***********************************************************************************************************************
*                                                                                                                     *
*                                                     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_precise_theta/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbcl/weighted_precise_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):177.04
    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:  177.040           :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:  177.040           :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:  177.040           :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_precise_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:  177.040           :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_precise_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbcl/weighted_precise_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   0.88918   33.5178   0.07249   20.0633
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58420   0.07580   1.08285   33.5608   0.08909   24.6569
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76014   0.06986   0.99802   33.6758   0.08372   23.1704
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90450   0.06550   0.93577   33.8301   0.08058   19.1147
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86191   0.09809   1.40135   34.1802   0.12851   35.5648
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86148   0.08852   1.26451   34.5527   0.12339   29.2697
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87739   0.04261   0.60866   34.9799   0.06349   11.7138
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79618   0.09382   1.34032   35.4405   0.15213   15.7882
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98600   0.04400   0.62854   31.0838   0.03382   8.02259
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22127   0.05873   0.83906   31.0958   0.04530   10.7469
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34442   0.05558   0.79402   31.2094   0.04373   10.3745
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43279   0.04721   0.67438   31.3577   0.03809   9.03474
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.48032   0.05968   0.85250   31.5269   0.04963   11.7744
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47644   0.08356   1.19375   31.7356   0.07219   14.9845
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44356   0.09644   1.37777   31.9880   0.08712   14.4673
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42561   0.06439   0.91989   32.2803   0.06102   10.1326
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38863   0.05137   0.73383   32.5881   0.05127   7.09406
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33787   0.10213   1.45905   32.8609   0.10727   12.7227
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51362   -0.1736   2.48032   28.9820   -0.0914   18.9772
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32215   -0.0222   0.31648   29.1460   -0.0121   2.87041
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20302   0.09698   1.38542   29.2930   0.05471   15.1420
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08968   0.20032   2.86165   29.4501   0.11685   32.3395
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00898   0.24102   3.44319   29.6297   0.14552   40.2745
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99544   0.17456   2.49377   29.8403   0.10904   36.2141
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.88110   0.21890   3.12710   30.0527   0.14236   47.2785
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.71071   0.26929   3.84697   30.3069   0.18377   50.8609
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50421   0.26579   3.79705   30.6369   0.19228   45.6121
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23594   0.29406   4.20085   31.0098   0.22762   41.9971
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01932   0.27068   3.86682   31.4087   0.22439   41.4009
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81548   0.13452   1.92177   31.9254   0.12079   16.7148
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60456   0.10544   1.50633   32.3955   0.10243   11.3391
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02782   -0.0978   1.39740   30.4320   -0.0666   15.7995
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28946   -0.1095   1.56369   30.4425   -0.0746   17.7062
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55362   -0.2336   3.33740   30.5296   -0.1606   38.0968
<-------------------------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   4.14322   30.5692   -0.2001   47.4709
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07876   -0.3188   4.55367   30.5951   -0.2206   52.3339
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.35013   -0.3201   4.57332   30.5930   -0.2215   52.5529
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65902   -0.2790   3.98598   30.5349   -0.1917   45.4741
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.97089   -0.2609   3.72696   30.4912   -0.1781   42.2599
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26687   -0.2269   3.24098   30.4479   -0.1541   36.5616
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53422   -0.1842   2.63169   30.4186   -0.1249   29.6213
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.72209   0.00791   0.11301   30.3420   0.00535   1.27006
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79702   -0.0870   1.24307   30.5399   -0.0606   14.3769
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79869   -0.0887   1.26697   30.7304   -0.0639   15.1466
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.64153   -0.0215   0.30751   30.9954   -0.0163   3.38299
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15944   -0.1194   1.70628   29.7182   -0.0718   23.8334
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38593   -0.0659   0.94190   29.7090   -0.0397   13.1776
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63544   -0.1154   1.64909   29.7487   -0.0698   23.1784
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89648   -0.1165   1.66407   29.7524   -0.0705   23.4096
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15387   -0.1239   1.76954   29.7624   -0.0751   24.9343
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44954   -0.1895   2.70766   29.7849   -0.1150   38.1816
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76760   -0.1776   2.53711   29.7463   -0.1071   35.5692
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10836   -0.1584   2.26232   29.6899   -0.0947   31.4474
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.45078   -0.1308   1.86829   29.6281   -0.0775   21.4442
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77736   -0.1174   1.67652   29.5848   -0.0691   19.1158
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0981   -0.0781   1.11592   29.5300   -0.0456   10.8265
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3849   -0.0849   1.21326   29.5225   -0.0496   11.7545
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6604   -0.1904   2.72014   29.5798   -0.1116   26.4794
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7906   -0.1806   2.58045   29.6556   -0.1074   25.4749
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9422   -0.4122   5.88857   27.1112   -0.1537   21.2727
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2705   -0.3505   5.00684   27.1633   -0.1323   24.4119
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5093   -0.3393   4.84655   27.2713   -0.1307   31.0126
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8377   -0.2277   3.25351   27.3070   -0.0887   24.5534
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4360   0.03405   0.48640   27.5776   0.01408   4.67483
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1108   0.02924   0.41772   27.8295   0.01266   3.50348
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7659   0.20414   2.91627   28.0216   0.09219   21.8702
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5886   0.03138   0.44827   28.3049   0.01482   2.46030
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1419   0.09814   1.40196   28.6186   0.04919   8.16796
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96306   -0.0731   1.04371   28.2143   -0.0337   9.32590
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3393   -0.0893   1.27555   28.2928   -0.0418   11.5609
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6946   -0.0846   1.20885   28.3738   -0.0402   11.1244
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0802   -0.1202   1.71687   28.4613   -0.0579   13.7408
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6293   -0.2793   3.99070   28.5311   -0.1355   20.4482
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7983   -0.2083   2.97549   28.5441   -0.1016   28.1076
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0140   -0.2340   3.34225   28.5820   -0.1148   31.7588
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7599   0.19011   2.71579   26.9546   0.07031   23.3513
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9888   0.13118   1.87405   26.9889   0.04875   16.1902
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2431   0.08694   1.24194   27.0088   0.03239   10.7559
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4819   0.07811   1.11591   27.0217   0.02917   9.68665
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7052   0.06484   0.92629   27.0422   0.02430   8.06883
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9801  -0.00012   0.00174   27.0629  -0.00004   0.01821
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2698   -0.0398   0.56823   27.0688   -0.0149   6.19668
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5677   -0.0977   1.39520   27.0785   -0.0367   15.2161
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8787   -0.1287   1.83793   27.0732   -0.0482   20.0074
<-------------------------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   1.96909   27.0754   -0.0517   21.4421
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3334   -0.1134   1.61964   27.0966   -0.0427   14.1778
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4176   -0.0576   0.82333   27.1445   -0.0219   7.28589
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3348   -0.0148   0.21105   27.2626   -0.0058   1.91237
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.2050   -0.0350   0.49937   27.4274   -0.0140   4.66089
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5956   -0.2056   2.93715   24.9438   -0.0513   9.47071
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1637   -0.0137   0.19556   24.8085   -0.0033   0.61691
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3091   -0.0691   0.98648   24.8505   -0.0170   3.52354
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4393   -0.0693   0.99057   24.8832   -0.0172   3.16723
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4892   -0.0492   0.70280   24.9313   -0.0123   2.55279
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4348   0.08525   1.21784   24.9775   0.02158   5.11824
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3437   0.11629   1.66122   25.0601   0.02994   8.28705
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2547   -0.0047   0.06717   25.1834   -0.0012   0.34100
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0154   0.01458   0.20831   25.3125   0.00393   1.30553
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6551   0.08491   1.21305   25.4645   0.02364   7.85092
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1656   0.20436   2.91947   25.6440   0.05910   19.6267
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7168   0.29316   4.18802   25.8270   0.08805   29.2424
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2679   0.28207   4.02955   26.0477   0.08836   24.4547
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7520   0.30801   4.40014   26.2879   0.10110   23.9841
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2087   0.24134   3.44770   26.5807   0.08357   23.1297
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5567   0.25325   3.61787   26.3113   0.08318   46.0420
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.1034   0.12658   1.80822   26.5432   0.04333   17.9883

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:  177.040           :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       177.03999  [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       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96029         -0.00001          0.04110          -0.00
 q       1         1.04703         -0.00002          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       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96029         -0.00001          0.04110          -0.00
 q       1         1.04703         -0.00002          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   0.89210   33.5176   0.07274   20.1309   88.413788
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58390   0.07610   1.08710   33.5605   0.08946   24.7593   88.168289
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75977   0.07023   1.00335   33.6753   0.08419   23.2992   88.008423
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90407   0.06593   0.94185   33.8295   0.08113   19.2450   87.869644
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86153   0.09847   1.40679   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   1.26885   34.5522   0.12387   29.3855   87.661674
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87720   0.04280   0.61137   34.9796   0.06381   11.7736   87.544098
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79623   0.09377   1.33962   35.4405   0.15216   15.7922   87.279716
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98552   0.04448   0.63545   31.0834   0.03420   8.11217   88.851830
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22054   0.05946   0.84940   31.0952   0.04586   10.8799   88.543114
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34348   0.05652   0.80748   31.2086   0.04448   10.5514   88.342728
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43165   0.04835   0.69064   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   0.87115   31.5258   0.05073   12.0346   88.103569
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47501   0.08499   1.21417   31.7343   0.07344   15.2447   87.965546
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44204   0.09796   1.39937   31.9866   0.08852   14.6988   87.777504
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42404   0.06596   0.94224   32.2788   0.06253   10.3828   87.732132
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38706   0.05294   0.75622   32.5865   0.05286   7.31418   87.568901
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33635   0.10365   1.48076   32.8593   0.10892   12.9187   87.414627
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51287   -0.1729   2.46962   28.9817   -0.0910   18.8961   89.038857
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32107   -0.0211   0.30101   29.1454   -0.0115   2.73015   88.791451
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20162   0.09838   1.40539   29.2922   0.05551   15.3616   88.660286
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08800   0.20200   2.88571   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   3.47103   29.6286   0.14671   40.6023   88.370560
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99323   0.17677   2.52524   29.8389   0.11044   36.6765   88.361893
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87870   0.22130   3.16141   30.0511   0.14395   47.8061   88.281143
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70817   0.27183   3.88329   30.3051   0.18555   51.3529   88.142769
 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   88.011147
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23332   0.29668   4.23830   31.0077   0.22972   42.3852   87.810226
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01674   0.27326   3.90370   31.4065   0.22662   41.8120   87.777946
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81299   0.13701   1.95726   31.9231   0.12308   17.0312   87.528969
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60225   0.10775   1.53935   32.3931   0.10474   11.5946   87.284233
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02725   -0.0972   1.38922   30.4317   -0.0662   15.7085   88.982864
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28860   -0.1086   1.55139   30.4419   -0.0741   17.5691   88.651657
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55247   -0.2325   3.32095   30.5289   -0.1598   37.9122   88.450287
<-------------------------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   6.81858   -0.2886   4.12261   30.5682   -0.1991   47.2419   88.318962
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07702   -0.3170   4.52893   30.5939   -0.2194   52.0570   88.226250
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34811   -0.3181   4.54441   30.5916   -0.2202   52.2294   88.161613
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65669   -0.2767   3.95269   30.5333   -0.1901   45.1027   88.115051
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96825   -0.2582   3.68924   30.4894   -0.1764   41.8409   88.079185
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26392   -0.2239   3.19887   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   29.1068   88.029495
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71859   0.01141   0.16304   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   1.19034   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   1.21239   30.7277   -0.0611   14.4987   87.958214
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63771   -0.0177   0.25305   30.9925   -0.0134   2.78360   87.850113
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15878   -0.1188   1.69689   29.7178   -0.0714   23.7023   89.289673
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38495   -0.0649   0.92780   29.7084   -0.0391   12.9812   88.927551
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63412   -0.1141   1.63027   29.7479   -0.0690   22.9155   88.708275
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89483   -0.1148   1.64050   29.7514   -0.0695   23.0802   88.564377
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15189   -0.1219   1.74125   29.7612   -0.0739   24.5390   88.465332
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44721   -0.1872   2.67447   29.7835   -0.1136   37.7204   88.396660
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76493   -0.1749   2.49894   29.7447   -0.1055   35.0384   88.348640
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10533   -0.1553   2.21897   29.6881   -0.0929   30.8501   88.312386
 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   18.5066   88.173317
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0940   -0.0740   1.05681   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   1.14905   29.5199   -0.0469   11.1346   88.032265
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6556   -0.1856   2.65090   29.5770   -0.1088   25.8124   88.016350
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7855   -0.1755   2.50731   29.6526   -0.1044   24.7600   88.003845
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9412   -0.4112   5.87446   27.1109   -0.1534   21.2215   87.299660
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2685   -0.3485   4.97856   27.1625   -0.1316   24.2747   87.891617
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5063   -0.3363   4.80445   27.2702   -0.1296   30.7438   88.241226
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8338   -0.2238   3.19777   27.3055   -0.0872   24.1332   88.336662
 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   88.441933
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1058   0.03418   0.48825   27.8274   0.01480   4.09575   88.234970
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7607   0.20932   2.99026   28.0192   0.09455   22.4303   88.035522
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5832   0.03682   0.52603   28.3023   0.01739   2.88756   87.392525
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1363   0.10369   1.48127   28.6158   0.05198   8.63196   87.461365
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96222   -0.0722   1.03178   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   1.25170   28.2921   -0.0410   11.3445   88.765976
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6921   -0.0821   1.17333   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   1.66986   28.4598   -0.0563   13.3671   88.179283
 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   2.91104   28.5419   -0.0994   27.5031   88.226379
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0090   -0.2291   3.27215   28.5796   -0.1124   31.0964   88.206596
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7589   0.19108   2.72978   26.9543   0.07068   23.4730   89.791206
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9873   0.13266   1.89516   26.9883   0.04930   16.3733   89.318695
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2411   0.08891   1.27019   27.0081   0.03312   10.9991   89.031540
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4794   0.08059   1.15130   27.0208   0.03009   9.99387   88.843788
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7022   0.06782   0.96880   27.0411   0.02541   8.43939   88.713272
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9766   0.00336   0.04797   27.0616   0.00126   0.52418   88.803154
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2658   -0.0358   0.51124   27.0673   -0.0134   5.57432   88.732910
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5632   -0.0932   1.33088   27.0768   -0.0350   14.5162   88.679619
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8736   -0.1236   1.76622   27.0713   -0.0463   19.2290   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   1.89011   27.0733   -0.0496   20.5822   88.607445
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3274   -0.1074   1.53374   27.0943   -0.0404   13.4265   88.395920
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4112   -0.0512   0.73105   27.1420   -0.0195   6.47064   88.375397
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3279   -0.0079   0.11338   27.2599   -0.0031   1.02745   88.356415
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1978   -0.0278   0.39689   27.4245   -0.0112   3.70502   88.339134
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5924   -0.2024   2.89149   24.9431   -0.0505   9.32396   86.221756
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1624   -0.0124   0.17749   24.8082   -0.0030   0.55990   87.234558
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3071   -0.0671   0.95921   24.8500   -0.0165   3.42654   87.484550
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4368   -0.0668   0.95411   24.8826   -0.0165   3.05039   86.418449
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4860   -0.0460   0.65725   24.9305   -0.0115   2.38809   86.995514
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4309   0.08906   1.27223   24.9766   0.02254   5.34718   87.557388
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3393   0.12070   1.72422   25.0590   0.03108   8.60166   88.038101
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2497   0.00030   0.00428   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   0.28763   25.3110   0.00543   1.80469   88.393349
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   88.370018
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   4.28712   25.8249   0.09014   29.9360   88.355064
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2606   0.28939   4.13421   26.0454   0.09066   25.0908   88.037575
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7443   0.31566   4.50949   26.2854   0.10363   24.5822   87.727890
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2007   0.24926   3.56091   26.5779   0.08632   23.8909   88.084526
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5557   0.25431   3.63301   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   88.672348

  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:  177.040           :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       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96029          0.00000          0.04110           0.00
 q       1         1.04703          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       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96029          0.00000          0.04110           0.00
 q       1         1.04703          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   2.36755   0.06245   0.89210   33.5176   0.07274   20.1309   88.413788
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58390   0.07610   1.08709   33.5604   0.08947   24.7603   88.168594
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75977   0.07023   1.00334   33.6753   0.08419   23.3002   88.008438
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90407   0.06593   0.94184   33.8295   0.08112   19.2441   87.869942
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86153   0.09847   1.40677   34.1797   0.12905   35.7158   87.774323
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86118   0.08882   1.26883   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   0.61134   34.9796   0.06380   11.7722   87.544380
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79623   0.09377   1.33958   35.4405   0.15216   15.7914   87.279182
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98552   0.04448   0.63545   31.0834   0.03420   8.11217   88.852425
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22054   0.05946   0.84940   31.0952   0.04587   10.8803   88.543663
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34348   0.05652   0.80747   31.2086   0.04448   10.5514   88.342728
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43166   0.04834   0.69064   31.3568   0.03902   9.25599   88.205811
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47902   0.06098   0.87114   31.5258   0.05073   12.0346   88.104210
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47501   0.08499   1.21416   31.7343   0.07344   15.2447   87.965546
 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   87.777504
 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   87.732719
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38707   0.05293   0.75620   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   1.48074   32.8593   0.10892   12.9187   87.414680
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51287   -0.1729   2.46962   28.9817   -0.0910   18.8961   89.038727
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32107   -0.0211   0.30101   29.1454   -0.0115   2.73015   88.791451
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20162   0.09838   1.40539   29.2922   0.05551   15.3616   88.660370
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08800   0.20200   2.88571   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   3.47102   29.6286   0.14671   40.6023   88.370560
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99323   0.17677   2.52523   29.8389   0.11044   36.6765   88.361893
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87870   0.22130   3.16140   30.0511   0.14395   47.8068   88.281143
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70817   0.27183   3.88328   30.3051   0.18555   51.3534   88.143318
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50158   0.26842   3.83454   30.6349   0.19422   46.0732   88.011696
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23332   0.29668   4.23829   31.0077   0.22972   42.3852   87.811401
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01674   0.27326   3.90369   31.4065   0.22662   41.8120   87.778000
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81299   0.13701   1.95724   31.9231   0.12308   17.0315   87.528908
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60225   0.10775   1.53933   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   1.38922   30.4317   -0.0662   15.7085   88.982864
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28860   -0.1086   1.55139   30.4419   -0.0741   17.5686   88.651703
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55247   -0.2325   3.32095   30.5289   -0.1598   37.9126   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   6.81858   -0.2886   4.12262   30.5682   -0.1991   47.2415   88.318405
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07703   -0.3170   4.52894   30.5939   -0.2194   52.0574   88.226898
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34811   -0.3181   4.54441   30.5916   -0.2202   52.2298   88.160980
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65669   -0.2767   3.95269   30.5333   -0.1901   45.1031   88.115051
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96825   -0.2582   3.68925   30.4894   -0.1764   41.8413   88.079781
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26392   -0.2239   3.19888   30.4459   -0.1522   36.0937   88.051910
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53097   -0.1810   2.58536   30.4165   -0.1227   29.1068   88.029495
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71859   0.01141   0.16302   30.3396   0.00773   1.83292   88.006340
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79332   -0.0833   1.19034   30.5373   -0.0581   13.7716   87.983170
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79487   -0.0849   1.21242   30.7277   -0.0611   14.4987   87.956024
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63772   -0.0177   0.25308   30.9925   -0.0134   2.78399   87.851204
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15878   -0.1188   1.69689   29.7178   -0.0714   23.7023   89.289673
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38495   -0.0649   0.92780   29.7084   -0.0391   12.9812   88.927513
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63412   -0.1141   1.63027   29.7479   -0.0690   22.9155   88.708229
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89483   -0.1148   1.64050   29.7514   -0.0695   23.0802   88.564377
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15189   -0.1219   1.74125   29.7612   -0.0739   24.5390   88.465248
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44721   -0.1872   2.67448   29.7835   -0.1136   37.7204   88.396660
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76493   -0.1749   2.49894   29.7447   -0.1055   35.0384   88.348640
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10533   -0.1553   2.21897   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   88.195953
 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   1.05682   29.5276   -0.0432   10.2559   88.047958
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3804   -0.0804   1.14907   29.5199   -0.0469   11.1346   88.032265
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6556   -0.1856   2.65090   29.5770   -0.1088   25.8124   88.017532
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7855   -0.1755   2.50732   29.6526   -0.1044   24.7600   88.005142
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9412   -0.4112   5.87444   27.1109   -0.1534   21.2215   87.300522
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2685   -0.3485   4.97855   27.1625   -0.1316   24.2747   87.891617
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5063   -0.3363   4.80445   27.2702   -0.1296   30.7438   88.240211
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8338   -0.2238   3.19774   27.3055   -0.0872   24.1337   88.337570
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4313   0.03870   0.55280   27.5756   0.01600   5.31461   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   2.99027   28.0192   0.09455   22.4303   88.036568
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5832   0.03682   0.52603   28.3023   0.01739   2.88756   87.391731
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1363   0.10369   1.48127   28.6158   0.05198   8.63196   87.462357
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96222   -0.0722   1.03178   28.2139   -0.0333   9.21980   89.441666
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3376   -0.0876   1.25170   28.2921   -0.0410   11.3445   88.765976
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6921   -0.0821   1.17332   28.3726   -0.0390   10.7965   88.482224
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66986   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   87.224251
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7938   -0.2038   2.91104   28.5419   -0.0994   27.5031   88.226379
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0090   -0.2290   3.27214   28.5796   -0.1124   31.0964   88.206490
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7589   0.19108   2.72978   26.9543   0.07068   23.4730   89.791206
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9873   0.13266   1.89516   26.9883   0.04930   16.3733   89.318695
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2411   0.08891   1.27020   27.0081   0.03312   10.9985   89.031540
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4794   0.08059   1.15130   27.0208   0.03009   9.99450   88.843788
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7022   0.06782   0.96881   27.0411   0.02541   8.43939   88.713394
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9766   0.00336   0.04798   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   0.51122   27.0673   -0.0134   5.57432   88.732910
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5632   -0.0932   1.33087   27.0768   -0.0350   14.5162   88.679619
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8736   -0.1236   1.76620   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   20.5814   88.608536
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3274   -0.1074   1.53373   27.0943   -0.0404   13.4265   88.396996
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4112   -0.0512   0.73103   27.1420   -0.0195   6.47064   88.375397
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3279   -0.0079   0.11336   27.2599   -0.0031   1.02681   88.356308
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1978   -0.0278   0.39688   27.4245   -0.0112   3.70502   88.339012
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5924   -0.2024   2.89146   24.9431   -0.0505   9.32396   86.221756
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1624   -0.0124   0.17747   24.8082   -0.0030   0.55990   87.236816
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3071   -0.0671   0.95921   24.8500   -0.0165   3.42694   87.485123
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4368   -0.0668   0.95408   24.8826   -0.0165   3.05004   86.418449
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4860   -0.0460   0.65725   24.9305   -0.0115   2.38809   86.995514
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4309   0.08906   1.27226   24.9766   0.02254   5.34764   87.557388
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3393   0.12070   1.72424   25.0590   0.03108   8.60166   88.037689
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2497   0.00030   0.00431   25.1821   0.00008   0.02217   87.988403
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0099   0.02014   0.28766   25.3110   0.00543   1.80469   88.395378
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6490   0.09098   1.29967   25.4628   0.02533   8.41215   88.372055
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   29.9347   88.352692
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2606   0.28939   4.13421   26.0454   0.09066   25.0913   88.037575
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7443   0.31567   4.50952   26.2854   0.10362   24.5818   87.729851
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2007   0.24927   3.56094   26.5779   0.08633   23.8914   88.084526
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5557   0.25431   3.63301   26.3109   0.08352   46.2310   90.298943
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_precise_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:  177.040           :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 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_precise_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>