   11.4911   0.01810   2.84740   1.0000000
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.2339   0.10354   0.04543   11.5098   0.00287   0.53553   1.0000000
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.7329   0.94032   0.39141   11.5230   0.02638   4.23371   1.0000000
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   83.8960   0.72667   0.29292   11.5388   0.02050   2.85674   1.0000000
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.9982   2.41035   1.63658   11.1669   0.05821   8.58013   1.0000000
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.5572   0.86139   0.50766   11.2018   0.02096   5.85704   1.0000000
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.7634   0.06338   0.03504   11.2096   0.00154   0.65021   1.0000000
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.9911   -0.1786   0.11349   11.1729   -0.0043   2.39446   1.0000000
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.9816   -0.1846   0.12628   11.1559   -0.0044   2.48997   1.0000000
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.6181   -0.5382   0.30705   11.1946   -0.0130   6.44139   1.0000000
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.8050   -0.5399   0.29303   11.2043   -0.0131   6.15554   1.0000000
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.7238   -0.2284   0.11689   11.2165   -0.0056   1.73532   1.0000000
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.5228   0.09080   0.04442   11.2280   0.00222   0.87536   1.0000000
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.3541   0.37260   0.17193   11.2451   0.00922   4.26834   1.0000000
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.6578   0.34849   0.14852   11.2673   0.00871   3.46644   1.0000000
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.5169   1.49133   0.60940   11.2838   0.03776   10.1538   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
                                                                          GPa                       cm^3/mol
101  1    94.2592   2.52560   2550.00   150.000   11.3215   0.00436   93.0340   1.22514   0.48509   11.2904   0.03107   7.13257   1.0000000
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.395   -2.1324   1.32681   10.8356   -0.0434   13.7035   1.0000000
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.826   -2.2718   1.34776   10.8401   -0.0463   16.3430   1.0000000
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.173   -2.0727   1.10483   10.8545   -0.0426   20.1969   1.0000000
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.302   -0.9548   0.58994   10.8149   -0.0194   10.0869   1.0000000
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.915   -0.6488   0.43394   10.8002   -0.0131   7.44857   1.0000000
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.812   -0.6015   0.43136   10.7881   -0.0121   6.70362   1.0000000
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.600   -0.4538   0.35389   10.7748   -0.0091   5.13783   1.0000000
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   109.269   -0.2174   0.18577   10.7623   -0.0043   2.21805   1.0000000
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   109.355   -0.2582   0.22064   10.7614   -0.0051   2.54485   1.0000000
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.517   -1.0130   0.64372   10.8058   -0.0204   10.2420   1.0000000
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.782   -1.1732   0.69601   10.8185   -0.0238   12.5310   1.0000000
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   111.046   -1.2659   0.72685   10.8224   -0.0257   13.8292   1.0000000
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.400   -1.4390   0.75802   10.8398   -0.0294   14.3385   1.0000000
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.284   -1.2276   0.61751   10.8499   -0.0253   10.5984   1.0000000
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.714   -0.4950   0.23700   10.8602   -0.0103   3.98346   1.0000000
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.483   -0.1805   0.08243   10.8722   -0.0038   1.25402   1.0000000
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.744   -0.1819   0.08022   10.8775   -0.0038   1.03272   1.0000000
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.645   0.11069   0.04673   10.8873   0.00233   0.42490   1.0000000
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.363   1.34399   0.53932   10.9054   0.02870   6.30076   1.0000000
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.110   1.81812   0.70733   10.9117   0.03902   7.89993   1.0000000
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.744   -4.8890   2.86243   10.6975   -0.0924   14.7444   1.0000000
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.812   -5.5066   3.20302   10.6902   -0.1034   16.0707   1.0000000
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.233   -5.4923   2.87617   10.7058   -0.1039   18.9900   1.0000000
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.406   -3.9988   2.02289   10.7014   -0.0760   17.9503   1.0000000
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.638   -3.8057   1.78371   10.7131   -0.0728   14.9486   1.0000000
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.893   -1.3951   0.60613   10.7215   -0.0271   4.15757   1.0000000
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.413   -1.5658   0.65480   10.7262   -0.0304   6.62062   1.0000000
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.418   -2.8675   1.50163   10.6710   -0.0540   5.61277   1.0000000
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.584   -3.0594   1.70196   10.6576   -0.0572   8.65265   1.0000000
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   121.144   -2.6501   1.57220   10.6444   -0.0494   5.77700   1.0000000
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.498   -2.1481   1.36511   10.6333   -0.0399   5.00758   1.0000000
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.431   -2.0583   1.40826   10.6193   -0.0380   3.94688   1.0000000
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   119.032   -0.7921   0.64007   10.5948   -0.0145   1.87298   1.0000000
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   128.581   0.17155   0.14799   10.4009   0.00289   0.80665   1.0000000
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   129.492   -0.4106   0.30678   10.4150   -0.0069   1.72144   1.0000000
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.472   -1.1313   0.74002   10.4316   -0.0192   5.13673   1.0000000
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.659   -1.7518   1.04622   10.4381   -0.0298   5.43603   1.0000000
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.780   -2.5688   1.41145   10.4492   -0.0438   10.4880   1.0000000
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.974   -3.0034   1.48565   10.4588   -0.0513   10.6808   1.0000000
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.822   -2.1263   0.97606   10.4640   -0.0366   7.59490   1.0000000
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.477   -0.8809   0.36668   10.4739   -0.0153   3.31764   1.0000000
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   150.195   -1.6866   1.40080   10.0961   -0.0245   5.71025   1.0000000
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   151.619   -2.7133   1.90006   10.1115   -0.0395   10.2795   1.0000000
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   152.585   -3.2377   2.01452   10.1222   -0.0473   12.3546   1.0000000
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.894   -3.9459   2.19508   10.1316   -0.0577   8.75924   1.0000000

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      MAXIMUM DELTA-PRESSURE=-5.507


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00105

 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-unit-tr300/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 15:23
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :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:  2.28(3)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-staged/published-unit-tr300/fitted.eos


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


EOSFIT-7.6>exit
