***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/rbcl/unweighted_printed_theta/run.mcr

***** Running macro

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


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


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


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



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

  THE 122 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   35.3469   0.00301
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422
<------------------------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   30.3691   0.00422
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241

       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):36.25
          VALUE OF K0    (    10.000):19.93
          VALUE OF Kp    (     4.000):4.99
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  36.2500           :Reference pressure volume: units as volume data
      K0:  19.9300           :Bulk modulus: same units as pressure data
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :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    (    36.250):36.25
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):177.0
    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):1.96
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.04

*****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:  36.2500           :Reference pressure volume: units as volume data
      K0:  19.9300           :Bulk modulus: same units as pressure data
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.04000           :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:  36.2500           :Reference pressure volume: units as volume data
      K0:  19.9300           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.04000           :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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.9300           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.04000           :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/rbcl/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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.9300           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.04000           :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/rbcl/unweighted_printed_theta/initial.eos


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


EOSFIT-7.6>list

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

  THE 122 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   35.3469   0.00301   0.53550   0.00450       INF   35.3398   0.00705   2.34248
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45020   0.00980   0.32682   34.0489   0.01240   4.28895
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67416   -0.0342   0.85399   32.7183   -0.0344   9.07335
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20780   -0.0578   0.96329   31.3609   -0.0462   14.4772
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07055   -0.0406   0.67588   30.0195   -0.0258   6.11003
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91562   -0.0856   1.42697   28.9754   -0.0452   15.9588
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0429   -0.0329   1.09603   27.9256   -0.0144   5.43683
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.9002   -0.0602   1.00350   27.1764   -0.0230   7.95106
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4798   0.01016   0.16936   26.5795   0.00348   0.98023
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9251   -0.0651   2.16990   26.1299   -0.0204   6.92912
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0037   -0.0337   0.56245   25.5046   -0.0094   4.22611
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6664   0.04364   0.54545   25.0400   0.01115   6.61498
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1596   0.03044       INF   24.6754   0.00723   3.75415
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4737   0.01635   0.54493   24.1560   0.00351   1.53527
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3394   0.00062   0.02073   23.7740   0.00013   0.05360
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1132   -0.0632   3.16086   23.4453   -0.0117   4.33206
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36776   0.06224   0.88913   33.5178   0.07249   20.0633
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58420   0.07580   1.08279   33.5608   0.08909   24.6569
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76014   0.06986   0.99796   33.6758   0.08372   23.1693
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90450   0.06550   0.93570   33.8301   0.08057   19.1138
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86191   0.09809   1.40128   34.1802   0.12850   35.5637
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86149   0.08851   1.26443   34.5527   0.12339   29.2697
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87740   0.04260   0.60858   34.9799   0.06349   11.7138
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79618   0.09382   1.34025   35.4405   0.15212   15.7874
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98601   0.04399   0.62848   31.0838   0.03381   8.02123
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22127   0.05873   0.83898   31.0958   0.04530   10.7450
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34443   0.05557   0.79393   31.2094   0.04373   10.3731
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43280   0.04720   0.67428   31.3577   0.03809   9.03474
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.48033   0.05967   0.85241   31.5269   0.04963   11.7739
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47644   0.08356   1.19365   31.7356   0.07218   14.9830
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44356   0.09644   1.37768   31.9880   0.08712   14.4669
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42561   0.06439   0.91980   32.2803   0.06101   10.1313
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38864   0.05136   0.73373   32.5881   0.05125   7.09248
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33787   0.10213   1.45894   32.8609   0.10726   12.7223
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51363   -0.1736   2.48040   28.9820   -0.0914   18.9776
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32216   -0.0222   0.31658   29.1460   -0.0121   2.87132
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20303   0.09697   1.38531   29.2930   0.05471   15.1404
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08969   0.20031   2.86154   29.4501   0.11684   32.3374
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00899   0.24101   3.44306   29.6298   0.14552   40.2734
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99544   0.17456   2.49365   29.8403   0.10904   36.2141
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.88111   0.21889   3.12698   30.0527   0.14235   47.2772
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.71072   0.26928   3.84684   30.3069   0.18377   50.8609
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50421   0.26579   3.79693   30.6369   0.19227   45.6108
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23595   0.29405   4.20072   31.0098   0.22761   41.9957
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01933   0.27067   3.86670   31.4087   0.22438   41.3988
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81549   0.13452   1.92165   31.9254   0.12078   16.7140
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60456   0.10544   1.50622   32.3955   0.10242   11.3387
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02782   -0.0978   1.39746   30.4320   -0.0666   15.7999
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28946   -0.1095   1.56377   30.4425   -0.0746   17.7071
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55362   -0.2336   3.33749   30.5297   -0.1606   38.0972
<-------------------------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   30.3691   0.00422   6.82003   -0.2900   4.14332   30.5692   -0.2001   47.4731
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07876   -0.3188   4.55378   30.5951   -0.2206   52.3348
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.35014   -0.3201   4.57345   30.5930   -0.2215   52.5542
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65903   -0.2790   3.98609   30.5349   -0.1917   45.4750
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.97090   -0.2609   3.72708   30.4912   -0.1782   42.2626
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26688   -0.2269   3.24110   30.4479   -0.1541   36.5629
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53423   -0.1842   2.63183   30.4186   -0.1249   29.6217
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.72210   0.00790   0.11287   30.3420   0.00535   1.26870
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79702   -0.0870   1.24321   30.5399   -0.0606   14.3788
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79870   -0.0887   1.26709   30.7304   -0.0638   15.1461
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.64153   -0.0215   0.30764   30.9954   -0.0163   3.38379
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15944   -0.1194   1.70635   29.7182   -0.0718   23.8340
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38594   -0.0659   0.94199   29.7090   -0.0397   13.1801
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63544   -0.1154   1.64920   29.7487   -0.0698   23.1797
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89649   -0.1165   1.66418   29.7524   -0.0705   23.4121
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15388   -0.1239   1.76967   29.7624   -0.0751   24.9375
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44954   -0.1895   2.70778   29.7849   -0.1150   38.1847
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76761   -0.1776   2.53725   29.7463   -0.1071   35.5705
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10837   -0.1584   2.26246   29.6899   -0.0947   31.4474
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.45079   -0.1308   1.86843   29.6281   -0.0775   21.4479
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77737   -0.1174   1.67665   29.5848   -0.0691   19.1184
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0981   -0.0781   1.11607   29.5300   -0.0456   10.8278
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3849   -0.0849   1.21341   29.5225   -0.0496   11.7554
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6604   -0.1904   2.72029   29.5798   -0.1116   26.4812
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7906   -0.1806   2.58062   29.6556   -0.1074   25.4772
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9422   -0.4122   5.88865   27.1112   -0.1537   21.2727
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2705   -0.3505   5.00698   27.1633   -0.1323   24.4119
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5093   -0.3393   4.84670   27.2713   -0.1307   31.0135
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8378   -0.2278   3.25368   27.3070   -0.0887   24.5550
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4360   0.03404   0.48624   27.5776   0.01407   4.67419
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1108   0.02923   0.41756   27.8295   0.01266   3.50348
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7659   0.20413   2.91610   28.0216   0.09220   21.8706
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5886   0.03137   0.44810   28.3049   0.01481   2.45935
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1419   0.09813   1.40179   28.6186   0.04918   8.16701
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96307   -0.0731   1.04380   28.2143   -0.0337   9.32695
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3393   -0.0893   1.27568   28.2928   -0.0418   11.5614
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6946   -0.0846   1.20899   28.3738   -0.0402   11.1244
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0802   -0.1202   1.71702   28.4614   -0.0579   13.7431
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6294   -0.2794   3.99087   28.5311   -0.1355   20.4491
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7983   -0.2083   2.97565   28.5441   -0.1016   28.1091
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0140   -0.2340   3.34241   28.5820   -0.1148   31.7583
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7599   0.19010   2.71570   26.9546   0.07032   23.3526
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9888   0.13118   1.87394   26.9889   0.04875   16.1890
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2431   0.08693   1.24181   27.0088   0.03238   10.7540
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4819   0.07810   1.11576   27.0217   0.02916   9.68411
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7052   0.06483   0.92614   27.0422   0.02429   8.06693
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9801  -0.00013   0.00191   27.0629  -0.00005   0.02059
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2698   -0.0398   0.56840   27.0688   -0.0149   6.19747
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5677   -0.0977   1.39538   27.0785   -0.0367   15.2185
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8787   -0.1287   1.83811   27.0732   -0.0482   20.0097
<-------------------------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    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241   15.1478   -0.1378   1.96927   27.0754   -0.0517   21.4437
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3334   -0.1134   1.61983   27.0966   -0.0427   14.1790
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4176   -0.0576   0.82353   27.1445   -0.0219   7.28969
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3348   -0.0148   0.21124   27.2626   -0.0058   1.91491
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.2050   -0.0350   0.49956   27.4274   -0.0140   4.66216
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5956   -0.2056   2.93734   24.9438   -0.0513   9.47106
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1637   -0.0137   0.19567   24.8085   -0.0033   0.61761
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3091   -0.0691   0.98662   24.8505   -0.0170   3.52433
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4394   -0.0694   0.99073   24.8832   -0.0172   3.16723
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4892   -0.0492   0.70297   24.9313   -0.0123   2.55397
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4348   0.08524   1.21765   24.9775   0.02158   5.11869
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3437   0.11627   1.66103   25.0601   0.02994   8.28547
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2547   -0.0047   0.06736   25.1834   -0.0012   0.34312
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0154   0.01457   0.20809   25.3126   0.00393   1.30426
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6551   0.08490   1.21286   25.4645   0.02364   7.84966
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1656   0.20435   2.91928   25.6440   0.05910   19.6267
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7169   0.29315   4.18780   25.8270   0.08805   29.2411
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2679   0.28205   4.02936   26.0477   0.08836   24.4531
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7520   0.30800   4.39995   26.2879   0.10110   23.9831
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2087   0.24132   3.44748   26.5807   0.08357   23.1281
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5568   0.25324   3.61778   26.3113   0.08318   46.0399
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.1034   0.12656   1.80803   26.5432   0.04332   17.9851

EOSFIT-7.6>fit
     122 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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.9300           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.04000           :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        36.25000  [NOT REFINED]
 K0      0        19.93000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.29398  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96078          0.00078          0.03846           0.02
 q       1         1.04803          0.00803          0.08289           0.10
     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        36.25000  [NOT REFINED]
 K0      0        19.93000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.29398  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96088          0.00010          0.03850           0.00
 q       1         1.04827          0.00024          0.08298           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        36.25000  [NOT REFINED]
 K0      0        19.93000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.29398  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96088          0.00010          0.03850           0.00
 q       1         1.04827          0.00024          0.08298           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 122 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   35.3469   0.00301   0.53550   0.00450       INF   35.3398   0.00705   2.34248   1.0000000
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45020   0.00980   0.32682   34.0489   0.01240   4.28895   1.0000000
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67416   -0.0342   0.85399   32.7183   -0.0344   9.07335   1.0000000
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20780   -0.0578   0.96329   31.3609   -0.0462   14.4772   1.0000000
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07055   -0.0406   0.67588   30.0195   -0.0258   6.11003   1.0000000
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91562   -0.0856   1.42697   28.9754   -0.0452   15.9588   1.0000000
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0429   -0.0329   1.09603   27.9256   -0.0144   5.43683   1.0000000
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.9002   -0.0602   1.00350   27.1764   -0.0230   7.95106   1.0000000
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4798   0.01016   0.16936   26.5795   0.00348   0.98023   1.0000000
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9251   -0.0651   2.16990   26.1299   -0.0204   6.92912   1.0000000
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0037   -0.0337   0.56245   25.5046   -0.0094   4.22611   1.0000000
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6664   0.04364   0.54545   25.0400   0.01115   6.61498   1.0000000
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1596   0.03044       INF   24.6754   0.00723   3.75415   1.0000000
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4737   0.01635   0.54493   24.1560   0.00351   1.53527   1.0000000
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3394   0.00062   0.02073   23.7740   0.00013   0.05360   1.0000000
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1132   -0.0632   3.16086   23.4453   -0.0117   4.33206   1.0000000
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36767   0.06233   0.89050   33.5177   0.07261   20.0961   1.0000000
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58407   0.07593   1.08467   33.5606   0.08926   24.7044   1.0000000
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76000   0.07000   1.00006   33.6756   0.08392   23.2253   1.0000000
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90437   0.06563   0.93762   33.8299   0.08076   19.1590   1.0000000
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86190   0.09810   1.40138   34.1802   0.12857   35.5838   1.0000000
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86165   0.08835   1.26219   34.5528   0.12325   29.2371   1.0000000
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87777   0.04223   0.60335   34.9805   0.06298   11.6209   1.0000000
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79691   0.09309   1.32991   35.4416   0.15109   15.6805   1.0000000
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98558   0.04442   0.63457   31.0835   0.03415   8.09996   1.0000000
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22063   0.05937   0.84808   31.0953   0.04580   10.8640   1.0000000
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34361   0.05640   0.80564   31.2087   0.04438   10.5279   1.0000000
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43182   0.04818   0.68825   31.3569   0.03888   9.22387   1.0000000
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47923   0.06077   0.86812   31.5259   0.05056   11.9934   1.0000000
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47527   0.08473   1.21040   31.7345   0.07322   15.1983   1.0000000
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44237   0.09763   1.39474   31.9869   0.08823   14.6516   1.0000000
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42443   0.06557   0.93668   32.2791   0.06216   10.3226   1.0000000
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38753   0.05247   0.74962   32.5870   0.05240   7.25084   1.0000000
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33689   0.10311   1.47297   32.8598   0.10837   12.8535   1.0000000
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51289   -0.1729   2.46981   28.9817   -0.0910   18.8977   1.0000000
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32110   -0.0211   0.30140   29.1454   -0.0115   2.73377   1.0000000
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20167   0.09833   1.40472   29.2922   0.05548   15.3542   1.0000000
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08807   0.20193   2.88473   29.4491   0.11781   32.6040   1.0000000
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00712   0.24288   3.46966   29.6286   0.14666   40.5880   1.0000000
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99336   0.17664   2.52346   29.8389   0.11036   36.6530   1.0000000
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87886   0.22114   3.15907   30.0512   0.14385   47.7732   1.0000000
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70838   0.27162   3.88026   30.3053   0.18542   51.3159   1.0000000
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50185   0.26815   3.83066   30.6351   0.19404   46.0302   1.0000000
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23367   0.29633   4.23333   31.0080   0.22948   42.3405   1.0000000
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01717   0.27283   3.89757   31.4068   0.22629   41.7521   1.0000000
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81351   0.13649   1.94982   31.9236   0.12263   16.9692   1.0000000
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60287   0.10713   1.53042   32.3937   0.10415   11.5291   1.0000000
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02729   -0.0973   1.38988   30.4317   -0.0662   15.7158   1.0000000
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28867   -0.1087   1.55236   30.4420   -0.0741   17.5799   1.0000000
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55256   -0.2326   3.32224   30.5289   -0.1599   37.9271   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   30.3691   0.00422   6.81870   -0.2887   4.12423   30.5683   -0.1992   47.2627   1.0000000
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07716   -0.3172   4.53086   30.5940   -0.2196   52.0823   1.0000000
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34827   -0.3183   4.54665   30.5918   -0.2203   52.2583   1.0000000
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65686   -0.2769   3.95521   30.5334   -0.1903   45.1357   1.0000000
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96844   -0.2584   3.69203   30.4896   -0.1765   41.8757   1.0000000
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26413   -0.2241   3.20193   30.4461   -0.1523   36.1326   1.0000000
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53121   -0.1812   2.58871   30.4167   -0.1229   29.1484   1.0000000
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71885   0.01115   0.15928   30.3398   0.00755   1.78994   1.0000000
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79363   -0.0836   1.19467   30.5375   -0.0583   13.8231   1.0000000
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79522   -0.0852   1.21747   30.7279   -0.0614   14.5611   1.0000000
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63814   -0.0181   0.25920   30.9928   -0.0137   2.85288   1.0000000
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15881   -0.1188   1.69732   29.7178   -0.0714   23.7086   1.0000000
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38499   -0.0650   0.92846   29.7084   -0.0391   12.9894   1.0000000
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63418   -0.1142   1.63114   29.7480   -0.0690   22.9282   1.0000000
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89491   -0.1149   1.64157   29.7515   -0.0695   23.0954   1.0000000
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15198   -0.1220   1.74253   29.7613   -0.0740   24.5599   1.0000000
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44732   -0.1873   2.67596   29.7835   -0.1136   37.7432   1.0000000
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76504   -0.1750   2.50057   29.7448   -0.1056   35.0637   1.0000000
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10545   -0.1555   2.22074   29.6882   -0.0930   30.8760   1.0000000
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44751   -0.1275   1.82159   29.6262   -0.0756   20.9143   1.0000000
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77373   -0.1137   1.62469   29.5827   -0.0670   18.5309   1.0000000
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0941   -0.0741   1.05895   29.5277   -0.0433   10.2777   1.0000000
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3806   -0.0806   1.15133   29.5200   -0.0470   11.1581   1.0000000
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6557   -0.1857   2.65334   29.5771   -0.1089   25.8387   1.0000000
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7857   -0.1757   2.51010   29.6527   -0.1045   24.7903   1.0000000
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9412   -0.4112   5.87402   27.1109   -0.1533   21.2202   1.0000000
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2684   -0.3484   4.97770   27.1625   -0.1315   24.2715   1.0000000
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5062   -0.3362   4.80325   27.2702   -0.1296   30.7370   1.0000000
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8337   -0.2237   3.19621   27.3054   -0.0872   24.1237   1.0000000
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4312   0.03879   0.55411   27.5756   0.01604   5.32664   1.0000000
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1058   0.03425   0.48925   27.8273   0.01483   4.10525   1.0000000
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7606   0.20936   2.99082   28.0192   0.09457   22.4344   1.0000000
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5832   0.03683   0.52618   28.3023   0.01739   2.88819   1.0000000
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1364   0.10365   1.48066   28.6158   0.05196   8.62879   1.0000000
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96222   -0.0722   1.03175   28.2139   -0.0333   9.21980   1.0000000
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3376   -0.0876   1.25166   28.2921   -0.0410   11.3450   1.0000000
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6921   -0.0821   1.17331   28.3726   -0.0390   10.7971   1.0000000
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66990   28.4598   -0.0564   13.3680   1.0000000
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6252   -0.2752   3.93175   28.5291   -0.1335   20.1496   1.0000000
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7938   -0.2038   2.91113   28.5420   -0.0994   27.5058   1.0000000
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0091   -0.2291   3.27230   28.5796   -0.1124   31.1016   1.0000000
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7589   0.19111   2.73019   26.9543   0.07069   23.4774   1.0000000
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9873   0.13270   1.89578   26.9883   0.04931   16.3777   1.0000000
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2410   0.08897   1.27104   27.0081   0.03314   11.0061   1.0000000
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4793   0.08067   1.15237   27.0207   0.03012   10.0027   1.0000000
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7021   0.06791   0.97009   27.0411   0.02545   8.45080   1.0000000
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9765   0.00346   0.04950   27.0616   0.00130   0.53922   1.0000000
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2657   -0.0357   0.50948   27.0672   -0.0134   5.55611   1.0000000
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5630   -0.0930   1.32886   27.0767   -0.0349   14.4948   1.0000000
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8735   -0.1235   1.76394   27.0712   -0.0463   19.2037   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    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241   15.1421   -0.1321   1.88759   27.0733   -0.0495   20.5577   1.0000000
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3272   -0.1072   1.53104   27.0942   -0.0404   13.4031   1.0000000
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4110   -0.0510   0.72827   27.1419   -0.0194   6.44531   1.0000000
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3277   -0.0077   0.11069   27.2598   -0.0030   1.00338   1.0000000
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1976   -0.0276   0.39441   27.4245   -0.0111   3.68222   1.0000000
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5922   -0.2022   2.88854   24.9430   -0.0505   9.31411   1.0000000
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1623   -0.0123   0.17632   24.8082   -0.0030   0.55602   1.0000000
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3070   -0.0670   0.95746   24.8500   -0.0165   3.42100   1.0000000
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4366   -0.0666   0.95174   24.8825   -0.0165   3.04230   1.0000000
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4858   -0.0458   0.65433   24.9305   -0.0115   2.37700   1.0000000
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4307   0.08930   1.27569   24.9765   0.02260   5.36212   1.0000000
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3390   0.12097   1.72817   25.0589   0.03115   8.62172   1.0000000
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2494   0.00061   0.00866   25.1820   0.00016   0.04434   1.0000000
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0095   0.02047   0.29237   25.3110   0.00552   1.83382   1.0000000
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6487   0.09132   1.30463   25.4627   0.02543   8.44509   1.0000000
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1588   0.21123   3.01756   25.6420   0.06109   20.2886   1.0000000
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7095   0.30046   4.29222   25.8248   0.09025   29.9734   1.0000000
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2603   0.28975   4.13922   26.0453   0.09077   25.1224   1.0000000
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7440   0.31600   4.51429   26.2853   0.10374   24.6094   1.0000000
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2004   0.24957   3.56533   26.5778   0.08644   23.9221   1.0000000
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5556   0.25435   3.63362   26.3109   0.08354   46.2415   1.0000000
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0979   0.13210   1.88716   26.5413   0.04523   18.7753   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 122 DATA:
      MAXIMUM DELTA-PRESSURE=-0.411


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      94.2
    q    :      94.2     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00148   0.00301
    q    :   0.00301   0.00689

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

EOSFIT-7.6>fit
     122 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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.9300           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96(4)           :Gruneisen parameter at Tref,Pref
       q:  1.05(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        36.25000  [NOT REFINED]
 K0      0        19.93000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.29398  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96089          0.00000          0.03850           0.00
 q       1         1.04828          0.00001          0.08298           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        36.25000  [NOT REFINED]
 K0      0        19.93000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.29398  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96089          0.00000          0.03850           0.00
 q       1         1.04828          0.00001          0.08298           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 122 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   35.3469   0.00301   0.53550   0.00450       INF   35.3398   0.00705   2.34248   1.0000000
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45020   0.00980   0.32682   34.0489   0.01240   4.28895   1.0000000
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67416   -0.0342   0.85399   32.7183   -0.0344   9.07335   1.0000000
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20780   -0.0578   0.96329   31.3609   -0.0462   14.4772   1.0000000
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07055   -0.0406   0.67588   30.0195   -0.0258   6.11003   1.0000000
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91562   -0.0856   1.42697   28.9754   -0.0452   15.9588   1.0000000
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0429   -0.0329   1.09603   27.9256   -0.0144   5.43683   1.0000000
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.9002   -0.0602   1.00350   27.1764   -0.0230   7.95106   1.0000000
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4798   0.01016   0.16936   26.5795   0.00348   0.98023   1.0000000
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9251   -0.0651   2.16990   26.1299   -0.0204   6.92912   1.0000000
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0037   -0.0337   0.56245   25.5046   -0.0094   4.22611   1.0000000
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6664   0.04364   0.54545   25.0400   0.01115   6.61498   1.0000000
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1596   0.03044       INF   24.6754   0.00723   3.75415   1.0000000
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4737   0.01635   0.54493   24.1560   0.00351   1.53527   1.0000000
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3394   0.00062   0.02073   23.7740   0.00013   0.05360   1.0000000
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1132   -0.0632   3.16086   23.4453   -0.0117   4.33206   1.0000000
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36767   0.06233   0.89048   33.5177   0.07261   20.0950   1.0000000
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58407   0.07593   1.08465   33.5606   0.08926   24.7044   1.0000000
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76000   0.07000   1.00003   33.6756   0.08392   23.2253   1.0000000
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90437   0.06563   0.93759   33.8299   0.08077   19.1599   1.0000000
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86191   0.09809   1.40134   34.1802   0.12857   35.5827   1.0000000
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86165   0.08835   1.26214   34.5528   0.12324   29.2344   1.0000000
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87777   0.04223   0.60328   34.9805   0.06298   11.6202   1.0000000
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79691   0.09309   1.32983   35.4416   0.15109   15.6809   1.0000000
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98558   0.04442   0.63456   31.0835   0.03414   8.09950   1.0000000
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22063   0.05936   0.84807   31.0953   0.04580   10.8636   1.0000000
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34361   0.05639   0.80563   31.2087   0.04438   10.5279   1.0000000
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43182   0.04818   0.68823   31.3569   0.03888   9.22387   1.0000000
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47923   0.06077   0.86810   31.5259   0.05056   11.9929   1.0000000
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47527   0.08473   1.21037   31.7345   0.07322   15.1983   1.0000000
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44237   0.09763   1.39471   31.9869   0.08823   14.6513   1.0000000
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42444   0.06557   0.93664   32.2791   0.06216   10.3214   1.0000000
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38753   0.05247   0.74957   32.5870   0.05239   7.25031   1.0000000
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33690   0.10310   1.47291   32.8598   0.10836   12.8531   1.0000000
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51289   -0.1729   2.46983   28.9817   -0.0910   18.8977   1.0000000
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32110   -0.0211   0.30140   29.1454   -0.0115   2.73377   1.0000000
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20167   0.09833   1.40472   29.2922   0.05548   15.3537   1.0000000
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08807   0.20193   2.88473   29.4491   0.11781   32.6040   1.0000000
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00712   0.24288   3.46966   29.6286   0.14666   40.5880   1.0000000
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99336   0.17664   2.52346   29.8389   0.11036   36.6530   1.0000000
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87887   0.22113   3.15906   30.0512   0.14385   47.7732   1.0000000
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70838   0.27162   3.88024   30.3053   0.18542   51.3154   1.0000000
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50185   0.26814   3.83064   30.6351   0.19404   46.0302   1.0000000
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23367   0.29633   4.23330   31.0080   0.22948   42.3398   1.0000000
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01717   0.27283   3.89753   31.4068   0.22629   41.7514   1.0000000
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81352   0.13648   1.94977   31.9236   0.12262   16.9684   1.0000000
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60288   0.10712   1.53035   32.3937   0.10414   11.5283   1.0000000
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02729   -0.0973   1.38988   30.4317   -0.0663   15.7162   1.0000000
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28867   -0.1087   1.55237   30.4420   -0.0741   17.5799   1.0000000
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55256   -0.2326   3.32225   30.5289   -0.1599   37.9271   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   30.3691   0.00422   6.81870   -0.2887   4.12423   30.5683   -0.1992   47.2632   1.0000000
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07716   -0.3172   4.53087   30.5940   -0.2196   52.0823   1.0000000
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34827   -0.3183   4.54666   30.5918   -0.2203   52.2588   1.0000000
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65687   -0.2769   3.95523   30.5334   -0.1903   45.1357   1.0000000
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96844   -0.2584   3.69205   30.4896   -0.1765   41.8762   1.0000000
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26414   -0.2241   3.20195   30.4461   -0.1523   36.1331   1.0000000
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53121   -0.1812   2.58872   30.4167   -0.1229   29.1484   1.0000000
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71885   0.01115   0.15925   30.3398   0.00755   1.79039   1.0000000
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79363   -0.0836   1.19470   30.5375   -0.0583   13.8240   1.0000000
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79523   -0.0852   1.21750   30.7279   -0.0614   14.5625   1.0000000
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63815   -0.0181   0.25925   30.9928   -0.0137   2.85248   1.0000000
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15881   -0.1188   1.69732   29.7178   -0.0714   23.7086   1.0000000
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38499   -0.0650   0.92846   29.7084   -0.0391   12.9894   1.0000000
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63418   -0.1142   1.63114   29.7480   -0.0690   22.9282   1.0000000
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89491   -0.1149   1.64158   29.7515   -0.0695   23.0954   1.0000000
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15198   -0.1220   1.74254   29.7613   -0.0739   24.5587   1.0000000
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44732   -0.1873   2.67596   29.7835   -0.1136   37.7426   1.0000000
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76504   -0.1750   2.50057   29.7448   -0.1056   35.0644   1.0000000
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10545   -0.1555   2.22075   29.6882   -0.0930   30.8754   1.0000000
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44751   -0.1275   1.82159   29.6262   -0.0756   20.9153   1.0000000
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77373   -0.1137   1.62469   29.5827   -0.0670   18.5309   1.0000000
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0941   -0.0741   1.05895   29.5277   -0.0433   10.2777   1.0000000
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3806   -0.0806   1.15134   29.5200   -0.0470   11.1581   1.0000000
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6557   -0.1857   2.65334   29.5771   -0.1089   25.8387   1.0000000
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7857   -0.1757   2.51011   29.6527   -0.1045   24.7908   1.0000000
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9412   -0.4112   5.87402   27.1109   -0.1533   21.2202   1.0000000
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2684   -0.3484   4.97769   27.1625   -0.1315   24.2712   1.0000000
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5062   -0.3362   4.80324   27.2702   -0.1296   30.7370   1.0000000
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8337   -0.2237   3.19620   27.3054   -0.0872   24.1237   1.0000000
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4312   0.03879   0.55413   27.5756   0.01604   5.32664   1.0000000
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1058   0.03425   0.48928   27.8273   0.01483   4.10525   1.0000000
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7606   0.20936   2.99083   28.0192   0.09457   22.4344   1.0000000
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5832   0.03683   0.52620   28.3023   0.01740   2.88851   1.0000000
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1364   0.10365   1.48066   28.6158   0.05197   8.62911   1.0000000
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96222   -0.0722   1.03175   28.2139   -0.0333   9.21980   1.0000000
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3376   -0.0876   1.25166   28.2921   -0.0410   11.3450   1.0000000
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6921   -0.0821   1.17331   28.3726   -0.0390   10.7971   1.0000000
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66990   28.4598   -0.0563   13.3671   1.0000000
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6252   -0.2752   3.93175   28.5291   -0.1335   20.1493   1.0000000
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7938   -0.2038   2.91113   28.5420   -0.0994   27.5058   1.0000000
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0091   -0.2291   3.27229   28.5796   -0.1124   31.1001   1.0000000
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7589   0.19111   2.73019   26.9543   0.07069   23.4761   1.0000000
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9873   0.13270   1.89578   26.9883   0.04931   16.3777   1.0000000
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2410   0.08897   1.27106   27.0081   0.03314   11.0061   1.0000000
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4793   0.08067   1.15238   27.0207   0.03012   10.0027   1.0000000
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7021   0.06791   0.97009   27.0411   0.02545   8.45080   1.0000000
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9765   0.00347   0.04951   27.0616   0.00130   0.53922   1.0000000
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2657   -0.0357   0.50945   27.0672   -0.0134   5.55532   1.0000000
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5630   -0.0930   1.32885   27.0767   -0.0349   14.4956   1.0000000
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8735   -0.1235   1.76392   27.0712   -0.0463   19.2045   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    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241   15.1421   -0.1321   1.88755   27.0733   -0.0495   20.5569   1.0000000
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3272   -0.1072   1.53102   27.0942   -0.0404   13.4031   1.0000000
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4110   -0.0510   0.72823   27.1419   -0.0194   6.44467   1.0000000
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3277   -0.0077   0.11065   27.2598   -0.0030   1.00274   1.0000000
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1976   -0.0276   0.39437   27.4245   -0.0111   3.68158   1.0000000
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5922   -0.2022   2.88849   24.9430   -0.0505   9.31411   1.0000000
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1623   -0.0123   0.17632   24.8082   -0.0030   0.55602   1.0000000
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3070   -0.0670   0.95743   24.8500   -0.0165   3.42100   1.0000000
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4366   -0.0666   0.95174   24.8825   -0.0165   3.04300   1.0000000
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4858   -0.0458   0.65430   24.9305   -0.0114   2.37661   1.0000000
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4307   0.08930   1.27572   24.9765   0.02260   5.36212   1.0000000
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3390   0.12097   1.72819   25.0589   0.03115   8.62172   1.0000000
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2494   0.00061   0.00872   25.1820   0.00016   0.04487   1.0000000
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0095   0.02047   0.29240   25.3110   0.00552   1.83446   1.0000000
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6487   0.09133   1.30465   25.4627   0.02543   8.44509   1.0000000
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1588   0.21123   3.01762   25.6420   0.06109   20.2893   1.0000000
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7095   0.30046   4.29227   25.8248   0.09025   29.9727   1.0000000
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2603   0.28975   4.13927   26.0453   0.09078   25.1230   1.0000000
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7440   0.31600   4.51434   26.2853   0.10374   24.6098   1.0000000
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2004   0.24958   3.56538   26.5778   0.08644   23.9226   1.0000000
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5556   0.25435   3.63364   26.3109   0.08354   46.2405   1.0000000
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0979   0.13210   1.88719   26.5413   0.04522   18.7737   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 122 DATA:
      MAXIMUM DELTA-PRESSURE=-0.411


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      94.2
    q    :      94.2     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00148   0.00301
    q    :   0.00301   0.00689

 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/rbcl/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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.9300           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.2940            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96(4)           :Gruneisen parameter at Tref,Pref
       q:  1.05(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/rbcl/unweighted_printed_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>