***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/weighted_printed_theta/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbcl/weighted_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/weighted_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/weighted_printed_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbcl/weighted_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)?y
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?y

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

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid





   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         1.96030          0.00030          0.04106           0.01
 q       1         1.04704          0.00704          0.08845           0.08
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.44 (AND ESD'S RESCALED BY W-CHI^2)


   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         1.96029         -0.00001          0.04110          -0.00
 q       1         1.04704         -0.00001          0.08855          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.45 (AND ESD'S RESCALED BY W-CHI^2)


***********************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         1.96029         -0.00001          0.04110          -0.00
 q       1         1.04704         -0.00001          0.08855          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.45 (AND ESD'S RESCALED BY W-CHI^2)

 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   271305.34
  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   1104.6779
  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   619.49390
  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   276.54626
  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   274.40656
  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   275.55707
  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   1067.7926
  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   273.40350
  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   269.71906
 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   1011.3293
 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   272.94464
 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   155.19572
 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   15318.912
 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   986.30682
 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   961.93323
 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   1630.8373
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36755   0.06245   0.89207   33.5176   0.07274   20.1309   88.413788
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58391   0.07609   1.08707   33.5605   0.08946   24.7593   88.168297
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75977   0.07023   1.00332   33.6753   0.08419   23.3002   88.008163
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90407   0.06593   0.94181   33.8296   0.08112   19.2432   87.869644
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86153   0.09847   1.40676   34.1797   0.12905   35.7158   87.774315
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86118   0.08882   1.26882   34.5522   0.12387   29.3855   87.661980
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87721   0.04279   0.61134   34.9796   0.06381   11.7729   87.544067
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79623   0.09377   1.33959   35.4405   0.15216   15.7918   87.279449
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98552   0.04448   0.63541   31.0834   0.03419   8.11127   88.851868
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22054   0.05946   0.84936   31.0952   0.04587   10.8808   88.543114
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34348   0.05652   0.80744   31.2086   0.04448   10.5505   88.342171
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43166   0.04834   0.69060   31.3568   0.03902   9.25554   88.205780
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47902   0.06098   0.87111   31.5258   0.05073   12.0346   88.104759
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47501   0.08499   1.21415   31.7343   0.07344   15.2443   87.965576
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44205   0.09795   1.39935   31.9866   0.08851   14.6981   87.777550
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42404   0.06596   0.94222   32.2788   0.06252   10.3822   87.732681
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38706   0.05294   0.75622   32.5865   0.05285   7.31365   87.569382
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33635   0.10365   1.48076   32.8593   0.10892   12.9191   87.414093
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51288   -0.1729   2.46968   28.9817   -0.0910   18.8965   89.038727
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32107   -0.0211   0.30105   29.1454   -0.0115   2.73015   88.791328
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20163   0.09837   1.40533   29.2922   0.05550   15.3605   88.660370
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08800   0.20200   2.88567   29.4491   0.11784   32.6140   88.490135
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00703   0.24297   3.47099   29.6286   0.14671   40.6033   88.370560
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99324   0.17676   2.52521   29.8389   0.11044   36.6771   88.362526
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87870   0.22130   3.16139   30.0511   0.14395   47.8068   88.281784
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70817   0.27183   3.88329   30.3051   0.18555   51.3534   88.142799
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50158   0.26842   3.83455   30.6349   0.19422   46.0732   88.012299
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23332   0.29668   4.23830   31.0077   0.22973   42.3859   87.811401
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01674   0.27326   3.90372   31.4065   0.22662   41.8127   87.778534
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81299   0.13701   1.95727   31.9231   0.12308   17.0315   87.528908
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60224   0.10776   1.53938   32.3931   0.10474   11.5946   87.284882
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02725   -0.0972   1.38927   30.4317   -0.0662   15.7081   88.982864
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28860   -0.1086   1.55143   30.4419   -0.0741   17.5700   88.651657
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55247   -0.2325   3.32099   30.5289   -0.1598   37.9117   88.450241
<-------------------------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   6.81859   -0.2886   4.12266   30.5682   -0.1992   47.2424   88.318405
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07703   -0.3170   4.52897   30.5939   -0.2195   52.0584   88.226898
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34811   -0.3181   4.54444   30.5916   -0.2202   52.2298   88.161018
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65669   -0.2767   3.95271   30.5333   -0.1901   45.1036   88.114502
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96825   -0.2582   3.68926   30.4894   -0.1764   41.8418   88.079185
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26392   -0.2239   3.19888   30.4459   -0.1522   36.0951   88.051910
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53097   -0.1810   2.58534   30.4165   -0.1227   29.1068   88.029594
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71859   0.01141   0.16305   30.3396   0.00773   1.83292   88.006241
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79332   -0.0833   1.19031   30.5373   -0.0581   13.7707   87.983078
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79487   -0.0849   1.21237   30.7277   -0.0611   14.4987   87.957207
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63771   -0.0177   0.25301   30.9925   -0.0134   2.78439   87.850014
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15879   -0.1188   1.69693   29.7178   -0.0714   23.7042   89.289673
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38495   -0.0649   0.92785   29.7084   -0.0391   12.9825   88.927513
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63412   -0.1141   1.63032   29.7479   -0.0690   22.9174   88.708832
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89484   -0.1148   1.64054   29.7514   -0.0695   23.0821   88.564415
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15189   -0.1219   1.74127   29.7612   -0.0739   24.5390   88.466446
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44722   -0.1872   2.67451   29.7835   -0.1136   37.7191   88.396660
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76493   -0.1749   2.49895   29.7447   -0.1055   35.0390   88.347450
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10533   -0.1553   2.21898   29.6881   -0.0929   30.8501   88.312309
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44738   -0.1274   1.81969   29.6261   -0.0755   20.8900   88.196045
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77359   -0.1136   1.62268   29.5826   -0.0669   18.5072   88.173317
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0940   -0.0740   1.05679   29.5276   -0.0432   10.2555   88.049034
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3804   -0.0804   1.14903   29.5199   -0.0469   11.1351   88.032265
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6556   -0.1856   2.65086   29.5769   -0.1088   25.8111   88.016350
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7855   -0.1755   2.50725   29.6526   -0.1044   24.7596   88.003960
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9412   -0.4112   5.87451   27.1109   -0.1534   21.2217   87.299660
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2685   -0.3485   4.97862   27.1625   -0.1316   24.2743   87.891617
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5063   -0.3363   4.80450   27.2702   -0.1296   30.7452   88.241394
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8338   -0.2238   3.19778   27.3055   -0.0872   24.1332   88.337708
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4313   0.03869   0.55278   27.5756   0.01600   5.31271   88.441818
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1058   0.03418   0.48827   27.8274   0.01480   4.09522   88.234970
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7607   0.20932   2.99029   28.0192   0.09455   22.4294   88.035522
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5832   0.03682   0.52606   28.3023   0.01739   2.88819   87.392525
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1363   0.10369   1.48133   28.6158   0.05198   8.63228   87.462532
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96223   -0.0722   1.03183   28.2139   -0.0333   9.21980   89.440460
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3376   -0.0876   1.25175   28.2921   -0.0410   11.3461   88.765976
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6921   -0.0821   1.17337   28.3726   -0.0390   10.7971   88.482346
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66988   28.4598   -0.0563   13.3671   88.180328
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6252   -0.2752   3.93174   28.5291   -0.1335   20.1479   87.226372
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7938   -0.2038   2.91102   28.5419   -0.0994   27.5026   88.227448
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0090   -0.2290   3.27212   28.5796   -0.1124   31.0958   88.206703
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7589   0.19108   2.72973   26.9543   0.07068   23.4730   89.790115
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9873   0.13266   1.89509   26.9883   0.04930   16.3720   89.317490
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2411   0.08891   1.27013   27.0081   0.03312   10.9998   89.031540
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4794   0.08059   1.15125   27.0208   0.03009   9.99323   88.843788
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7022   0.06781   0.96876   27.0411   0.02541   8.44003   88.712196
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9766   0.00336   0.04793   27.0616   0.00126   0.52418   88.803253
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2658   -0.0358   0.51126   27.0673   -0.0134   5.57353   88.732803
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5632   -0.0932   1.33089   27.0768   -0.0350   14.5170   88.680817
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8736   -0.1236   1.76622   27.0713   -0.0463   19.2274   88.641426
<-------------------------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   15.1423   -0.1323   1.89010   27.0733   -0.0496   20.5822   88.608536
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3274   -0.1074   1.53371   27.0943   -0.0404   13.4252   88.396996
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4112   -0.0512   0.73099   27.1420   -0.0195   6.46938   88.374329
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3279   -0.0079   0.11332   27.2599   -0.0031   1.02555   88.356415
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1978   -0.0278   0.39681   27.4245   -0.0112   3.70376   88.339012
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5924   -0.2024   2.89154   24.9431   -0.0505   9.32432   86.220139
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1624   -0.0124   0.17755   24.8082   -0.0030   0.55990   87.234558
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3072   -0.0672   0.95929   24.8500   -0.0165   3.42654   87.482834
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4368   -0.0668   0.95419   24.8826   -0.0165   3.05074   86.418449
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4860   -0.0460   0.65733   24.9305   -0.0115   2.38809   86.995514
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4309   0.08905   1.27217   24.9766   0.02254   5.34628   87.555557
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3393   0.12069   1.72419   25.0590   0.03108   8.60113   88.037689
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2497   0.00030   0.00425   25.1821   0.00008   0.02217   87.986473
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0099   0.02013   0.28760   25.3110   0.00543   1.80469   88.395378
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6490   0.09097   1.29964   25.4628   0.02533   8.41215   88.371735
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1591   0.21088   3.01252   25.6421   0.06099   20.2538   88.359024
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7099   0.30010   4.28715   25.8249   0.09014   29.9354   88.354774
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2606   0.28940   4.13423   26.0454   0.09066   25.0913   88.037231
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7443   0.31567   4.50954   26.2854   0.10363   24.5822   87.729851
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2007   0.24927   3.56099   26.5779   0.08633   23.8925   88.082169
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5557   0.25431   3.63295   26.3109   0.08352   46.2310   90.298859
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0981   0.13189   1.88411   26.5414   0.04515   18.7436   88.669960

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 122 DATA:
      CHI^2 (WEIGHTED)=   2.4475
      MAXIMUM DELTA-PRESSURE=-0.411


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      94.3
    q    :      94.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00169   0.00343
    q    :   0.00343   0.00784

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid


 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(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid





   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         1.96029          0.00000          0.04110           0.00
 q       1         1.04704          0.00000          0.08855           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.45 (AND ESD'S RESCALED BY W-CHI^2)


***********************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         1.96029          0.00000          0.04110           0.00
 q       1         1.04704          0.00000          0.08855           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.45 (AND ESD'S RESCALED BY W-CHI^2)

 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   271305.34
  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   1104.6779
  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   619.49390
  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   276.54626
  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   274.40656
  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   275.55707
  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   1067.7926
  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   273.40350
  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   269.71906
 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   1011.3293
 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   272.94464
 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   155.19572
 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   15318.912
 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   986.30682
 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   961.93323
 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   1630.8373
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36756   0.06244   0.89207   33.5176   0.07273   20.1298   88.413498
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58391   0.07609   1.08706   33.5605   0.08946   24.7593   88.168304
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75977   0.07023   1.00332   33.6753   0.08419   23.3002   88.008446
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90407   0.06593   0.94181   33.8295   0.08112   19.2441   87.869926
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86153   0.09847   1.40675   34.1797   0.12905   35.7158   87.774048
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86118   0.08882   1.26882   34.5522   0.12387   29.3855   87.662567
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87721   0.04279   0.61133   34.9796   0.06380   11.7722   87.544670
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79623   0.09377   1.33958   35.4405   0.15216   15.7918   87.280312
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98552   0.04448   0.63541   31.0834   0.03419   8.11127   88.852386
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22054   0.05946   0.84936   31.0952   0.04587   10.8808   88.543709
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34348   0.05652   0.80743   31.2086   0.04448   10.5505   88.342728
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43166   0.04834   0.69060   31.3568   0.03902   9.25554   88.206367
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47902   0.06098   0.87111   31.5258   0.05073   12.0346   88.104164
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47501   0.08499   1.21415   31.7343   0.07344   15.2443   87.965576
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44205   0.09795   1.39935   31.9866   0.08851   14.6981   87.777550
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42404   0.06596   0.94222   32.2788   0.06252   10.3815   87.732719
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38707   0.05293   0.75621   32.5865   0.05285   7.31365   87.569969
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33635   0.10365   1.48075   32.8593   0.10892   12.9187   87.415207
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51288   -0.1729   2.46968   28.9817   -0.0910   18.8965   89.038727
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32107   -0.0211   0.30105   29.1454   -0.0115   2.73015   88.790253
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20163   0.09837   1.40533   29.2922   0.05550   15.3605   88.660286
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08800   0.20200   2.88567   29.4491   0.11784   32.6140   88.491325
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00703   0.24297   3.47099   29.6286   0.14671   40.6033   88.370560
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99324   0.17676   2.52521   29.8389   0.11044   36.6771   88.361893
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87870   0.22130   3.16139   30.0511   0.14395   47.8068   88.281784
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70817   0.27183   3.88329   30.3051   0.18555   51.3534   88.142204
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50158   0.26842   3.83455   30.6349   0.19422   46.0732   88.011787
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23332   0.29668   4.23830   31.0077   0.22973   42.3859   87.811989
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01674   0.27326   3.90372   31.4065   0.22662   41.8130   87.778046
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81299   0.13701   1.95727   31.9231   0.12308   17.0315   87.528908
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60224   0.10776   1.53937   32.3931   0.10474   11.5946   87.285332
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02725   -0.0972   1.38927   30.4317   -0.0662   15.7081   88.982864
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28860   -0.1086   1.55143   30.4419   -0.0741   17.5700   88.651703
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55247   -0.2325   3.32099   30.5289   -0.1598   37.9117   88.450836
<-------------------------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   6.81859   -0.2886   4.12266   30.5682   -0.1992   47.2424   88.318962
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07703   -0.3170   4.52897   30.5939   -0.2195   52.0584   88.226898
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34811   -0.3181   4.54444   30.5916   -0.2202   52.2303   88.161575
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65669   -0.2767   3.95271   30.5333   -0.1901   45.1036   88.115097
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96825   -0.2582   3.68926   30.4894   -0.1764   41.8418   88.080322
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26392   -0.2239   3.19888   30.4459   -0.1522   36.0951   88.052994
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53097   -0.1810   2.58534   30.4165   -0.1227   29.1064   88.029495
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71859   0.01141   0.16305   30.3396   0.00773   1.83292   88.007423
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79332   -0.0833   1.19031   30.5373   -0.0581   13.7707   87.983170
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79487   -0.0849   1.21237   30.7277   -0.0611   14.4987   87.957123
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63771   -0.0177   0.25301   30.9925   -0.0134   2.78399   87.852379
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15879   -0.1188   1.69693   29.7178   -0.0714   23.7042   89.289673
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38495   -0.0649   0.92785   29.7084   -0.0391   12.9825   88.927513
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63412   -0.1141   1.63032   29.7479   -0.0690   22.9168   88.708229
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89484   -0.1148   1.64054   29.7514   -0.0695   23.0821   88.564377
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15189   -0.1219   1.74129   29.7612   -0.0739   24.5390   88.465332
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44722   -0.1872   2.67451   29.7835   -0.1136   37.7191   88.397774
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76493   -0.1749   2.49895   29.7447   -0.1055   35.0390   88.348640
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10533   -0.1553   2.21898   29.6881   -0.0929   30.8501   88.313499
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44738   -0.1274   1.81969   29.6261   -0.0755   20.8900   88.196045
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77359   -0.1136   1.62266   29.5826   -0.0669   18.5066   88.174400
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0940   -0.0740   1.05679   29.5276   -0.0432   10.2555   88.049034
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3804   -0.0804   1.14903   29.5199   -0.0469   11.1351   88.033447
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6556   -0.1856   2.65086   29.5769   -0.1088   25.8111   88.017532
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7855   -0.1755   2.50725   29.6526   -0.1044   24.7596   88.005142
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9412   -0.4112   5.87451   27.1109   -0.1534   21.2217   87.299377
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2685   -0.3485   4.97862   27.1625   -0.1316   24.2743   87.891830
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5063   -0.3363   4.80450   27.2702   -0.1296   30.7452   88.240211
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8338   -0.2238   3.19778   27.3055   -0.0872   24.1332   88.336525
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4313   0.03869   0.55278   27.5756   0.01600   5.31397   88.443008
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1058   0.03418   0.48827   27.8274   0.01480   4.09522   88.234970
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7607   0.20932   2.99029   28.0192   0.09455   22.4294   88.036568
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5832   0.03682   0.52606   28.3023   0.01739   2.88788   87.392525
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1363   0.10369   1.48133   28.6158   0.05198   8.63228   87.462532
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96223   -0.0722   1.03183   28.2139   -0.0333   9.21980   89.441544
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3376   -0.0876   1.25175   28.2921   -0.0410   11.3461   88.765976
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6921   -0.0821   1.17337   28.3726   -0.0390   10.7971   88.482224
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66988   28.4598   -0.0563   13.3671   88.180328
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6252   -0.2752   3.93173   28.5291   -0.1335   20.1479   87.225410
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7938   -0.2038   2.91102   28.5419   -0.0994   27.5026   88.227562
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0090   -0.2290   3.27211   28.5796   -0.1124   31.0958   88.206596
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7589   0.19108   2.72973   26.9543   0.07068   23.4730   89.791336
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9873   0.13266   1.89509   26.9883   0.04930   16.3720   89.318565
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2411   0.08891   1.27013   27.0081   0.03312   10.9998   89.031662
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4794   0.08059   1.15125   27.0208   0.03009   9.99323   88.843788
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7022   0.06781   0.96876   27.0411   0.02541   8.43876   88.712196
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9766   0.00336   0.04793   27.0616   0.00126   0.52418   88.803253
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2658   -0.0358   0.51126   27.0673   -0.0134   5.57353   88.732910
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5632   -0.0932   1.33089   27.0768   -0.0350   14.5170   88.680817
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8736   -0.1236   1.76622   27.0713   -0.0463   19.2274   88.642616
<-------------------------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   15.1423   -0.1323   1.89010   27.0733   -0.0496   20.5822   88.608536
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3274   -0.1074   1.53371   27.0943   -0.0404   13.4252   88.398178
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4112   -0.0512   0.73101   27.1420   -0.0195   6.46938   88.374329
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3279   -0.0079   0.11332   27.2599   -0.0031   1.02555   88.356308
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1978   -0.0278   0.39681   27.4245   -0.0112   3.70376   88.339134
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5924   -0.2024   2.89154   24.9431   -0.0505   9.32432   86.222366
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1624   -0.0124   0.17755   24.8082   -0.0030   0.55990   87.234558
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3072   -0.0672   0.95929   24.8500   -0.0165   3.42654   87.485123
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4368   -0.0668   0.95416   24.8826   -0.0165   3.05074   86.418449
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4860   -0.0460   0.65733   24.9305   -0.0115   2.38809   86.994957
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4309   0.08905   1.27217   24.9766   0.02254   5.34628   87.555557
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3393   0.12069   1.72419   25.0590   0.03108   8.60113   88.038101
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2497   0.00030   0.00425   25.1821   0.00008   0.02217   87.986473
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0099   0.02013   0.28760   25.3110   0.00543   1.80405   88.395378
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6490   0.09097   1.29964   25.4628   0.02533   8.41215   88.369690
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1591   0.21088   3.01252   25.6421   0.06099   20.2538   88.361382
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7099   0.30010   4.28715   25.8249   0.09014   29.9354   88.355064
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2606   0.28940   4.13423   26.0454   0.09066   25.0918   88.037231
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7443   0.31567   4.50954   26.2854   0.10363   24.5822   87.729851
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2007   0.24927   3.56099   26.5779   0.08633   23.8925   88.084526
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5557   0.25431   3.63295   26.3109   0.08352   46.2310   90.297729
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0981   0.13189   1.88413   26.5414   0.04515   18.7436   88.672142

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 122 DATA:
      CHI^2 (WEIGHTED)=   2.4475
      MAXIMUM DELTA-PRESSURE=-0.411


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      94.3
    q    :      94.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00169   0.00343
    q    :   0.00343   0.00784

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid


 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/weighted_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(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>