***********************************************************************************************************************
*                                                                                                                     *
*                                                     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: 16-OCT-2026 10:33                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/input.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/input.dat



        The title on the file is: Farla2025 rbbr printed observations
             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:  Farla2025 rbbr printed observations

  THE 123 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361

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

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>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    (     1.000):41.74
          VALUE OF K0    (    10.000):16.32
          VALUE OF Kp    (     4.000):5.26
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.3200           :Bulk modulus: same units as pressure data
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED 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:


*****WARNING: EoS must have a Pscale in kbar or GPa and a Vscale in cm3/mol set to get correct results.

    Reference temperature ( 298.0K):300

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

    Reference pressure volume: units as volume data:
                    VALUE OF V0    (    41.740):41.74
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):145.0
    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):2.17
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.49

*****The results of the thermal pressure model depend on the EoS parameters

*****WARNING: EoS must have a Pscale in kbar or GPa and a Vscale in cm3/mol set to get correct results.

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.3200           :Bulk modulus: same units as pressure data
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>pscale

     This command allows you to label the output parameters with the pressure scale name (e.g. 'GPa')
     It does not change the parameter values or the P values in the dataset!

     No pressure scale name has been set

     Input name of pressure scale, blank for no change, or 'none':GPa

     The pressure scale name is: GPa

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>vscale

     This command allows you to label the output parameters with the volume scale name (e.g. 'cm3/mol')
     For linear data and Eos, use this for the name of the linear units (e.g. 'A')
     It does not change the parameter values or the values of the data!

     No volume/linear scale name has been set

     Input name of volume scale, blank for no change, or 'none':cm^3/mol

     The volume scale name is: cm^3/mol

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/initial.eos


EOSFIT-7.6>list

           The title on the data file is:  Farla2025 rbbr printed observations
           The calculated values are from:

  THE 123 LOADED DATA ARE AS FOLLOWS:
<-------------------------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               GPa                       cm^3/mol
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.17032   0.01968       INF   39.2328   0.03464   11.9840
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02519   -0.0152       INF   37.9298   -0.0219   12.1115
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36918   -0.0192   0.63938   36.2353   -0.0213   7.22903
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08292   0.02708   0.90275   34.5226   0.02318   8.36836
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19589   0.06411   1.60285   32.9099   0.04256   16.4372
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51170   0.03830       INF   32.7209   0.02463   9.29581
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37455   -0.0146       INF   31.6563   -0.0079   3.34589
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0745   -0.0545   2.72446   30.8200   -0.0256   16.3356
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1212   -0.0612   2.04137   29.9300   -0.0248   11.7468
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8666   -0.0066   0.04410   29.2425   -0.0024   0.77504
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5743   0.17565   8.78258   28.5985   0.05691   22.4986
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6751   0.00492   0.16384   28.3063   0.00151   0.54394
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5315   -0.1215       INF   27.7998   -0.0339   16.0913
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4121   -0.0221   0.73713   27.2710   -0.0056   1.83327
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6388   0.36115       INF   26.8753   0.08634   29.2587
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1215   -0.1015   3.38472   26.4160   -0.0221   10.7928
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6173   -0.1473       INF   26.1087   -0.0303   14.3530
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34861   0.08139   1.16278   38.0323   0.12157   33.6455
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57371   0.08629   1.23269   38.0569   0.13008   30.8578
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77492   0.05508   0.78686   38.1734   0.08466   20.0829
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93956   0.03044   0.43482   38.3406   0.04811   9.98706
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92965   0.03035   0.43360   38.7630   0.05151   9.50450
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94599   0.00401   0.05733   39.2203   0.00733   1.35276
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90853   0.01147   0.16387   39.7587   0.02296   3.17673
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88776   0.00224   0.03203   40.3548   0.00496   0.63345
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07141   -0.0414   0.59153   35.0101   -0.0383   5.78336
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32974   -0.0497   0.71056   34.9974   -0.0461   8.49661
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47901   -0.0790   1.12878   35.1071   -0.0745   15.4616
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57482   -0.0948   1.35452   35.2586   -0.0917   21.7589
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61075   -0.0708   1.01079   35.4351   -0.0707   16.7773
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58395   -0.0240   0.34216   35.6598   -0.0250   5.18396
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52010   0.01990   0.28432   35.9382   0.02185   4.53626
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46385   0.02615   0.37359   36.2663   0.03038   5.60458
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39752   0.04248   0.60688   36.6152   0.05244   8.70861
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31584   0.12416   1.77368   36.9225   0.16304   22.5617
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40807   -0.0681   0.97241   32.5070   -0.0423   5.84828
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34829   -0.0483   0.68992   32.6763   -0.0309   4.27945
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32245   -0.0225   0.32073   32.8252   -0.0148   2.45397
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.26043   0.02957   0.42246   32.9855   0.02008   3.70566
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20991   0.04009   0.57265   33.1719   0.02814   5.84116
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16300   0.00700   0.10005   33.3943   0.00510   0.94031
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94713   0.15287   2.18391   33.6187   0.11676   19.3885
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77724   0.20276   2.89659   33.8923   0.16290   20.8082
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63335   0.13665   1.95220   34.2557   0.11631   27.5911
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37242   0.15758   2.25116   34.6711   0.14415   23.9360
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12458   0.16542   2.36310   35.1191   0.16341   12.9217
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89282   0.05718   0.81688   35.7121   0.06185   6.84712
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63876   0.07124   1.01765   36.2536   0.08455   10.0283
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12068   -0.1907   2.72399   34.2254   -0.1545   32.0666
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37025   -0.1902   2.71780   34.2119   -0.1542   28.4586
<-------------------------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               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62474   -0.3047   4.35346   34.2897   -0.2490   51.6765
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87725   -0.3473   4.96072   34.3103   -0.2846   78.7689
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10440   -0.3444   4.92005   34.3144   -0.2833   58.8019
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38190   -0.3519   5.02714   34.2850   -0.2888   68.5053
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67760   -0.2976   4.25142   34.1889   -0.2421   44.6621
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95913   -0.2491   3.55903   34.1102   -0.2013   37.1431
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25065   -0.2107   3.00929   34.0321   -0.1690   35.0770
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18233   0.16767   2.39532   33.9707   0.13689   25.2569
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33453   0.39547   5.64962   33.8538   0.32249   66.9378
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45557   0.25443   3.63475   34.0594   0.21324   35.4096
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64732   0.06268   0.89546   34.2562   0.05370   8.10637
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77814   -0.1581   2.25919   34.5410   -0.1401   29.0815
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19134   -0.1513   2.16193   33.3750   -0.1075   22.3139
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42750   -0.1075   1.53576   33.3396   -0.0763   15.8385
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67781   -0.1578   2.25440   33.3618   -0.1124   20.7348
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92499   -0.1450   2.07134   33.3412   -0.1032   21.4295
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15785   -0.1279   1.82646   33.3280   -0.0912   18.9226
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44454   -0.1845   2.63624   33.3291   -0.1315   27.2920
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77352   -0.1835   2.62169   33.2586   -0.1296   26.9048
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11366   -0.1637   2.33800   33.1674   -0.1143   23.7257
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44149   -0.1215   1.73561   33.0702   -0.0839   17.4213
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74967   -0.0897   1.28102   32.9947   -0.0614   12.7536
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0466   -0.0266   0.38056   32.9062   -0.0181   3.33896
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3109   -0.0109   0.15530   32.8726   -0.0074   1.35839
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5555   -0.0855   1.22201   32.9139   -0.0583   9.67524
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8393   -0.2293   3.27605   32.9764   -0.1569   13.7134
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6763   -0.1463   2.09013   30.3342   -0.0633   6.57378
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1350   -0.2150   3.07079   30.3559   -0.0935   10.3471
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5411   -0.3711   5.30074   30.4407   -0.1632   27.1048
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8356   -0.2256   3.22232   30.4421   -0.1001   18.4695
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4767   -0.0067   0.09515   30.7100   -0.0031   0.57679
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1413   -0.0013   0.01823   30.9761  -0.00063   0.11648
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8373   0.13273   1.89612   31.1736   0.06807   10.2762
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3826   0.23743   3.39185   31.4746   0.12899   26.7738
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1397   0.10026   1.43223   31.8100   0.05739   9.52955
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88308   0.00692   0.09887   31.6101   0.00372   0.88185
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2566   -0.0066   0.09469   31.6584   -0.0036   0.85741
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.6012   0.00882   0.12602   31.7083   0.00487   1.34713
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9688   -0.0088   0.12527   31.7651   -0.0049   1.16328
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4119   -0.0619   0.88441   31.8004   -0.0348   8.26194
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6406   -0.0506   0.72231   31.7929   -0.0285   5.91084
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8447   -0.0647   0.92407   31.8136   -0.0366   8.68408
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8607   0.08928   1.27540   30.1542   0.03782   6.97705
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0981   0.02194   0.31340   30.1749   0.00932   1.71875
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3616   -0.0316   0.45086   30.1789   -0.0134   2.22719
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5999   -0.0399   0.57011   30.1746   -0.0170   3.12992
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8088   -0.0388   0.55365   30.1790   -0.0165   3.04652
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0716   -0.0916   1.30852   30.1835   -0.0390   8.10454
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3119   -0.0819   1.16994   30.1709   -0.0349   7.24464
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5977   -0.1277   1.82426   30.1626   -0.0543   11.2781
<-------------------------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               GPa                       cm^3/mol
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9037   -0.1537   2.19521   30.1373   -0.0651   13.5209
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1441   -0.1341   1.91578   30.1205   -0.0568   11.7928
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3048   -0.0848   1.21155   30.1251   -0.0361   7.48812
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3633   -0.0033   0.04774   30.1597   -0.0014   0.26534
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2827   0.03730   0.53293   30.2732   0.01641   3.02681
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0795   0.09045   1.29217   30.4388   0.04107   6.81967
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7084   -0.3184   4.54886   27.8182   -0.0893   14.8220
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3338   -0.1838   2.62503   27.7090   -0.0505   8.39030
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4574   -0.2174   3.10582   27.7421   -0.0601   9.98785
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5650   -0.1950   2.78555   27.7645   -0.0542   9.00823
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6371   -0.1971   2.81557   27.8041   -0.0553   9.17926
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5870   -0.0670   0.95713   27.8413   -0.0190   4.50742
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5621   -0.1021   1.45839   27.9191   -0.0294   8.12552
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4188   -0.1688   2.41171   28.0423   -0.0496   13.7246
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1641   -0.1341   1.91631   28.1716   -0.0404   11.1808
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8031   -0.0631   0.90111   28.3261   -0.0196   6.50358
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3018   0.06821   0.97438   28.5109   0.02200   7.30489
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7375   0.27248   3.89254   28.6992   0.09148   30.3813
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1928   0.35720   5.10287   28.9290   0.12540   34.7054
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6102   0.44984   6.42624   29.1801   0.16582   30.5937
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0693   0.38068   5.43823   29.4893   0.14808   30.7356
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6973   0.11267   1.60952   29.4170   0.04211   13.9858
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0857   0.14426   2.06081   29.5383   0.05575   15.4281

EOSFIT-7.6>fit
     123 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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)?y

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17746          0.00746          0.05306           0.14
 q       1         1.50698          0.01698          0.09333           0.18
     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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17756          0.00010          0.05321           0.00
 q       1         1.50714          0.00016          0.09336           0.00
     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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17756          0.00010          0.05321           0.00
 q       1         1.50714          0.00016          0.09336           0.00
     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 123 LOADED DATA ARE AS FOLLOWS:
<-------------------------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               GPa                       cm^3/mol
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.17032   0.01968       INF   39.2328   0.03464   11.9840   1.0000000
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02519   -0.0152       INF   37.9298   -0.0219   12.1115   1.0000000
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36918   -0.0192   0.63938   36.2353   -0.0213   7.22903   1.0000000
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08292   0.02708   0.90275   34.5226   0.02318   8.36836   1.0000000
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19589   0.06411   1.60285   32.9099   0.04256   16.4372   1.0000000
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51170   0.03830       INF   32.7209   0.02463   9.29581   1.0000000
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37455   -0.0146       INF   31.6563   -0.0079   3.34589   1.0000000
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0745   -0.0545   2.72446   30.8200   -0.0256   16.3356   1.0000000
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1212   -0.0612   2.04137   29.9300   -0.0248   11.7468   1.0000000
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8666   -0.0066   0.04410   29.2425   -0.0024   0.77504   1.0000000
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5743   0.17565   8.78258   28.5985   0.05691   22.4986   1.0000000
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6751   0.00492   0.16384   28.3063   0.00151   0.54394   1.0000000
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5315   -0.1215       INF   27.7998   -0.0339   16.0913   1.0000000
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4121   -0.0221   0.73713   27.2710   -0.0056   1.83327   1.0000000
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6388   0.36115       INF   26.8753   0.08634   29.2587   1.0000000
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1215   -0.1015   3.38472   26.4160   -0.0221   10.7928   1.0000000
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6173   -0.1473       INF   26.1087   -0.0303   14.3530   1.0000000
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34955   0.08045   1.14925   38.0337   0.12021   33.2696   1.0000000
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57515   0.08485   1.21217   38.0590   0.12801   30.3656   1.0000000
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77687   0.05313   0.75897   38.1763   0.08174   19.3898   1.0000000
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.94208   0.02792   0.39882   38.3446   0.04419   9.17150   1.0000000
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93298   0.02702   0.38606   38.7686   0.04593   8.47480   1.0000000
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.95021  -0.00021   0.00306   39.2280  -0.00040   0.07320   1.0000000
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.91388   0.00612   0.08736   39.7694   0.01228   1.69922   1.0000000
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89440   -0.0044   0.06283   40.3695   -0.0097   1.24496   1.0000000
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07161   -0.0416   0.59438   35.0103   -0.0385   5.81215   1.0000000
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.33003   -0.0500   0.71477   34.9976   -0.0463   8.54940   1.0000000
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47945   -0.0794   1.13497   35.1075   -0.0749   15.5535   1.0000000
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57544   -0.0954   1.36343   35.2593   -0.0924   21.9145   1.0000000
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61164   -0.0716   1.02350   35.4361   -0.0717   17.0026   1.0000000
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58522   -0.0252   0.36022   35.6611   -0.0263   5.46347   1.0000000
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52185   0.01815   0.25929   35.9401   0.01995   4.14194   1.0000000
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46618   0.02382   0.34029   36.2689   0.02771   5.11261   1.0000000
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.40055   0.03945   0.56361   36.6188   0.04879   8.10240   1.0000000
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31972   0.12028   1.71831   36.9273   0.15828   21.9030   1.0000000
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40768   -0.0677   0.96690   32.5068   -0.0420   5.81556   1.0000000
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34778   -0.0478   0.68257   32.6760   -0.0306   4.23458   1.0000000
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32185   -0.0218   0.31207   32.8248   -0.0144   2.38809   1.0000000
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25978   0.03022   0.43166   32.9850   0.02052   3.78589   1.0000000
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20928   0.04072   0.58171   33.1715   0.02859   5.93538   1.0000000
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16242   0.00758   0.10827   33.3939   0.00552   1.01844   1.0000000
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94678   0.15321   2.18878   33.6183   0.11710   19.4455   1.0000000
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77720   0.20280   2.89720   33.8921   0.16307   20.8296   1.0000000
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63367   0.13633   1.94754   34.2558   0.11615   27.5522   1.0000000
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37335   0.15665   2.23782   34.6717   0.14347   23.8245   1.0000000
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12626   0.16374   2.33908   35.1205   0.16199   12.8095   1.0000000
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89539   0.05461   0.78009   35.7147   0.05918   6.55151   1.0000000
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.64247   0.06753   0.96471   36.2579   0.08033   9.52837   1.0000000
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12067   -0.1907   2.72383   34.2254   -0.1545   32.0713   1.0000000
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37023   -0.1902   2.71752   34.2119   -0.1543   28.4635   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               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62471   -0.3047   4.35301   34.2898   -0.2490   51.6923   1.0000000
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87720   -0.3472   4.96006   34.3104   -0.2847   78.7964   1.0000000
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10435   -0.3444   4.91934   34.3145   -0.2834   58.8305   1.0000000
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38181   -0.3518   5.02593   34.2851   -0.2889   68.5343   1.0000000
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67746   -0.2975   4.24940   34.1889   -0.2421   44.6755   1.0000000
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95893   -0.2489   3.55620   34.1102   -0.2013   37.1445   1.0000000
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25038   -0.2104   3.00541   34.0320   -0.1689   35.0628   1.0000000
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18235   0.16765   2.39506   33.9706   0.13702   25.2808   1.0000000
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33464   0.39536   5.64795   33.8535   0.32275   66.9924   1.0000000
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45584   0.25416   3.63080   34.0593   0.21328   35.4159   1.0000000
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64768   0.06232   0.89031   34.2565   0.05347   8.07182   1.0000000
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77869   -0.1587   2.26701   34.5417   -0.1408   29.2303   1.0000000
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19114   -0.1511   2.15910   33.3749   -0.1074   22.2870   1.0000000
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42721   -0.1072   1.53150   33.3394   -0.0761   15.7989   1.0000000
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67741   -0.1574   2.24866   33.3616   -0.1121   20.6883   1.0000000
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92449   -0.1445   2.06409   33.3409   -0.1029   21.3637   1.0000000
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15724   -0.1272   1.81777   33.3276   -0.0908   18.8403   1.0000000
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44380   -0.1838   2.62566   33.3287   -0.1310   27.1978   1.0000000
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77261   -0.1826   2.60869   33.2580   -0.1291   26.7868   1.0000000
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11256   -0.1626   2.32225   33.1667   -0.1136   23.5824   1.0000000
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44019   -0.1202   1.71701   33.0694   -0.0831   17.2456   1.0000000
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74817   -0.0882   1.25960   32.9937   -0.0605   12.5509   1.0000000
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0449   -0.0249   0.35629   32.9051   -0.0170   3.12852   1.0000000
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3090   -0.0090   0.12853   32.8713   -0.0061   1.12542   1.0000000
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5535   -0.0835   1.19295   32.9125   -0.0569   9.45354   1.0000000
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8371   -0.2271   3.24402   32.9750   -0.1555   13.5941   1.0000000
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6754   -0.1454   2.07742   30.3339   -0.0630   6.53439   1.0000000
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1332   -0.2132   3.04523   30.3552   -0.0927   10.2622   1.0000000
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5384   -0.3684   5.26250   30.4396   -0.1621   26.9148   1.0000000
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8320   -0.2220   3.17213   30.4405   -0.0986   18.1866   1.0000000
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4727   -0.0027   0.03845   30.7082   -0.0013   0.23226   1.0000000
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1373   0.00275   0.03922   30.9741   0.00135   0.24951   1.0000000
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8333   0.13674   1.95348   31.1715   0.07017   10.5924   1.0000000
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3788   0.24123   3.44613   31.4725   0.13114   27.2203   1.0000000
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1361   0.10391   1.48449   31.8078   0.05952   9.88396   1.0000000
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88250   0.00750   0.10718   31.6098   0.00404   0.95741   1.0000000
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2555   -0.0055   0.07832   31.6578   -0.0030   0.70946   1.0000000
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5995   0.01050   0.14997   31.7074   0.00579   1.60314   1.0000000
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9666   -0.0066   0.09398   31.7638   -0.0037   0.87280   1.0000000
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4092   -0.0592   0.84536   31.7989   -0.0333   7.90087   1.0000000
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6376   -0.0476   0.67934   31.7912   -0.0268   5.56284   1.0000000
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8414   -0.0614   0.87745   31.8118   -0.0348   8.25289   1.0000000
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8598   0.09019   1.28837   30.1538   0.03820   7.04884   1.0000000
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0967   0.02330   0.33293   30.1743   0.00990   1.82608   1.0000000
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3597   -0.0297   0.42467   30.1781   -0.0126   2.09765   1.0000000
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5976   -0.0376   0.53726   30.1737   -0.0160   2.95045   1.0000000
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8060   -0.0360   0.51426   30.1778   -0.0153   2.83045   1.0000000
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0684   -0.0884   1.26234   30.1821   -0.0377   7.82028   1.0000000
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3082   -0.0782   1.11701   30.1693   -0.0333   6.91841   1.0000000
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5935   -0.1235   1.76427   30.1609   -0.0526   10.9099   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               GPa                       cm^3/mol
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8990   -0.1490   2.12793   30.1353   -0.0632   13.1111   1.0000000
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1389   -0.1289   1.84160   30.1184   -0.0546   11.3395   1.0000000
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.2992   -0.0792   1.13111   30.1227   -0.0337   6.99482   1.0000000
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3573   0.00265   0.03792   30.1571   0.00114   0.21080   1.0000000
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2765   0.04355   0.62212   30.2704   0.01916   3.53498   1.0000000
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0732   0.09681   1.38300   30.4359   0.04398   7.30267   1.0000000
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7047   -0.3147   4.49614   27.8172   -0.0882   14.6510   1.0000000
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3323   -0.1823   2.60389   27.7086   -0.0501   8.32284   1.0000000
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4552   -0.2152   3.07410   27.7415   -0.0595   9.88586   1.0000000
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5620   -0.1920   2.74334   27.7637   -0.0534   8.87204   1.0000000
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6334   -0.1934   2.76301   27.8031   -0.0543   9.00918   1.0000000
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5826   -0.0626   0.89466   27.8400   -0.0178   4.21286   1.0000000
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5570   -0.0970   1.38621   27.9176   -0.0279   7.72381   1.0000000
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4131   -0.1631   2.33048   28.0406   -0.0479   13.2633   1.0000000
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1579   -0.1279   1.82691   28.1697   -0.0385   10.6614   1.0000000
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7963   -0.0563   0.80457   28.3240   -0.0175   5.80743   1.0000000
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2946   0.07536   1.07651   28.5086   0.02430   8.07136   1.0000000
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7301   0.27992   3.99887   28.6966   0.09401   31.2200   1.0000000
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1851   0.36487   5.21240   28.9263   0.12813   35.4603   1.0000000
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6024   0.45762   6.53746   29.1771   0.16875   31.1345   1.0000000
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0615   0.38851   5.55014   29.4862   0.15119   31.3813   1.0000000
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6963   0.11374   1.62487   29.4166   0.04251   14.1189   1.0000000
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0805   0.14952   2.13601   29.5362   0.05779   15.9945   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 123 DATA:
      MAXIMUM DELTA-PRESSURE= 0.458


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      94.8
    q    :      94.8     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00283   0.00471
    q    :   0.00471   0.00872

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

EOSFIT-7.6>fit
     123 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18(5)           :Gruneisen parameter at Tref,Pref
       q:  1.51(9)           :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)?y

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17755         -0.00001          0.05321          -0.00
 q       1         1.50713         -0.00001          0.09336          -0.00
     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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17755         -0.00001          0.05321          -0.00
 q       1         1.50713         -0.00001          0.09336          -0.00
     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 123 LOADED DATA ARE AS FOLLOWS:
<-------------------------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               GPa                       cm^3/mol
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.17032   0.01968       INF   39.2328   0.03464   11.9840   1.0000000
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02519   -0.0152       INF   37.9298   -0.0219   12.1115   1.0000000
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36918   -0.0192   0.63938   36.2353   -0.0213   7.22903   1.0000000
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08292   0.02708   0.90275   34.5226   0.02318   8.36836   1.0000000
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19589   0.06411   1.60285   32.9099   0.04256   16.4372   1.0000000
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51170   0.03830       INF   32.7209   0.02463   9.29581   1.0000000
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37455   -0.0146       INF   31.6563   -0.0079   3.34589   1.0000000
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0745   -0.0545   2.72446   30.8200   -0.0256   16.3356   1.0000000
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1212   -0.0612   2.04137   29.9300   -0.0248   11.7468   1.0000000
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8666   -0.0066   0.04410   29.2425   -0.0024   0.77504   1.0000000
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5743   0.17565   8.78258   28.5985   0.05691   22.4986   1.0000000
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6751   0.00492   0.16384   28.3063   0.00151   0.54394   1.0000000
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5315   -0.1215       INF   27.7998   -0.0339   16.0913   1.0000000
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4121   -0.0221   0.73713   27.2710   -0.0056   1.83327   1.0000000
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6388   0.36115       INF   26.8753   0.08634   29.2587   1.0000000
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1215   -0.1015   3.38472   26.4160   -0.0221   10.7928   1.0000000
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6173   -0.1473       INF   26.1087   -0.0303   14.3530   1.0000000
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34955   0.08045   1.14926   38.0337   0.12021   33.2696   1.0000000
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57515   0.08485   1.21219   38.0590   0.12801   30.3665   1.0000000
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77687   0.05313   0.75900   38.1763   0.08174   19.3907   1.0000000
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.94208   0.02792   0.39885   38.3446   0.04419   9.17229   1.0000000
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93297   0.02703   0.38610   38.7686   0.04594   8.47691   1.0000000
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.95021  -0.00021   0.00300   39.2280  -0.00039   0.07179   1.0000000
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.91388   0.00612   0.08742   39.7694   0.01229   1.70027   1.0000000
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89439   -0.0044   0.06276   40.3695   -0.0097   1.24399   1.0000000
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07161   -0.0416   0.59437   35.0103   -0.0385   5.81215   1.0000000
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.33003   -0.0500   0.71477   34.9976   -0.0463   8.54940   1.0000000
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47945   -0.0794   1.13497   35.1075   -0.0749   15.5535   1.0000000
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57544   -0.0954   1.36342   35.2593   -0.0924   21.9136   1.0000000
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61164   -0.0716   1.02348   35.4361   -0.0717   17.0017   1.0000000
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58521   -0.0252   0.36020   35.6611   -0.0263   5.46347   1.0000000
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52185   0.01815   0.25932   35.9401   0.01995   4.14194   1.0000000
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46618   0.02382   0.34033   36.2689   0.02771   5.11261   1.0000000
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.40054   0.03946   0.56366   36.6188   0.04879   8.10240   1.0000000
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31971   0.12029   1.71836   36.9273   0.15829   21.9040   1.0000000
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40768   -0.0677   0.96690   32.5068   -0.0420   5.81556   1.0000000
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34778   -0.0478   0.68257   32.6760   -0.0306   4.23405   1.0000000
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32185   -0.0218   0.31207   32.8248   -0.0144   2.38809   1.0000000
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25978   0.03022   0.43166   32.9850   0.02052   3.78660   1.0000000
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20928   0.04072   0.58171   33.1715   0.02859   5.93538   1.0000000
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16242   0.00758   0.10827   33.3939   0.00552   1.01914   1.0000000
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94678   0.15321   2.18878   33.6183   0.11710   19.4455   1.0000000
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77719   0.20281   2.89721   33.8921   0.16307   20.8296   1.0000000
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63367   0.13633   1.94755   34.2558   0.11615   27.5522   1.0000000
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37335   0.15665   2.23785   34.6717   0.14347   23.8245   1.0000000
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12626   0.16374   2.33912   35.1205   0.16199   12.8095   1.0000000
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89539   0.05461   0.78014   35.7147   0.05918   6.55151   1.0000000
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.64247   0.06753   0.96476   36.2579   0.08034   9.52883   1.0000000
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12067   -0.1907   2.72383   34.2254   -0.1545   32.0713   1.0000000
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37023   -0.1902   2.71752   34.2119   -0.1543   28.4642   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               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62471   -0.3047   4.35300   34.2898   -0.2490   51.6923   1.0000000
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87720   -0.3472   4.96005   34.3104   -0.2847   78.7964   1.0000000
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10435   -0.3444   4.91933   34.3145   -0.2834   58.8305   1.0000000
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38181   -0.3518   5.02591   34.2851   -0.2889   68.5343   1.0000000
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67746   -0.2975   4.24938   34.1889   -0.2421   44.6741   1.0000000
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95893   -0.2489   3.55618   34.1102   -0.2013   37.1438   1.0000000
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25038   -0.2104   3.00540   34.0320   -0.1689   35.0628   1.0000000
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18234   0.16765   2.39507   33.9706   0.13702   25.2808   1.0000000
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33464   0.39536   5.64796   33.8535   0.32275   66.9932   1.0000000
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45584   0.25416   3.63084   34.0593   0.21328   35.4153   1.0000000
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64768   0.06232   0.89034   34.2565   0.05347   8.07240   1.0000000
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77869   -0.1587   2.26698   34.5417   -0.1408   29.2295   1.0000000
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19114   -0.1511   2.15909   33.3749   -0.1074   22.2878   1.0000000
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42721   -0.1072   1.53150   33.3394   -0.0761   15.7989   1.0000000
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67741   -0.1574   2.24866   33.3616   -0.1121   20.6883   1.0000000
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92449   -0.1445   2.06409   33.3409   -0.1029   21.3629   1.0000000
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15724   -0.1272   1.81776   33.3276   -0.0908   18.8403   1.0000000
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44380   -0.1838   2.62566   33.3287   -0.1310   27.1970   1.0000000
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77261   -0.1826   2.60869   33.2580   -0.1290   26.7860   1.0000000
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11256   -0.1626   2.32225   33.1667   -0.1136   23.5816   1.0000000
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44019   -0.1202   1.71701   33.0694   -0.0831   17.2471   1.0000000
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74817   -0.0882   1.25959   32.9937   -0.0605   12.5501   1.0000000
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0449   -0.0249   0.35629   32.9051   -0.0170   3.12852   1.0000000
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3090   -0.0090   0.12851   32.8713   -0.0061   1.12542   1.0000000
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5535   -0.0835   1.19294   32.9125   -0.0569   9.45354   1.0000000
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8371   -0.2271   3.24400   32.9750   -0.1555   13.5941   1.0000000
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6754   -0.1454   2.07742   30.3339   -0.0630   6.53439   1.0000000
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1332   -0.2132   3.04525   30.3552   -0.0927   10.2624   1.0000000
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5384   -0.3684   5.26251   30.4396   -0.1621   26.9151   1.0000000
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8321   -0.2221   3.17215   30.4405   -0.0986   18.1873   1.0000000
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4727   -0.0027   0.03847   30.7082   -0.0013   0.23226   1.0000000
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1373   0.00275   0.03922   30.9741   0.00135   0.24880   1.0000000
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8333   0.13674   1.95345   31.1715   0.07017   10.5924   1.0000000
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3788   0.24123   3.44612   31.4725   0.13114   27.2199   1.0000000
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1361   0.10391   1.48449   31.8078   0.05952   9.88396   1.0000000
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88250   0.00750   0.10718   31.6098   0.00404   0.95741   1.0000000
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2555   -0.0055   0.07834   31.6578   -0.0030   0.70946   1.0000000
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5995   0.01050   0.14996   31.7074   0.00579   1.60314   1.0000000
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9666   -0.0066   0.09398   31.7638   -0.0037   0.87280   1.0000000
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4092   -0.0592   0.84538   31.7989   -0.0333   7.90133   1.0000000
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6376   -0.0476   0.67936   31.7912   -0.0268   5.56284   1.0000000
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8414   -0.0614   0.87746   31.8118   -0.0348   8.25244   1.0000000
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8598   0.09019   1.28837   30.1538   0.03821   7.04919   1.0000000
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0967   0.02330   0.33293   30.1743   0.00990   1.82608   1.0000000
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3597   -0.0297   0.42468   30.1781   -0.0126   2.09765   1.0000000
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5976   -0.0376   0.53729   30.1737   -0.0160   2.95045   1.0000000
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8060   -0.0360   0.51428   30.1778   -0.0153   2.83045   1.0000000
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0684   -0.0884   1.26235   30.1821   -0.0377   7.82068   1.0000000
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3082   -0.0782   1.11703   30.1693   -0.0333   6.91881   1.0000000
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5935   -0.1235   1.76430   30.1609   -0.0526   10.9099   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               GPa                       cm^3/mol
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8990   -0.1490   2.12796   30.1353   -0.0632   13.1115   1.0000000
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1389   -0.1289   1.84163   30.1184   -0.0546   11.3399   1.0000000
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.2992   -0.0792   1.13114   30.1227   -0.0337   6.99482   1.0000000
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3573   0.00265   0.03789   30.1571   0.00114   0.21115   1.0000000
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2765   0.04355   0.62211   30.2704   0.01916   3.53427   1.0000000
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0732   0.09681   1.38296   30.4359   0.04398   7.30267   1.0000000
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7047   -0.3147   4.49617   27.8172   -0.0882   14.6510   1.0000000
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3323   -0.1823   2.60389   27.7086   -0.0501   8.32284   1.0000000
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4552   -0.2152   3.07413   27.7415   -0.0595   9.88586   1.0000000
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5620   -0.1920   2.74337   27.7637   -0.0534   8.87235   1.0000000
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6334   -0.1934   2.76304   27.8031   -0.0543   9.00949   1.0000000
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5826   -0.0626   0.89471   27.8400   -0.0178   4.21241   1.0000000
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5570   -0.0970   1.38623   27.9176   -0.0279   7.72328   1.0000000
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4131   -0.1631   2.33053   28.0406   -0.0479   13.2638   1.0000000
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1579   -0.1279   1.82694   28.1698   -0.0385   10.6619   1.0000000
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7963   -0.0563   0.80463   28.3240   -0.0175   5.80806   1.0000000
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2946   0.07535   1.07645   28.5086   0.02430   8.07136   1.0000000
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7301   0.27992   3.99881   28.6966   0.09400   31.2194   1.0000000
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1851   0.36486   5.21235   28.9263   0.12813   35.4603   1.0000000
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6024   0.45762   6.53741   29.1771   0.16875   31.1345   1.0000000
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0615   0.38851   5.55008   29.4862   0.15119   31.3813   1.0000000
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6963   0.11374   1.62487   29.4166   0.04251   14.1189   1.0000000
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0805   0.14952   2.13599   29.5362   0.05779   15.9945   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 123 DATA:
      MAXIMUM DELTA-PRESSURE= 0.458


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      94.8
    q    :      94.8     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00283   0.00471
    q    :   0.00471   0.00872

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18(5)           :Gruneisen parameter at Tref,Pref
       q:  1.51(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/unweighted_printed_theta/fitted.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>