***********************************************************************************************************************
*                                                                                                                     *
*                                                     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_anchor_rounding_example/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbcl/weighted_anchor_rounding_example/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):4.989
 
 
  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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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_anchor_rounding_example/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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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_anchor_rounding_example/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbcl/weighted_anchor_rounding_example/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   0.53549   0.00451       INF   35.3398   0.00706   2.34501
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45015   0.00985   0.32831   34.0488   0.01245   4.30743
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67402   -0.0340   0.85058   32.7181   -0.0343   9.03816
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20750   -0.0575   0.95828   31.3606   -0.0460   14.4043
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07000   -0.0400   0.66660   30.0191   -0.0254   6.02588
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91476   -0.0848   1.41264   28.9749   -0.0447   15.8004
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0416   -0.0316   1.05419   27.9251   -0.0139   5.23168
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.8986   -0.0586   0.97623   27.1758   -0.0224   7.73595
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4779   0.01215   0.20242   26.5788   0.00416   1.17134
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9228   -0.0628   2.09262   26.1291   -0.0197   6.68350
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0009   -0.0309   0.51543   25.5038   -0.0086   3.87600
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6631   0.04688   0.58596   25.0392   0.01199   7.10929
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1559   0.03407       INF   24.6745   0.00810   4.20449
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4694   0.02060   0.68671   24.1551   0.00442   1.93284
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3346   0.00540   0.17993   23.7731   0.00108   0.45884
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1079   -0.0579   2.89669   23.4444   -0.0108   3.97029
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36769   0.06231   0.89012   33.5177   0.07257   20.0855
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58414   0.07586   1.08373   33.5607   0.08918   24.6801
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76008   0.06992   0.99881   33.6757   0.08379   23.1904
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90445   0.06555   0.93644   33.8300   0.08064   19.1291
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86188   0.09812   1.40177   34.1802   0.12855   35.5775
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86147   0.08853   1.26474   34.5527   0.12342   29.2788
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87739   0.04261   0.60876   34.9799   0.06351   11.7173
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79618   0.09382   1.34030   35.4405   0.15213   15.7882
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98567   0.04433   0.63322   31.0835   0.03407   8.08322
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22094   0.05906   0.84367   31.0955   0.04556   10.8075
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34412   0.05588   0.79835   31.2091   0.04397   10.4315
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43251   0.04749   0.67841   31.3575   0.03832   9.09085
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.48007   0.05993   0.85617   31.5266   0.04985   11.8264
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47621   0.08379   1.19695   31.7354   0.07239   15.0253
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44336   0.09664   1.38051   31.9878   0.08730   14.4970
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42545   0.06455   0.92221   32.2801   0.06118   10.1592
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38850   0.05150   0.73573   32.5880   0.05140   7.11254
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33776   0.10224   1.46055   32.8608   0.10739   12.7377
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51275   -0.1728   2.46790   28.9816   -0.0910   18.8846
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32137   -0.0214   0.30523   29.1456   -0.0117   2.76906
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20230   0.09770   1.39573   29.2926   0.05512   15.2555
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08903   0.20097   2.87105   29.4497   0.11724   32.4482
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00838   0.24162   3.45178   29.6294   0.14590   40.3795
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99488   0.17512   2.50176   29.8399   0.10941   36.3357
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.88060   0.21940   3.13426   30.0523   0.14270   47.3931
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.71027   0.26973   3.85323   30.3066   0.18410   50.9506
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50383   0.26617   3.80238   30.6366   0.19257   45.6814
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23564   0.29436   4.20519   31.0096   0.22788   42.0456
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01908   0.27092   3.87034   31.4085   0.22462   41.4428
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81528   0.13472   1.92454   31.9252   0.12097   16.7401
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60441   0.10559   1.50841   32.3953   0.10258   11.3556
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02735   -0.0973   1.39070   30.4317   -0.0663   15.7262
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28899   -0.1090   1.55702   30.4422   -0.0743   17.6329
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55315   -0.2332   3.33074   30.5293   -0.1603   38.0244
<-------------------------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   6.81956   -0.2896   4.13658   30.5689   -0.1998   47.4025
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07829   -0.3183   4.54704   30.5948   -0.2203   52.2633
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34967   -0.3197   4.56670   30.5927   -0.2212   52.4819
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65855   -0.2785   3.97926   30.5346   -0.1914   45.4027
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.97041   -0.2604   3.72016   30.4909   -0.1778   42.1875
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26639   -0.2264   3.23413   30.4476   -0.1538   36.4878
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53374   -0.1837   2.62484   30.4183   -0.1246   29.5480
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.72162   0.00838   0.11969   30.3417   0.00567   1.34607
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79658   -0.0866   1.23679   30.5396   -0.0603   14.3059
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79828   -0.0883   1.26121   30.7301   -0.0636   15.0778
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.64118   -0.0212   0.30257   30.9951   -0.0160   3.32836
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15880   -0.1188   1.69713   29.7178   -0.0714   23.7080
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38530   -0.0653   0.93286   29.7086   -0.0393   13.0534
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63481   -0.1148   1.64008   29.7483   -0.0694   23.0555
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89586   -0.1159   1.65510   29.7520   -0.0701   23.2867
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15324   -0.1232   1.76061   29.7621   -0.0747   24.8127
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44890   -0.1889   2.69865   29.7845   -0.1146   38.0574
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76696   -0.1770   2.52800   29.7459   -0.1067   35.4457
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10771   -0.1577   2.25304   29.6895   -0.0943   31.3213
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.45012   -0.1301   1.85883   29.6277   -0.0771   21.3387
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77669   -0.1167   1.66693   29.5844   -0.0687   19.0081
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0974   -0.0774   1.10622   29.5297   -0.0452   10.7342
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3842   -0.0842   1.20352   29.5221   -0.0492   11.6622
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6597   -0.1897   2.71038   29.5794   -0.1112   26.3884
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7900   -0.1800   2.57101   29.6552   -0.1070   25.3849
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9405   -0.4105   5.86367   27.1106   -0.1531   21.1861
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2688   -0.3488   4.98257   27.1627   -0.1317   24.2979
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5076   -0.3376   4.82321   27.2707   -0.1301   30.8678
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8362   -0.2262   3.23080   27.3064   -0.0881   24.3845
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4346   0.03544   0.50635   27.5770   0.01466   4.86866
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1095   0.03052   0.43595   27.8289   0.01321   3.65709
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7647   0.20529   2.93278   28.0210   0.09273   21.9982
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5875   0.03245   0.46358   28.3044   0.01532   2.54455
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1409   0.09908   1.41536   28.6181   0.04967   8.24778
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96193   -0.0719   1.02752   28.2138   -0.0332   9.18285
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3382   -0.0882   1.25980   28.2923   -0.0413   11.4200
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6936   -0.0836   1.19358   28.3733   -0.0397   10.9855
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0791   -0.1191   1.70202   28.4609   -0.0574   13.6250
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6283   -0.2783   3.97583   28.5306   -0.1350   20.3745
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7973   -0.2073   2.96087   28.5436   -0.1011   27.9735
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0129   -0.2329   3.32776   28.5815   -0.1143   31.6253
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7582   0.19181   2.74011   26.9540   0.07096   23.5667
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9871   0.13288   1.89826   26.9882   0.04938   16.3999
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2414   0.08863   1.26613   27.0082   0.03302   10.9662
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4802   0.07980   1.13998   27.0211   0.02980   9.89695
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7035   0.06652   0.95024   27.0416   0.02493   8.27976
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9784   0.00155   0.02221   27.0623   0.00058   0.24150
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2681   -0.0381   0.54421   27.0682   -0.0143   5.93538
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5660   -0.0960   1.37107   27.0778   -0.0360   14.9564
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8770   -0.1270   1.81370   27.0725   -0.0476   19.7477
<-------------------------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   15.1461   -0.1361   1.94481   27.0748   -0.0510   21.1808
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3317   -0.1117   1.59563   27.0959   -0.0421   13.9687
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4160   -0.0560   0.79987   27.1438   -0.0213   7.07939
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3332   -0.0132   0.18866   27.2620   -0.0051   1.71030
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.2035   -0.0335   0.47817   27.4268   -0.0134   4.46389
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5922   -0.2022   2.88873   24.9430   -0.0505   9.31622
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1602   -0.0102   0.14578   24.8077   -0.0025   0.46030
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3056   -0.0656   0.93713   24.8496   -0.0161   3.34736
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4359   -0.0659   0.94171   24.8823   -0.0163   3.01168
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4858   -0.0458   0.65479   24.9305   -0.0115   2.37859
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4315   0.08853   1.26465   24.9767   0.02242   5.31732
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3405   0.11947   1.70675   25.0593   0.03077   8.51614
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2516   -0.0016   0.02294   25.1826  -0.00042   0.11719
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0125   0.01755   0.25068   25.3117   0.00473   1.57094
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6523   0.08773   1.25326   25.4637   0.02442   8.11127
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1630   0.20699   2.95699   25.6432   0.05987   19.8832
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7144   0.29561   4.22303   25.8263   0.08880   29.4913
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2656   0.28435   4.06216   26.0470   0.08909   24.6558
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7499   0.31011   4.43014   26.2872   0.10181   24.1524
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2067   0.24326   3.47508   26.5800   0.08425   23.3161
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5546   0.25536   3.64794   26.3106   0.08389   46.4315
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.1015   0.12854   1.83634   26.5425   0.04401   18.2686

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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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         4.98900  [NOT REFINED]
 Kpp     0        -0.29383  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.95929         -0.00071          0.04120          -0.02
 q       1         1.04289          0.00289          0.08877           0.03
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.46 (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         4.98900  [NOT REFINED]
 Kpp     0        -0.29383  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.95929          0.00001          0.04122           0.00
 q       1         1.04291          0.00002          0.08884           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.46 (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         4.98900  [NOT REFINED]
 Kpp     0        -0.29383  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.95929          0.00001          0.04122           0.00
 q       1         1.04291          0.00002          0.08884           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.46 (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   0.53549   0.00451       INF   35.3398   0.00706   2.34501   271339.03
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45015   0.00985   0.32831   34.0488   0.01245   4.30743   1104.6779
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67402   -0.0340   0.85058   32.7181   -0.0343   9.03816   619.49530
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20750   -0.0575   0.95828   31.3606   -0.0460   14.4043   276.54654
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07000   -0.0400   0.66660   30.0191   -0.0254   6.02588   274.40701
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91476   -0.0848   1.41264   28.9749   -0.0447   15.8004   275.55786
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0416   -0.0316   1.05419   27.9251   -0.0139   5.23168   1067.8058
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.8986   -0.0586   0.97623   27.1758   -0.0224   7.73595   273.40457
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4779   0.01215   0.20242   26.5788   0.00416   1.17134   269.72195
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9228   -0.0628   2.09262   26.1291   -0.0197   6.68350   1011.4396
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0009   -0.0309   0.51543   25.5038   -0.0086   3.87600   272.95148
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6631   0.04688   0.58596   25.0392   0.01199   7.10929   155.19693
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1559   0.03407       INF   24.6745   0.00810   4.20449   15333.388
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4694   0.02060   0.68671   24.1551   0.00442   1.93284   986.30682
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3346   0.00540   0.17993   23.7731   0.00108   0.45884   961.97491
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1079   -0.0579   2.89669   23.4444   -0.0108   3.97029   1630.9852
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36738   0.06262   0.89452   33.5174   0.07293   20.1847   88.433762
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58368   0.07632   1.09028   33.5602   0.08972   24.8300   88.188789
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75948   0.07052   1.00743   33.6750   0.08452   23.3910   88.029808
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90371   0.06629   0.94698   33.8291   0.08156   19.3472   87.893585
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86104   0.09896   1.41368   34.1791   0.12965   35.8815   87.802704
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86055   0.08945   1.27783   34.5514   0.12471   29.5828   87.695343
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87640   0.04360   0.62281   34.9785   0.06498   11.9890   87.581177
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79518   0.09482   1.35457   35.4389   0.15378   15.9597   87.323509
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98525   0.04475   0.63923   31.0832   0.03440   8.15923   88.840492
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22031   0.05969   0.85269   31.0950   0.04605   10.9233   88.531784
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34328   0.05672   0.81027   31.2085   0.04464   10.5885   88.332024
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43148   0.04852   0.69309   31.3567   0.03915   9.28812   88.197464
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47886   0.06114   0.87345   31.5256   0.05086   12.0653   88.097717
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47484   0.08516   1.21659   31.7342   0.07358   15.2728   87.962540
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44184   0.09816   1.40226   31.9864   0.08869   14.7267   87.778046
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42379   0.06621   0.94590   32.2786   0.06275   10.4202   87.736671
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38673   0.05327   0.76107   32.5862   0.05317   7.35800   87.577354
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33589   0.10411   1.48725   32.8589   0.10936   12.9707   87.426064
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51223   -0.1722   2.46038   28.9813   -0.0907   18.8280   88.997040
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32059   -0.0206   0.29414   29.1452   -0.0113   2.66907   88.752281
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20128   0.09872   1.41028   29.2920   0.05570   15.4154   88.624573
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08778   0.20222   2.88890   29.4489   0.11798   32.6520   88.456779
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00690   0.24310   3.47281   29.6285   0.14679   40.6255   88.340729
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99319   0.17681   2.52589   29.8388   0.11046   36.6860   88.334579
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87872   0.22128   3.16119   30.0511   0.14393   47.8017   88.257355
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70822   0.27178   3.88262   30.3052   0.18551   51.3413   88.122032
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50163   0.26837   3.83388   30.6350   0.19417   46.0605   87.996262
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23332   0.29668   4.23830   31.0078   0.22969   42.3782   87.801804
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01666   0.27334   3.90485   31.4065   0.22663   41.8137   87.773140
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81279   0.13721   1.96012   31.9230   0.12322   17.0510   87.528740
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60188   0.10812   1.54462   32.3928   0.10505   11.6292   87.290649
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02689   -0.0969   1.38419   30.4314   -0.0660   15.6515   88.960182
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28830   -0.1083   1.54721   30.4417   -0.0739   17.5220   88.629120
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55223   -0.2322   3.31762   30.5287   -0.1597   37.8746   88.428810
<-------------------------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   6.81841   -0.2884   4.12013   30.5681   -0.1990   47.2139   88.296371
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07691   -0.3169   4.52728   30.5938   -0.2194   52.0384   88.204971
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34805   -0.3181   4.54360   30.5916   -0.2201   52.2181   88.139633
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65669   -0.2767   3.95275   30.5333   -0.1901   45.1018   88.092628
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96832   -0.2583   3.69022   30.4895   -0.1764   41.8495   88.056526
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26405   -0.2241   3.20075   30.4460   -0.1522   36.1127   88.029312
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53117   -0.1812   2.58809   30.4166   -0.1228   29.1349   88.005814
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71883   0.01117   0.15956   30.3398   0.00756   1.79356   87.983658
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79359   -0.0836   1.19418   30.5375   -0.0582   13.8136   87.962959
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79513   -0.0851   1.21619   30.7278   -0.0613   14.5407   87.939285
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63792   -0.0179   0.25598   30.9927   -0.0136   2.81606   87.836830
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15831   -0.1183   1.69014   29.7175   -0.0711   23.6104   89.257202
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38456   -0.0646   0.92233   29.7081   -0.0389   12.9058   88.896378
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63382   -0.1138   1.62601   29.7477   -0.0688   22.8572   88.676666
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89462   -0.1146   1.63746   29.7513   -0.0694   23.0390   88.532745
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15176   -0.1218   1.73941   29.7612   -0.0738   24.5143   88.434341
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44717   -0.1872   2.67382   29.7834   -0.1135   37.7090   88.365700
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76496   -0.1750   2.49950   29.7447   -0.1055   35.0466   88.316505
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10546   -0.1555   2.22081   29.6882   -0.0930   30.8748   88.280113
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44760   -0.1276   1.82281   29.6263   -0.0756   20.9259   88.162903
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77390   -0.1139   1.62713   29.5828   -0.0670   18.5557   88.140091
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0944   -0.0744   1.06264   29.5279   -0.0435   10.3120   88.015793
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3809   -0.0809   1.15622   29.5202   -0.0472   11.2034   87.997849
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6562   -0.1862   2.65939   29.5773   -0.1091   25.8916   87.984207
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7862   -0.1762   2.51679   29.6530   -0.1048   24.8505   87.970741
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9398   -0.4098   5.85478   27.1104   -0.1529   21.1536   87.233475
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2675   -0.3475   4.96469   27.1622   -0.1312   24.2099   87.824425
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5058   -0.3358   4.79644   27.2700   -0.1294   30.6954   88.173157
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8337   -0.2237   3.19518   27.3054   -0.0871   24.1163   88.271538
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4315   0.03847   0.54959   27.5757   0.01591   5.28420   88.381516
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1062   0.03378   0.48253   27.8275   0.01463   4.04877   88.176949
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7612   0.20877   2.98243   28.0195   0.09430   22.3706   87.982300
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5839   0.03615   0.51640   28.3026   0.01707   2.83467   87.341347
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1371   0.10293   1.47046   28.6162   0.05160   8.56861   87.416878
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96137   -0.0714   1.01951   28.2135   -0.0329   9.11158   89.388855
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3371   -0.0871   1.24370   28.2918   -0.0407   11.2743   88.714783
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6919   -0.0819   1.16945   28.3725   -0.0389   10.7633   88.432518
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66994   28.4598   -0.0564   13.3675   88.130920
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6255   -0.2755   3.93560   28.5292   -0.1336   20.1680   87.176773
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7942   -0.2042   2.91676   28.5421   -0.0996   27.5570   88.178848
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0096   -0.2296   3.27970   28.5799   -0.1126   31.1671   88.158112
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7576   0.19243   2.74894   26.9538   0.07119   23.6427   89.721283
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9862   0.13381   1.91159   26.9879   0.04973   16.5152   89.248940
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2401   0.08988   1.28400   27.0077   0.03349   11.1214   88.961197
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4786   0.08137   1.16241   27.0205   0.03038   10.0908   88.774673
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7016   0.06840   0.97719   27.0409   0.02564   8.51477   88.643318
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9762   0.00376   0.05372   27.0615   0.00141   0.58435   88.733925
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2656   -0.0356   0.50808   27.0672   -0.0133   5.54185   88.663643
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5631   -0.0931   1.33031   27.0768   -0.0350   14.5106   88.611504
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8738   -0.1238   1.76828   27.0713   -0.0464   19.2536   88.571953
<-------------------------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   15.1426   -0.1326   1.89479   27.0735   -0.0497   20.6369   88.538383
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3279   -0.1079   1.54114   27.0945   -0.0406   13.4924   88.328026
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4119   -0.0519   0.74113   27.1423   -0.0198   6.55996   88.306572
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3288   -0.0088   0.12608   27.2603   -0.0034   1.14274   88.290070
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1988   -0.0288   0.41199   27.4250   -0.0116   3.84501   88.274933
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5904   -0.2004   2.86219   24.9425   -0.0500   9.23036   86.127480
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1595   -0.0095   0.13534   24.8075   -0.0023   0.42758   87.138000
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3045   -0.0645   0.92136   24.8494   -0.0159   3.29194   87.386200
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4344   -0.0644   0.92057   24.8820   -0.0160   2.94376   86.322380
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4840   -0.0440   0.62831   24.9300   -0.0110   2.28278   86.898201
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4293   0.09075   1.29640   24.9761   0.02297   5.44989   87.458549
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3379   0.12205   1.74362   25.0586   0.03144   8.69984   87.939888
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2487   0.00133   0.01902   25.1818   0.00035   0.09766   87.891006
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0092   0.02083   0.29752   25.3109   0.00562   1.86613   88.300880
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6487   0.09133   1.30468   25.4627   0.02543   8.44446   88.278168
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1591   0.21089   3.01268   25.6421   0.06100   20.2576   88.271835
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7102   0.29980   4.28287   25.8250   0.09006   29.9094   88.267227
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2612   0.28881   4.12592   26.0456   0.09049   25.0427   87.952942
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7452   0.31482   4.49747   26.2857   0.10336   24.5189   87.650436
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2018   0.24819   3.54562   26.5783   0.08596   23.7896   88.009117
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5540   0.25601   3.65722   26.3103   0.08409   46.5466   90.218689
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0982   0.13184   1.88345   26.5414   0.04514   18.7373   88.595825

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 122 DATA:
      CHI^2 (WEIGHTED)=   2.4644
      MAXIMUM DELTA-PRESSURE=-0.410


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


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00170   0.00345
    q    :   0.00345   0.00789

*****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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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:  1.04(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         4.98900  [NOT REFINED]
 Kpp     0        -0.29383  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.95930          0.00000          0.04122           0.00
 q       1         1.04291          0.00001          0.08884           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.46 (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         4.98900  [NOT REFINED]
 Kpp     0        -0.29383  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.95930          0.00000          0.04122           0.00
 q       1         1.04291          0.00001          0.08884           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.46 (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   0.53549   0.00451       INF   35.3398   0.00706   2.34501   271339.03
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45015   0.00985   0.32831   34.0488   0.01245   4.30743   1104.6779
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67402   -0.0340   0.85058   32.7181   -0.0343   9.03816   619.49530
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20750   -0.0575   0.95828   31.3606   -0.0460   14.4043   276.54654
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07000   -0.0400   0.66660   30.0191   -0.0254   6.02588   274.40701
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91476   -0.0848   1.41264   28.9749   -0.0447   15.8004   275.55786
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0416   -0.0316   1.05419   27.9251   -0.0139   5.23168   1067.8058
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.8986   -0.0586   0.97623   27.1758   -0.0224   7.73595   273.40457
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4779   0.01215   0.20242   26.5788   0.00416   1.17134   269.72195
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9228   -0.0628   2.09262   26.1291   -0.0197   6.68350   1011.4396
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0009   -0.0309   0.51543   25.5038   -0.0086   3.87600   272.95148
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6631   0.04688   0.58596   25.0392   0.01199   7.10929   155.19693
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1559   0.03407       INF   24.6745   0.00810   4.20449   15333.388
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4694   0.02060   0.68671   24.1551   0.00442   1.93284   986.30682
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3346   0.00540   0.17993   23.7731   0.00108   0.45884   961.97491
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1079   -0.0579   2.89669   23.4444   -0.0108   3.97029   1630.9852
 17  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36738   0.06262   0.89451   33.5174   0.07293   20.1847   88.433174
 18  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58368   0.07632   1.09027   33.5602   0.08972   24.8300   88.188782
 19  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75948   0.07052   1.00741   33.6750   0.08452   23.3910   88.029793
 20  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90371   0.06629   0.94696   33.8291   0.08155   19.3454   87.893585
 21  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86104   0.09896   1.41365   34.1791   0.12965   35.8815   87.802109
 22  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86055   0.08945   1.27780   34.5514   0.12471   29.5828   87.695045
 23  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87641   0.04359   0.62276   34.9785   0.06497   11.9869   87.581161
 24  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79518   0.09482   1.35452   35.4389   0.15376   15.9577   87.323189
 25  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98525   0.04475   0.63922   31.0832   0.03440   8.15923   88.839935
 26  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22031   0.05969   0.85268   31.0950   0.04605   10.9229   88.531784
 27  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34328   0.05672   0.81026   31.2085   0.04463   10.5880   88.332573
 28  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43148   0.04852   0.69308   31.3567   0.03915   9.28767   88.197487
 29  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47886   0.06114   0.87343   31.5256   0.05086   12.0658   88.097717
 30  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47484   0.08516   1.21657   31.7342   0.07358   15.2724   87.962540
 31  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44184   0.09816   1.40224   31.9864   0.08868   14.7263   87.778000
 32  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42379   0.06621   0.94587   32.2786   0.06275   10.4202   87.736130
 33  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38673   0.05327   0.76104   32.5862   0.05317   7.35800   87.577415
 34  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33590   0.10410   1.48720   32.8588   0.10936   12.9712   87.426117
 35  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51223   -0.1722   2.46038   28.9813   -0.0907   18.8280   88.995979
 36  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32059   -0.0206   0.29414   29.1452   -0.0113   2.66907   88.751099
 37  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20128   0.09872   1.41028   29.2920   0.05570   15.4154   88.623474
 38  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08778   0.20222   2.88888   29.4489   0.11798   32.6520   88.457977
 39  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00690   0.24310   3.47281   29.6285   0.14679   40.6255   88.340729
 40  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99319   0.17681   2.52589   29.8388   0.11046   36.6860   88.334549
 41  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87872   0.22128   3.16119   30.0511   0.14393   47.8017   88.257355
 42  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70822   0.27178   3.88261   30.3052   0.18551   51.3402   88.122032
 43  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50163   0.26837   3.83386   30.6350   0.19417   46.0610   87.995125
 44  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23332   0.29668   4.23827   31.0078   0.22969   42.3789   87.801758
 45  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01666   0.27334   3.90482   31.4065   0.22663   41.8148   87.773140
 46  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81279   0.13721   1.96008   31.9230   0.12321   17.0502   87.528679
 47  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60188   0.10812   1.54458   32.3928   0.10505   11.6292   87.290123
 48  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02689   -0.0969   1.38419   30.4314   -0.0660   15.6515   88.960732
 49  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28830   -0.1083   1.54721   30.4417   -0.0739   17.5220   88.629669
 50  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55223   -0.2322   3.31763   30.5287   -0.1597   37.8746   88.428223
<-------------------------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   6.81841   -0.2884   4.12014   30.5681   -0.1990   47.2134   88.296425
 52  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07691   -0.3169   4.52729   30.5938   -0.2194   52.0380   88.204384
 53  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34805   -0.3181   4.54362   30.5916   -0.2201   52.2185   88.139633
 54  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65669   -0.2767   3.95276   30.5333   -0.1901   45.1022   88.092033
 55  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96832   -0.2583   3.69023   30.4895   -0.1764   41.8495   88.056580
 56  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26405   -0.2241   3.20076   30.4460   -0.1522   36.1132   88.029312
 57  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53117   -0.1812   2.58812   30.4166   -0.1228   29.1353   88.005814
 58  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71883   0.01117   0.15955   30.3398   0.00756   1.79356   87.984840
 59  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79359   -0.0836   1.19418   30.5375   -0.0582   13.8136   87.962868
 60  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79514   -0.0851   1.21622   30.7278   -0.0613   14.5407   87.938179
 61  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63792   -0.0179   0.25601   30.9927   -0.0136   2.81567   87.836830
 62  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15831   -0.1183   1.69014   29.7175   -0.0711   23.6104   89.257156
 63  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38456   -0.0646   0.92233   29.7081   -0.0389   12.9058   88.895821
 64  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63382   -0.1138   1.62601   29.7477   -0.0688   22.8572   88.676666
 65  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89462   -0.1146   1.63746   29.7513   -0.0694   23.0397   88.533310
 66  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15176   -0.1218   1.73941   29.7612   -0.0738   24.5143   88.434341
 67  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44717   -0.1872   2.67383   29.7834   -0.1135   37.7096   88.364578
 68  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76497   -0.1750   2.49951   29.7447   -0.1055   35.0466   88.316505
 69  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10546   -0.1555   2.22081   29.6882   -0.0930   30.8754   88.281303
 70  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44760   -0.1276   1.82281   29.6263   -0.0756   20.9259   88.162819
 71  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77390   -0.1139   1.62715   29.5828   -0.0670   18.5557   88.140091
 72  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0944   -0.0744   1.06265   29.5279   -0.0435   10.3120   88.014610
 73  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3809   -0.0809   1.15622   29.5202   -0.0472   11.2034   87.998932
 74  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6562   -0.1862   2.65939   29.5773   -0.1091   25.8916   87.983124
 75  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7862   -0.1762   2.51679   29.6530   -0.1048   24.8505   87.970741
 76  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9398   -0.4098   5.85477   27.1104   -0.1529   21.1536   87.233475
 77  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2675   -0.3475   4.96468   27.1622   -0.1312   24.2099   87.824638
 78  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5057   -0.3357   4.79642   27.2700   -0.1294   30.6950   88.174179
 79  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8337   -0.2237   3.19516   27.3054   -0.0871   24.1163   88.271538
 80  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4315   0.03847   0.54960   27.5757   0.01591   5.28420   88.380333
 81  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1062   0.03378   0.48255   27.8275   0.01463   4.04877   88.176819
 82  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7612   0.20877   2.98244   28.0195   0.09431   22.3710   87.982300
 83  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5839   0.03615   0.51641   28.3026   0.01707   2.83467   87.342506
 84  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1371   0.10293   1.47047   28.6162   0.05160   8.56861   87.417870
 85  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96137   -0.0714   1.01951   28.2135   -0.0329   9.11158   89.388855
 86  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3371   -0.0871   1.24370   28.2918   -0.0407   11.2737   88.714783
 87  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6919   -0.0819   1.16945   28.3725   -0.0389   10.7633   88.431442
 88  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0769   -0.1169   1.66992   28.4598   -0.0563   13.3671   88.130920
 89  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6255   -0.2755   3.93558   28.5292   -0.1336   20.1680   87.177734
 90  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7942   -0.2042   2.91674   28.5421   -0.0996   27.5570   88.178848
 91  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0096   -0.2296   3.27970   28.5799   -0.1126   31.1671   88.158012
 92  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7576   0.19243   2.74895   26.9538   0.07119   23.6421   89.721283
 93  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9862   0.13381   1.91160   26.9879   0.04973   16.5158   89.248810
 94  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2401   0.08988   1.28400   27.0077   0.03349   11.1214   88.961197
 95  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4786   0.08137   1.16241   27.0205   0.03038   10.0908   88.773590
 96  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7016   0.06840   0.97719   27.0409   0.02564   8.51477   88.643318
 97  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9762   0.00376   0.05373   27.0615   0.00141   0.58435   88.733833
 98  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2656   -0.0356   0.50806   27.0672   -0.0133   5.54185   88.663643
 99  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5631   -0.0931   1.33029   27.0768   -0.0350   14.5099   88.610405
100  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8738   -0.1238   1.76826   27.0713   -0.0464   19.2528   88.570961
<-------------------------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   15.1426   -0.1326   1.89477   27.0735   -0.0497   20.6353   88.537292
102  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3279   -0.1079   1.54112   27.0945   -0.0406   13.4930   88.328140
103  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4119   -0.0519   0.74110   27.1423   -0.0198   6.55996   88.306572
104  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3288   -0.0088   0.12606   27.2602   -0.0034   1.14147   88.290070
105  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1988   -0.0288   0.41196   27.4250   -0.0116   3.84501   88.276115
106  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5904   -0.2004   2.86217   24.9425   -0.0500   9.23071   86.127480
107  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1595   -0.0095   0.13531   24.8075   -0.0023   0.42758   87.138000
108  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3045   -0.0645   0.92136   24.8494   -0.0159   3.29194   87.387909
109  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4344   -0.0644   0.92054   24.8820   -0.0160   2.94341   86.324615
110  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4840   -0.0440   0.62828   24.9300   -0.0110   2.28278   86.898201
111  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4293   0.09075   1.29642   24.9761   0.02297   5.44899   87.458549
112  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3379   0.12206   1.74364   25.0586   0.03143   8.69932   87.942223
113  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2487   0.00133   0.01905   25.1818   0.00035   0.09713   87.890594
114  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0092   0.02083   0.29755   25.3109   0.00562   1.86613   88.298523
115  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6487   0.09133   1.30474   25.4627   0.02543   8.44509   88.277847
116  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1591   0.21089   3.01274   25.6421   0.06100   20.2576   88.271835
117  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7102   0.29980   4.28290   25.8250   0.09006   29.9094   88.267227
118  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2612   0.28882   4.12595   26.0456   0.09049   25.0433   87.952942
119  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7452   0.31483   4.49750   26.2857   0.10336   24.5184   87.652763
120  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.2018   0.24820   3.54568   26.5783   0.08596   23.7896   88.011162
121  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5540   0.25601   3.65723   26.3103   0.08409   46.5466   90.218689
122  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0982   0.13184   1.88348   26.5414   0.04514   18.7373   88.596039

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 122 DATA:
      CHI^2 (WEIGHTED)=   2.4644
      MAXIMUM DELTA-PRESSURE=-0.410


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


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00170   0.00345
    q    :   0.00345   0.00789

*****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_anchor_rounding_example/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:  4.98900           :dK/dP: dimensionless
     Kpp: -0.2938            :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:  1.04(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_anchor_rounding_example/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>