***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/rbi/unweighted_printed_theta/run.mcr

***** Running macro

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


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


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


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



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

  THE 121 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    0.54000   0.00000   300.000   0.00000   49.3096   0.00259
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542

       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):51.11
          VALUE OF K0    (    10.000):13.68
          VALUE OF Kp    (     4.000):4.96
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6800           :Bulk modulus: same units as pressure data
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :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    (    51.110):51.11
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):118.0
    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):2.22
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.43

*****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:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6800           :Bulk modulus: same units as pressure data
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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/rbi/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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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/rbi/unweighted_printed_theta/initial.eos


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


EOSFIT-7.6>list

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

  THE 121 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    0.54000   0.00000   300.000   0.00000   49.3096   0.00259   0.53624   0.00376       INF   49.2983   0.01137   4.39140
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45552   0.00448   0.14944   46.8910   0.01022   3.61199
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64861   -0.0086   0.21535   44.5588   -0.0148   4.40131
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20127   -0.0513   0.85445   42.2961   -0.0668   21.3386
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07599   -0.0460   0.76648   40.1494   -0.0459   12.0968
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88832   -0.0583   0.97207   38.5281   -0.0473   16.3495
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0207   -0.0107   0.35505   36.9347   -0.0070   1.84906
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8602   -0.0202   0.33600   35.8168   -0.0114   3.79307
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4934   -0.0034   0.05606   34.9366   -0.0017   0.49997
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8711   -0.0111   0.37136   34.2792   -0.0051   1.72969
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9797   -0.0097   0.16111   33.3725   -0.0039   1.13576
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6492   0.06080   0.75996   32.7041   0.02230   6.98702
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1858   0.00419       INF   32.1825   0.00143   0.40846
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4854   0.00456   0.15195   31.4439   0.00139   0.44341
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3108   0.02915   0.97173   30.9037   0.00818   2.47044
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1053   -0.0553   2.76432   30.4409   -0.0144   3.86504
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39985   0.03015   0.43075   45.7031   0.06036   9.11125
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60691   0.05309   0.75842   45.6547   0.10637   16.0573
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79340   0.03660   0.52282   45.7267   0.07411   9.46660
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93883   0.03117   0.44530   45.8617   0.06439   8.22456
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.91119   0.04881   0.69724   46.3216   0.10734   12.7318
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96816   -0.0182   0.25937   46.8131   -0.0422   3.68699
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.90011   0.01989   0.28409   47.3911   0.05010   3.46653
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84548   0.04452   0.63594   48.0194   0.12224   8.11925
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05788   -0.0279   0.39830   41.6825   -0.0339   4.33423
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30692   -0.0269   0.38458   41.6185   -0.0326   4.16369
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43623   -0.0362   0.51761   41.7135   -0.0445   6.71279
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53769   -0.0577   0.82419   41.8604   -0.0722   10.8970
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58445   -0.0445   0.63505   42.0368   -0.0571   7.89642
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55329   0.00671   0.09587   42.2713   0.00893   1.05966
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49513   0.04487   0.64095   42.5696   0.06238   6.90582
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42944   0.06056   0.86520   42.9247   0.08843   10.4889
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37421   0.06579   0.93981   43.2987   0.10107   11.1888
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26400   0.17600   2.51429   43.6136   0.28543   27.8805
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24763   0.09236   1.31949   38.4219   0.07468   5.90552
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17561   0.12439   1.77702   38.6099   0.10345   10.1053
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19845   0.10155   1.45070   38.7698   0.08630   10.2360
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18322   0.10678   1.52546   38.9425   0.09303   12.8727
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.13225   0.11775   1.68221   39.1467   0.10563   15.9461
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06322   0.10678   1.52540   39.3941   0.09906   14.9545
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98839   0.11161   1.59444   39.6413   0.10719   17.7998
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.85042   0.12958   1.85116   39.9474   0.12993   17.9798
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.55043   0.21957   3.13668   40.3615   0.23432   29.9308
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.29029   0.23971   3.42442   40.8346   0.27316   30.2394
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.11386   0.17614   2.51623   41.3407   0.21387   23.6761
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.90181   0.04819   0.68844   42.0146   0.06333   5.00754
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62720   0.08280   1.18287   42.6131   0.11819   10.9030
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01170   -0.0817   1.16720   40.6540   -0.0871   11.1243
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26941   -0.0894   1.27722   40.5955   -0.0948   12.1056
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50929   -0.1893   2.70416   40.6550   -0.2013   25.7067
<-------------------------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    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.76154   -0.2315   3.30778   40.6397   -0.2455   29.1236
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.02223   -0.2622   3.74618   40.6029   -0.2768   35.3623
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24366   -0.2137   3.05228   40.5235   -0.2245   28.6809
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.54059   -0.1606   2.29413   40.3604   -0.1663   21.2370
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.86233   -0.1523   2.17619   40.2206   -0.1553   21.4960
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.19115   -0.1512   2.15931   40.0828   -0.1518   22.9117
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.43007   -0.0801   1.14384   39.9668   -0.0797   13.2409
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63985   0.09015   1.28790   39.7832   0.08881   14.7479
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.78366   -0.0737   1.05223   39.9966   -0.0740   11.1676
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.84133   -0.1313   1.87616   40.1962   -0.1351   20.3987
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.92059   -0.3006   4.29414   40.4989   -0.3186   37.7850
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.40107   -0.0811   1.15820   39.4653   -0.0745   15.4584
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61831   -0.0983   1.40444   39.4589   -0.0903   16.6652
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.85093   -0.0709   1.01336   39.3973   -0.0649   11.9707
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08836   -0.0584   0.83372   39.3452   -0.0532   8.82833
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.38002   -0.1200   1.71452   39.3116   -0.1087   18.0475
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67590   -0.0859   1.22711   39.1876   -0.0769   12.7614
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02752   -0.0775   1.10752   39.0387   -0.0682   11.3235
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35920   -0.0392   0.55996   38.8834   -0.0339   5.12169
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.66296   -0.0030   0.04228   38.7562   -0.0025   0.38064
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94923   0.07077   1.01094   38.6139   0.05968   6.19430
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2340   0.06596   0.94235   38.5401   0.05519   7.63671
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4711   -0.0011   0.01640   38.5583  -0.00097   0.13355
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6329   -0.0229   0.32650   38.6019   -0.0193   2.13133
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7425   -0.2125   3.03587   35.6349   -0.1169   9.24408
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1171   -0.1971   2.81581   35.6230   -0.1086   9.01646
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4183   -0.2483   3.54699   35.6898   -0.1381   17.6424
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7609   -0.1509   2.15510   35.6508   -0.0840   11.6232
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5186   -0.0486   0.69496   35.9432   -0.0284   3.36540
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2453   -0.1053   1.50442   36.2517   -0.0640   8.17827
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0179   -0.0479   0.68395   36.4731   -0.0301   3.12487
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5623   0.05770   0.82427   36.8202   0.03828   5.29719
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2875   -0.0475   0.67915   37.2066   -0.0331   3.23579
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0303   -0.1403   2.00438   37.2668   -0.0963   19.9979
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3962   -0.1462   2.08833   37.2779   -0.1008   18.6008
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7343   -0.1243   1.77593   37.2898   -0.0862   13.0150
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.1020   -0.1420   2.02793   37.3091   -0.0989   14.9338
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5622   -0.2122   3.03078   37.3006   -0.1476   20.4307
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8130   -0.2230   3.18534   37.2648   -0.1546   19.7464
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0174   -0.2374   3.39099   37.2641   -0.1647   19.5341
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6874   0.26256   3.75088   35.4056   0.14248   18.1989
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9605   0.15951   2.27878   35.4129   0.08642   10.2501
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1811   0.14887   2.12676   35.3989   0.08057   10.2915
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4865   0.07346   1.04949   35.3742   0.03957   4.69292
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7458   0.02421   0.34582   35.3605   0.01300   1.54199
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9661   0.01390   0.19864   35.3467   0.00746   0.82601
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2225   0.00751   0.10733   35.3116   0.00402   0.41689
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5267   -0.0567   0.81051   35.2820   -0.0302   2.78294
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.8010   -0.0510   0.72821   35.2312   -0.0270   2.79745
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0619   -0.0519   0.74125   35.1912   -0.0273   2.83467
<-------------------------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    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2874   -0.0674   0.96327   35.1777   -0.0355   3.46308
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3643   -0.0043   0.06132   35.2011   -0.0023   0.25084
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3412   -0.0212   0.30253   35.3210   -0.0114   1.11412
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0948   0.07516   1.07373   35.5040   0.04173   3.84994
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.5010   -0.1110   1.58544   32.4171   -0.0390   5.89104
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1247   0.02530   0.36147   32.3157   0.00877   1.82116
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2922   -0.0522   0.74515   32.3456   -0.0181   3.34811
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3583   0.01172   0.16749   32.3619   0.00410   0.75662
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4632   -0.0232   0.33180   32.3995   -0.0082   1.69526
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5075   0.01255   0.17926   32.4338   0.00444   0.81855
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4839   -0.0239   0.34161   32.5185   -0.0086   1.77919
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4397   -0.1897   2.70933   32.6592   -0.0691   12.7569
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2255   -0.1955   2.79271   32.8068   -0.0729   10.9995
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8777   -0.1377   1.96781   32.9849   -0.0528   9.74520
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4148   -0.0448   0.64054   33.1998   -0.0178   3.28406
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7882   0.22180   3.16851   33.4179   0.09167   13.8379
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2390   0.31102   4.44320   33.6862   0.13414   22.2751
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6834   0.37658   5.37970   33.9792   0.16998   28.2257
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1543   0.29567   4.22382   34.3418   0.14039   15.5418
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5730   0.23695   3.38505   34.4694   0.11271   15.5960
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9816   0.24844   3.54919   34.4873   0.11958   22.0636

EOSFIT-7.6>fit
     121 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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21780         -0.00220          0.05734          -0.04
 q       1         1.43484          0.00484          0.08471           0.06
     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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21786          0.00006          0.05738           0.00
 q       1         1.43493          0.00010          0.08487           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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21786          0.00006          0.05738           0.00
 q       1         1.43493          0.00010          0.08487           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 121 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    0.54000   0.00000   300.000   0.00000   49.3096   0.00259   0.53624   0.00376       INF   49.2983   0.01137   4.39140   1.0000000
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45552   0.00448   0.14944   46.8910   0.01022   3.61199   1.0000000
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64861   -0.0086   0.21535   44.5588   -0.0148   4.40131   1.0000000
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20127   -0.0513   0.85445   42.2961   -0.0668   21.3386   1.0000000
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07599   -0.0460   0.76648   40.1494   -0.0459   12.0968   1.0000000
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88832   -0.0583   0.97207   38.5281   -0.0473   16.3495   1.0000000
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0207   -0.0107   0.35505   36.9347   -0.0070   1.84906   1.0000000
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8602   -0.0202   0.33600   35.8168   -0.0114   3.79307   1.0000000
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4934   -0.0034   0.05606   34.9366   -0.0017   0.49997   1.0000000
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8711   -0.0111   0.37136   34.2792   -0.0051   1.72969   1.0000000
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9797   -0.0097   0.16111   33.3725   -0.0039   1.13576   1.0000000
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6492   0.06080   0.75996   32.7041   0.02230   6.98702   1.0000000
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1858   0.00419       INF   32.1825   0.00143   0.40846   1.0000000
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4854   0.00456   0.15195   31.4439   0.00139   0.44341   1.0000000
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3108   0.02915   0.97173   30.9037   0.00818   2.47044   1.0000000
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1053   -0.0553   2.76432   30.4409   -0.0144   3.86504   1.0000000
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39923   0.03077   0.43957   45.7019   0.06159   9.29725   1.0000000
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60598   0.05402   0.77168   45.6528   0.10823   16.3377   1.0000000
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79217   0.03783   0.54047   45.7242   0.07662   9.78673   1.0000000
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93730   0.03270   0.46721   45.8585   0.06757   8.63045   1.0000000
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90941   0.05059   0.72274   46.3176   0.11127   13.1974   1.0000000
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96612   -0.0161   0.23026   46.8084   -0.0375   3.27391   1.0000000
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89789   0.02211   0.31591   47.3855   0.05571   3.85452   1.0000000
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84310   0.04690   0.67003   48.0128   0.12880   8.55531   1.0000000
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05711   -0.0271   0.38729   41.6815   -0.0330   4.21436   1.0000000
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30576   -0.0258   0.36797   41.6171   -0.0312   3.98291   1.0000000
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43469   -0.0347   0.49552   41.7116   -0.0426   6.42544   1.0000000
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53577   -0.0558   0.79670   41.8580   -0.0698   10.5319   1.0000000
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58216   -0.0422   0.60233   42.0339   -0.0541   7.48996   1.0000000
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55065   0.00935   0.13351   42.2678   0.01244   1.47548   1.0000000
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49217   0.04783   0.68323   42.5654   0.06649   7.36106   1.0000000
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42617   0.06383   0.91186   42.9199   0.09321   11.0559   1.0000000
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37066   0.06934   0.99062   43.2932   0.10652   11.7922   1.0000000
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26019   0.17981   2.56870   43.6074   0.29159   28.4819   1.0000000
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24675   0.09325   1.33213   38.4211   0.07541   5.96253   1.0000000
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17429   0.12571   1.79589   38.6088   0.10456   10.2130   1.0000000
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19670   0.10330   1.47578   38.7683   0.08779   10.4125   1.0000000
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18104   0.10896   1.55663   38.9406   0.09492   13.1355   1.0000000
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12965   0.12035   1.71934   39.1444   0.10796   16.2974   1.0000000
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06022   0.10978   1.56830   39.3914   0.10184   15.3737   1.0000000
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98499   0.11501   1.64296   39.6381   0.11045   18.3401   1.0000000
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84665   0.13335   1.90498   39.9436   0.13371   18.5019   1.0000000
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54634   0.22366   3.19511   40.3572   0.23866   30.4848   1.0000000
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28590   0.24410   3.48720   40.8296   0.27814   30.7909   1.0000000
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10917   0.18083   2.58329   41.3350   0.21955   24.3045   1.0000000
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89685   0.05315   0.75925   42.0081   0.06983   5.52183   1.0000000
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62203   0.08797   1.25665   42.6058   0.12555   11.5822   1.0000000
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01089   -0.0809   1.15562   40.6532   -0.0862   11.0137   1.0000000
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26818   -0.0882   1.25976   40.5942   -0.0935   11.9404   1.0000000
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50765   -0.1877   2.68077   40.6532   -0.1995   25.4835   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    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.75949   -0.2295   3.27841   40.6375   -0.2434   28.8643   1.0000000
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01975   -0.2598   3.71078   40.6003   -0.2742   35.0276   1.0000000
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24076   -0.2108   3.01090   40.5204   -0.2215   28.2906   1.0000000
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53726   -0.1573   2.24656   40.3570   -0.1628   20.7965   1.0000000
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85856   -0.1486   2.12233   40.2168   -0.1515   20.9618   1.0000000
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18693   -0.1469   2.09906   40.0785   -0.1475   22.2708   1.0000000
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42542   -0.0754   1.07742   39.9621   -0.0751   12.4700   1.0000000
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63477   0.09523   1.36044   39.7782   0.09380   15.5764   1.0000000
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77816   -0.0682   0.97377   39.9910   -0.0685   10.3344   1.0000000
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83545   -0.1255   1.79219   40.1901   -0.1291   19.4825   1.0000000
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91432   -0.2943   4.20461   40.4922   -0.3119   36.9928   1.0000000
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39979   -0.0798   1.13986   39.4641   -0.0733   15.2130   1.0000000
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61659   -0.0966   1.37990   39.4573   -0.0887   16.3725   1.0000000
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84878   -0.0688   0.98258   39.3953   -0.0629   11.6075   1.0000000
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08577   -0.0558   0.79666   39.3429   -0.0508   8.43496   1.0000000
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37697   -0.1170   1.67107   39.3089   -0.1059   17.5895   1.0000000
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67240   -0.0824   1.17720   39.1845   -0.0737   12.2407   1.0000000
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02357   -0.0736   1.05100   39.0352   -0.0647   10.7445   1.0000000
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35478   -0.0348   0.49680   38.8795   -0.0301   4.54353   1.0000000
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65807   0.00193   0.02755   38.7520   0.00165   0.24877   1.0000000
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94388   0.07612   1.08738   38.6094   0.06419   6.66187   1.0000000
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2282   0.07178   1.02550   38.5353   0.06004   8.30816   1.0000000
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4649   0.00513   0.07331   38.5531   0.00429   0.59385   1.0000000
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6261   -0.0161   0.23043   38.5962   -0.0136   1.50380   1.0000000
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7415   -0.2115   3.02170   35.6343   -0.1164   9.20094   1.0000000
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1151   -0.1951   2.78722   35.6219   -0.1075   8.92429   1.0000000
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4153   -0.2453   3.50398   35.6881   -0.1364   17.4280   1.0000000
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7568   -0.1468   2.09762   35.6485   -0.0818   11.3128   1.0000000
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5137   -0.0437   0.62389   35.9403   -0.0255   3.02153   1.0000000
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2399   -0.0999   1.42700   36.2484   -0.0607   7.75678   1.0000000
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0120   -0.0420   0.60026   36.4694   -0.0264   2.74242   1.0000000
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5561   0.06395   0.91354   36.8161   0.04242   5.86993   1.0000000
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2809   -0.0409   0.58417   37.2020   -0.0285   2.78343   1.0000000
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0294   -0.1394   1.99105   37.2662   -0.0957   19.8648   1.0000000
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3943   -0.1443   2.06149   37.2766   -0.0995   18.3608   1.0000000
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7315   -0.1215   1.73554   37.2878   -0.0843   12.7184   1.0000000
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0982   -0.1382   1.97396   37.3065   -0.0963   14.5353   1.0000000
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5574   -0.2074   2.96303   37.2973   -0.1443   19.9725   1.0000000
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8077   -0.2177   3.11064   37.2612   -0.1509   19.2811   1.0000000
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0117   -0.2317   3.30943   37.2601   -0.1607   19.0617   1.0000000
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6864   0.26355   3.76502   35.4051   0.14301   18.2666   1.0000000
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9590   0.16101   2.30014   35.4121   0.08722   10.3455   1.0000000
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1791   0.15088   2.15539   35.3978   0.08165   10.4289   1.0000000
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4840   0.07598   1.08544   35.3729   0.04092   4.85310   1.0000000
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7428   0.02724   0.38911   35.3588   0.01463   1.73564   1.0000000
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9626   0.01745   0.24925   35.3448   0.00937   1.03674   1.0000000
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2184   0.01157   0.16534   35.3094   0.00619   0.64216   1.0000000
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5222   -0.0522   0.74502   35.2795   -0.0277   2.55842   1.0000000
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7959   -0.0459   0.65524   35.2285   -0.0242   2.51636   1.0000000
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0563   -0.0463   0.66080   35.1882   -0.0243   2.52666   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    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2813   -0.0613   0.87536   35.1744   -0.0322   3.14673   1.0000000
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3576   0.00236   0.03377   35.1976   0.00126   0.13936   1.0000000
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3340   -0.0140   0.20050   35.3172   -0.0076   0.73852   1.0000000
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0872   0.08275   1.18215   35.4997   0.04594   4.23775   1.0000000
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4982   -0.1082   1.54561   32.4161   -0.0380   5.74362   1.0000000
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1236   0.02641   0.37722   32.3153   0.00916   1.90113   1.0000000
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2905   -0.0505   0.72139   32.3450   -0.0176   3.24113   1.0000000
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3561   0.01395   0.19926   32.3611   0.00488   0.90020   1.0000000
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4604   -0.0204   0.29196   32.3985   -0.0072   1.49097   1.0000000
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5041   0.01590   0.22714   32.4326   0.00562   1.03744   1.0000000
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4800   -0.0200   0.28578   32.5171   -0.0072   1.48701   1.0000000
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4352   -0.1852   2.64557   32.6575   -0.0675   12.4549   1.0000000
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2205   -0.1905   2.72121   32.8049   -0.0710   10.7167   1.0000000
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8722   -0.1322   1.88882   32.9828   -0.0507   9.35317   1.0000000
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4088   -0.0388   0.55428   33.1974   -0.0154   2.84135   1.0000000
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7817   0.22832   3.26168   33.4152   0.09435   14.2433   1.0000000
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2320   0.31802   4.54309   33.6832   0.13715   22.7749   1.0000000
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6760   0.38403   5.48613   33.9758   0.17333   28.7819   1.0000000
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1464   0.30356   4.33655   34.3381   0.14412   15.9540   1.0000000
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5720   0.23798   3.39969   34.4690   0.11319   15.6630   1.0000000
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9763   0.25366   3.62376   34.4848   0.12208   22.5246   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 121 DATA:
      MAXIMUM DELTA-PRESSURE= 0.384


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      95.7
    q    :      95.7     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00329   0.00466
    q    :   0.00466   0.00720

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

EOSFIT-7.6>fit
     121 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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22(6)           :Gruneisen parameter at Tref,Pref
       q:  1.43(8)           :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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21786         -0.00000          0.05738          -0.00
 q       1         1.43493         -0.00000          0.08487          -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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21786         -0.00000          0.05738          -0.00
 q       1         1.43493         -0.00000          0.08487          -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 121 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    0.54000   0.00000   300.000   0.00000   49.3096   0.00259   0.53624   0.00376       INF   49.2983   0.01137   4.39140   1.0000000
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45552   0.00448   0.14944   46.8910   0.01022   3.61199   1.0000000
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64861   -0.0086   0.21535   44.5588   -0.0148   4.40131   1.0000000
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20127   -0.0513   0.85445   42.2961   -0.0668   21.3386   1.0000000
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07599   -0.0460   0.76648   40.1494   -0.0459   12.0968   1.0000000
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88832   -0.0583   0.97207   38.5281   -0.0473   16.3495   1.0000000
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0207   -0.0107   0.35505   36.9347   -0.0070   1.84906   1.0000000
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8602   -0.0202   0.33600   35.8168   -0.0114   3.79307   1.0000000
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4934   -0.0034   0.05606   34.9366   -0.0017   0.49997   1.0000000
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8711   -0.0111   0.37136   34.2792   -0.0051   1.72969   1.0000000
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9797   -0.0097   0.16111   33.3725   -0.0039   1.13576   1.0000000
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6492   0.06080   0.75996   32.7041   0.02230   6.98702   1.0000000
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1858   0.00419       INF   32.1825   0.00143   0.40846   1.0000000
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4854   0.00456   0.15195   31.4439   0.00139   0.44341   1.0000000
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3108   0.02915   0.97173   30.9037   0.00818   2.47044   1.0000000
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1053   -0.0553   2.76432   30.4409   -0.0144   3.86504   1.0000000
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39923   0.03077   0.43957   45.7019   0.06159   9.29725   1.0000000
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60598   0.05402   0.77168   45.6528   0.10823   16.3377   1.0000000
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79217   0.03783   0.54047   45.7242   0.07662   9.78673   1.0000000
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93730   0.03270   0.46721   45.8585   0.06757   8.63045   1.0000000
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90941   0.05059   0.72274   46.3176   0.11127   13.1974   1.0000000
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96612   -0.0161   0.23026   46.8084   -0.0375   3.27391   1.0000000
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89789   0.02211   0.31591   47.3855   0.05571   3.85452   1.0000000
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84310   0.04690   0.67003   48.0128   0.12880   8.55531   1.0000000
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05711   -0.0271   0.38729   41.6815   -0.0330   4.21436   1.0000000
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30576   -0.0258   0.36797   41.6171   -0.0312   3.98291   1.0000000
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43469   -0.0347   0.49552   41.7116   -0.0426   6.42544   1.0000000
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53577   -0.0558   0.79670   41.8580   -0.0698   10.5319   1.0000000
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58216   -0.0422   0.60233   42.0339   -0.0541   7.48996   1.0000000
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55065   0.00935   0.13351   42.2678   0.01244   1.47548   1.0000000
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49217   0.04783   0.68323   42.5654   0.06649   7.36106   1.0000000
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42617   0.06383   0.91186   42.9199   0.09321   11.0559   1.0000000
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37066   0.06934   0.99062   43.2932   0.10652   11.7922   1.0000000
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26019   0.17981   2.56870   43.6074   0.29159   28.4819   1.0000000
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24675   0.09325   1.33213   38.4211   0.07541   5.96253   1.0000000
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17429   0.12571   1.79589   38.6088   0.10456   10.2130   1.0000000
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19670   0.10330   1.47578   38.7683   0.08779   10.4125   1.0000000
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18104   0.10896   1.55663   38.9406   0.09492   13.1355   1.0000000
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12965   0.12035   1.71934   39.1444   0.10796   16.2974   1.0000000
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06022   0.10978   1.56830   39.3914   0.10184   15.3737   1.0000000
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98499   0.11501   1.64296   39.6381   0.11045   18.3401   1.0000000
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84665   0.13335   1.90498   39.9436   0.13371   18.5019   1.0000000
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54634   0.22366   3.19511   40.3572   0.23866   30.4848   1.0000000
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28590   0.24410   3.48720   40.8296   0.27814   30.7909   1.0000000
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10917   0.18083   2.58329   41.3350   0.21955   24.3045   1.0000000
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89685   0.05315   0.75925   42.0081   0.06983   5.52183   1.0000000
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62203   0.08797   1.25665   42.6058   0.12555   11.5822   1.0000000
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01089   -0.0809   1.15562   40.6532   -0.0862   11.0137   1.0000000
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26818   -0.0882   1.25976   40.5942   -0.0935   11.9404   1.0000000
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50765   -0.1877   2.68077   40.6532   -0.1995   25.4835   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    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.75949   -0.2295   3.27841   40.6375   -0.2434   28.8643   1.0000000
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01975   -0.2598   3.71078   40.6003   -0.2742   35.0276   1.0000000
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24076   -0.2108   3.01090   40.5204   -0.2215   28.2906   1.0000000
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53726   -0.1573   2.24656   40.3570   -0.1628   20.7965   1.0000000
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85856   -0.1486   2.12233   40.2168   -0.1515   20.9618   1.0000000
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18693   -0.1469   2.09906   40.0785   -0.1475   22.2708   1.0000000
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42542   -0.0754   1.07742   39.9621   -0.0751   12.4700   1.0000000
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63477   0.09523   1.36044   39.7782   0.09380   15.5764   1.0000000
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77816   -0.0682   0.97377   39.9910   -0.0685   10.3344   1.0000000
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83545   -0.1255   1.79219   40.1901   -0.1291   19.4825   1.0000000
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91432   -0.2943   4.20461   40.4922   -0.3119   36.9928   1.0000000
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39979   -0.0798   1.13986   39.4641   -0.0733   15.2130   1.0000000
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61659   -0.0966   1.37990   39.4573   -0.0887   16.3725   1.0000000
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84878   -0.0688   0.98258   39.3953   -0.0629   11.6075   1.0000000
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08577   -0.0558   0.79666   39.3429   -0.0508   8.43496   1.0000000
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37697   -0.1170   1.67107   39.3089   -0.1059   17.5895   1.0000000
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67240   -0.0824   1.17720   39.1845   -0.0737   12.2407   1.0000000
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02357   -0.0736   1.05100   39.0352   -0.0647   10.7445   1.0000000
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35478   -0.0348   0.49680   38.8795   -0.0301   4.54353   1.0000000
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65807   0.00193   0.02755   38.7520   0.00165   0.24877   1.0000000
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94388   0.07612   1.08738   38.6094   0.06419   6.66187   1.0000000
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2282   0.07178   1.02550   38.5353   0.06004   8.30816   1.0000000
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4649   0.00513   0.07331   38.5531   0.00429   0.59385   1.0000000
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6261   -0.0161   0.23043   38.5962   -0.0136   1.50380   1.0000000
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7415   -0.2115   3.02170   35.6343   -0.1164   9.20094   1.0000000
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1151   -0.1951   2.78722   35.6219   -0.1075   8.92429   1.0000000
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4153   -0.2453   3.50398   35.6881   -0.1364   17.4280   1.0000000
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7568   -0.1468   2.09762   35.6485   -0.0818   11.3128   1.0000000
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5137   -0.0437   0.62389   35.9403   -0.0255   3.02153   1.0000000
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2399   -0.0999   1.42700   36.2484   -0.0607   7.75678   1.0000000
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0120   -0.0420   0.60026   36.4694   -0.0264   2.74242   1.0000000
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5561   0.06395   0.91354   36.8161   0.04242   5.86993   1.0000000
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2809   -0.0409   0.58417   37.2020   -0.0285   2.78343   1.0000000
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0294   -0.1394   1.99105   37.2662   -0.0957   19.8648   1.0000000
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3943   -0.1443   2.06149   37.2766   -0.0995   18.3608   1.0000000
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7315   -0.1215   1.73554   37.2878   -0.0843   12.7184   1.0000000
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0982   -0.1382   1.97396   37.3065   -0.0963   14.5353   1.0000000
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5574   -0.2074   2.96303   37.2973   -0.1443   19.9725   1.0000000
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8077   -0.2177   3.11064   37.2612   -0.1509   19.2811   1.0000000
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0117   -0.2317   3.30943   37.2601   -0.1607   19.0617   1.0000000
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6864   0.26355   3.76502   35.4051   0.14301   18.2666   1.0000000
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9590   0.16101   2.30014   35.4121   0.08722   10.3455   1.0000000
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1791   0.15088   2.15539   35.3978   0.08165   10.4289   1.0000000
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4840   0.07598   1.08544   35.3729   0.04092   4.85310   1.0000000
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7428   0.02724   0.38911   35.3588   0.01463   1.73564   1.0000000
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9626   0.01745   0.24925   35.3448   0.00937   1.03674   1.0000000
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2184   0.01157   0.16534   35.3094   0.00619   0.64216   1.0000000
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5222   -0.0522   0.74502   35.2795   -0.0277   2.55842   1.0000000
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7959   -0.0459   0.65524   35.2285   -0.0242   2.51636   1.0000000
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0563   -0.0463   0.66080   35.1882   -0.0243   2.52666   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    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2813   -0.0613   0.87536   35.1744   -0.0322   3.14673   1.0000000
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3576   0.00236   0.03377   35.1976   0.00126   0.13936   1.0000000
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3340   -0.0140   0.20050   35.3172   -0.0076   0.73852   1.0000000
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0872   0.08275   1.18215   35.4997   0.04594   4.23775   1.0000000
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4982   -0.1082   1.54561   32.4161   -0.0380   5.74362   1.0000000
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1236   0.02641   0.37722   32.3153   0.00916   1.90113   1.0000000
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2905   -0.0505   0.72139   32.3450   -0.0176   3.24113   1.0000000
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3561   0.01395   0.19926   32.3611   0.00488   0.90020   1.0000000
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4604   -0.0204   0.29196   32.3985   -0.0072   1.49097   1.0000000
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5041   0.01590   0.22714   32.4326   0.00562   1.03744   1.0000000
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4800   -0.0200   0.28578   32.5171   -0.0072   1.48701   1.0000000
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4352   -0.1852   2.64557   32.6575   -0.0675   12.4549   1.0000000
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2205   -0.1905   2.72121   32.8049   -0.0710   10.7167   1.0000000
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8722   -0.1322   1.88882   32.9828   -0.0507   9.35317   1.0000000
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4088   -0.0388   0.55428   33.1974   -0.0154   2.84135   1.0000000
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7817   0.22832   3.26168   33.4152   0.09435   14.2433   1.0000000
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2320   0.31802   4.54309   33.6832   0.13715   22.7749   1.0000000
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6760   0.38403   5.48613   33.9758   0.17333   28.7819   1.0000000
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1464   0.30356   4.33655   34.3381   0.14412   15.9540   1.0000000
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5720   0.23798   3.39969   34.4690   0.11319   15.6630   1.0000000
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9763   0.25366   3.62376   34.4848   0.12208   22.5246   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 121 DATA:
      MAXIMUM DELTA-PRESSURE= 0.384


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      95.7
    q    :      95.7     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00329   0.00466
    q    :   0.00466   0.00720

 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/rbi/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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22(6)           :Gruneisen parameter at Tref,Pref
       q:  1.43(8)           :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/rbi/unweighted_printed_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>