***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/rbbr_dac/weighted_anchor_rounding_example/run.mcr

***** Running macro

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


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


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


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



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

  THE 123 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361

       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):41.74
          VALUE OF K0    (    10.000):16.32
          VALUE OF Kp    (     4.000):5.2575
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.3200           :Bulk modulus: same units as pressure data
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :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    (    41.740):41.74
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):145.0
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

    Gamma0 and q are  refineable parameters in the thermal-pressure model

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.17
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.49

*****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:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.3200           :Bulk modulus: same units as pressure data
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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/rbbr_dac/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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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/rbbr_dac/weighted_anchor_rounding_example/initial.eos


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


EOSFIT-7.6>list

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

  THE 123 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    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.17023   0.01977       INF   39.2326   0.03480   12.0394
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02496   -0.0150       INF   37.9294   -0.0215   11.9236
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36861   -0.0186   0.62027   36.2347   -0.0207   7.01573
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08178   0.02822   0.94064   34.5217   0.02417   8.72364
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19390   0.06610   1.65244   32.9085   0.04390   16.9528
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50957   0.04043       INF   32.7195   0.02600   9.81408
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37156   -0.0116       INF   31.6546   -0.0062   2.65966
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0706   -0.0506   2.53201   30.8182   -0.0238   15.1869
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1163   -0.0563   1.87610   29.9280   -0.0228   10.8021
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8607  -0.00066   0.00438   29.2403  -0.00024   0.07701
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5674   0.18263   9.13143   28.5963   0.05919   23.4005
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6674   0.01257   0.41898   28.3040   0.00385   1.39151
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5226   -0.1126       INF   27.7973   -0.0315   14.9267
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4021   -0.0121   0.40181   27.2684   -0.0031   1.00047
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6280   0.37203       INF   26.8726   0.08898   30.1526
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1090   -0.0890   2.96529   26.4133   -0.0194   9.45790
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6036   -0.1336       INF   26.1059   -0.0275   13.0309
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34840   0.08160   1.16569   38.0320   0.12189   33.7352
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57351   0.08649   1.23553   38.0566   0.13041   30.9348
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77473   0.05527   0.78957   38.1731   0.08497   20.1571
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93939   0.03061   0.43730   38.3403   0.04839   10.0449
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92952   0.03048   0.43543   38.7628   0.05173   9.54532
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94590   0.00410   0.05863   39.2201   0.00750   1.38373
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90848   0.01152   0.16462   39.7586   0.02307   3.19204
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88773   0.00227   0.03238   40.3548   0.00501   0.64027
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07044   -0.0404   0.57774   35.0092   -0.0374   5.64918
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32877   -0.0488   0.69665   34.9965   -0.0452   8.33262
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47807   -0.0781   1.11531   35.1062   -0.0736   15.2819
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57392   -0.0939   1.34174   35.2578   -0.0909   21.5571
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60993   -0.0699   0.99899   35.4343   -0.0699   16.5863
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58321   -0.0232   0.33161   35.6590   -0.0242   5.02639
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51945   0.02055   0.29350   35.9374   0.02256   4.68354
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46330   0.02670   0.38148   36.2656   0.03102   5.72423
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39705   0.04295   0.61351   36.6146   0.05303   8.80552
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31547   0.12453   1.77905   36.9220   0.16357   22.6351
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40575   -0.0657   0.93925   32.5056   -0.0408   5.65086
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34610   -0.0461   0.65859   32.6749   -0.0295   4.08572
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32037   -0.0204   0.29106   32.8238   -0.0134   2.22783
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25848   0.03152   0.45030   32.9841   0.02141   3.94988
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20809   0.04191   0.59874   33.1706   0.02943   6.10879
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16129   0.00871   0.12447   33.3931   0.00634   1.16976
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94560   0.15440   2.20566   33.6175   0.11796   19.5880
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77588   0.20412   2.91603   33.8912   0.16405   20.9544
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63213   0.13787   1.96951   34.2546   0.11737   27.8435
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37139   0.15861   2.26582   34.6701   0.14513   24.0994
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12373   0.16627   2.37529   35.1182   0.16430   12.9920
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89212   0.05788   0.82682   35.7113   0.06262   6.93200
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63822   0.07178   1.02539   36.2530   0.08521   10.1066
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11933   -0.1893   2.70467   34.2243   -0.1534   31.8488
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36889   -0.1889   2.69838   34.2108   -0.1532   28.2636
<-------------------------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    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62338   -0.3034   4.33393   34.2887   -0.2479   51.4611
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87588   -0.3459   4.94109   34.3093   -0.2836   78.4807
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10303   -0.3430   4.90046   34.3134   -0.2823   58.5882
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38051   -0.3505   5.00729   34.2839   -0.2877   68.2546
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67619   -0.2962   4.23122   34.1878   -0.2410   44.4643
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95770   -0.2477   3.53857   34.1091   -0.2002   36.9397
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24919   -0.2092   2.98849   34.0310   -0.1679   34.8435
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18099   0.16901   2.41439   33.9696   0.13802   25.4659
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33322   0.39678   5.66822   33.8526   0.32364   67.1777
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45431   0.25569   3.65272   34.0582   0.21436   35.5946
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64608   0.06392   0.91317   34.2552   0.05478   8.26992
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77694   -0.1569   2.24205   34.5400   -0.1391   28.8701
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18955   -0.1495   2.13642   33.3738   -0.1063   22.0574
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42571   -0.1057   1.51020   33.3384   -0.0751   15.5804
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67601   -0.1560   2.22873   33.3606   -0.1111   20.5046
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92319   -0.1432   2.04556   33.3400   -0.1020   21.1697
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15605   -0.1260   1.80067   33.3267   -0.0899   18.6597
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44271   -0.1827   2.61011   33.3279   -0.1302   27.0315
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77165   -0.1816   2.59497   33.2573   -0.1283   26.6380
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11174   -0.1617   2.31059   33.1661   -0.1130   23.4549
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.43953   -0.1195   1.70759   33.0689   -0.0826   17.1442
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74768   -0.0877   1.25251   32.9934   -0.0601   12.4741
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0446   -0.0246   0.35162   32.9048   -0.0167   3.08629
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3088   -0.0088   0.12616   32.8712   -0.0060   1.10290
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5535   -0.0835   1.19277   32.9125   -0.0569   9.44657
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8373   -0.2273   3.24646   32.9750   -0.1555   13.5941
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6718   -0.1418   2.02622   30.3323   -0.0614   6.37503
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1305   -0.2105   3.00673   30.3540   -0.0915   10.1345
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5366   -0.3666   5.23697   30.4388   -0.1613   26.7881
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8312   -0.2212   3.15970   30.4402   -0.0982   18.1183
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4727   -0.0027   0.03875   30.7082   -0.0013   0.23437
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1376   0.00238   0.03394   30.9743   0.00117   0.21502
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8339   0.13610   1.94435   31.1718   0.06983   10.5411
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3795   0.24046   3.43515   31.4729   0.13068   27.1257
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1369   0.10305   1.47219   31.8083   0.05902   9.79972
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88006   0.00994   0.14200   31.6085   0.00534   1.26780
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2536   -0.0036   0.05206   31.6568   -0.0020   0.47146
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5982   0.01175   0.16789   31.7067   0.00648   1.79423
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9659   -0.0059   0.08401   31.7635   -0.0033   0.77959
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4090   -0.0590   0.84318   31.7988   -0.0332   7.87961
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6377   -0.0477   0.68109   31.7912   -0.0269   5.57590
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8418   -0.0618   0.88298   31.8120   -0.0350   8.30221
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8561   0.09385   1.34076   30.1522   0.03977   7.33741
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0935   0.02652   0.37889   30.1729   0.01127   2.07911
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3570   -0.0270   0.38501   30.1770   -0.0115   1.90224
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5953   -0.0353   0.50414   30.1727   -0.0150   2.76886
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8041   -0.0341   0.48778   30.1770   -0.0146   2.68510
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0670   -0.0870   1.24228   30.1815   -0.0371   7.69795
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3072   -0.0772   1.10355   30.1689   -0.0329   6.83606
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5930   -0.1230   1.75736   30.1607   -0.0524   10.8687
<-------------------------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    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8989   -0.1489   2.12761   30.1353   -0.0632   13.1103
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1394   -0.1294   1.84804   30.1186   -0.0548   11.3798
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3001   -0.0801   1.14429   30.1231   -0.0341   7.07519
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3587   0.00128   0.01823   30.1577   0.00055   0.10135
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2782   0.04175   0.59650   30.2712   0.01837   3.38928
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0753   0.09467   1.35239   30.4369   0.04300   7.13956
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6995   -0.3095   4.42148   27.8158   -0.0868   14.4137
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3247   -0.1747   2.49528   27.7065   -0.0480   7.97888
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4484   -0.2084   2.97685   27.7397   -0.0577   9.57738
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5560   -0.1860   2.65754   27.7621   -0.0518   8.59775
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6282   -0.1882   2.68887   27.8016   -0.0528   8.77005
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5783   -0.0583   0.83280   27.8388   -0.0165   3.92329
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5535   -0.0935   1.33626   27.9166   -0.0269   7.44721
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4105   -0.1605   2.29280   28.0399   -0.0472   13.0532
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1561   -0.1261   1.80174   28.1692   -0.0380   10.5168
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7954   -0.0554   0.79171   28.3237   -0.0172   5.71748
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2946   0.07542   1.07738   28.5086   0.02433   8.07960
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7308   0.27921   3.98867   28.6969   0.09378   31.1440
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1865   0.36347   5.19238   28.9268   0.12765   35.3278
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6044   0.45563   6.50894   29.1779   0.16802   31.0008
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0640   0.38602   5.51453   29.4872   0.15021   31.1782
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6917   0.11828   1.68968   29.4149   0.04422   14.6871
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0803   0.14966   2.13800   29.5361   0.05785   16.0114

EOSFIT-7.6>fit
     123 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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17000           :Gruneisen parameter at Tref,Pref
       q:  1.49000           :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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.25750  [NOT REFINED]
 Kpp     0        -0.41224  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17065          0.00065          0.13855           0.00
 q       1         1.48899         -0.00101          0.24128          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.32 (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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.25750  [NOT REFINED]
 Kpp     0        -0.41224  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17065          0.00065          0.13855           0.00
 q       1         1.48899         -0.00101          0.24128          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.32 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 123 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    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.17023   0.01977       INF   39.2326   0.03480   12.0394   372794.53
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02496   -0.0150       INF   37.9294   -0.0215   11.9236   634392.56
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36861   -0.0186   0.62027   36.2347   -0.0207   7.01573   1102.4624
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08178   0.02822   0.94064   34.5217   0.02417   8.72364   1098.3594
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19390   0.06610   1.65244   32.9085   0.04390   16.9528   619.14575
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50957   0.04043       INF   32.7195   0.02600   9.81408   59258.309
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37156   -0.0116       INF   31.6546   -0.0062   2.65966   52877.406
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0706   -0.0506   2.53201   30.8182   -0.0238   15.1869   2431.7256
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1163   -0.0563   1.87610   29.9280   -0.0228   10.8021   1078.4779
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8607  -0.00066   0.00438   29.2403  -0.00024   0.07701   44.301895
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5674   0.18263   9.13143   28.5963   0.05919   23.4005   2172.8118
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6674   0.01257   0.41898   28.3040   0.00385   1.39151   1018.8179
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5226   -0.1126       INF   27.7973   -0.0315   14.9267   17510.998
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4021   -0.0121   0.40181   27.2684   -0.0031   1.00047   956.61243
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6280   0.37203       INF   26.8726   0.08898   30.1526   6679.5396
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1090   -0.0890   2.96529   26.4133   -0.0194   9.45790   1011.4580
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6036   -0.1336       INF   26.1059   -0.0275   13.0309   9468.5762
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34859   0.08141   1.16296   38.0323   0.12161   33.6560   96.284721
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57380   0.08620   1.23144   38.0570   0.12998   30.8343   96.049492
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77511   0.05489   0.78412   38.1737   0.08439   20.0187   95.851715
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93986   0.03014   0.43054   38.3411   0.04765   9.89046   95.594521
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93008   0.02992   0.42749   38.7637   0.05080   9.37288   94.984077
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94653   0.00347   0.04958   39.2213   0.00634   1.16976   94.432182
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90918   0.01082   0.15461   39.7600   0.02167   2.99831   93.670227
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88849   0.00151   0.02152   40.3564   0.00334   0.42636   92.938538
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07066   -0.0407   0.58092   35.0094   -0.0376   5.68085   100.37646
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32910   -0.0491   0.70144   34.9968   -0.0455   8.38963   100.34320
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47852   -0.0785   1.12169   35.1066   -0.0740   15.3682   100.16166
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57448   -0.0945   1.34969   35.2583   -0.0914   21.6865   99.943817
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61059   -0.0706   1.00844   35.4350   -0.0706   16.7438   99.610497
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58398   -0.0240   0.34253   35.6598   -0.0250   5.19188   99.146507
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52032   0.01968   0.28121   35.9384   0.02162   4.48717   98.678329
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46425   0.02575   0.36787   36.2667   0.02992   5.52083   98.162964
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39809   0.04191   0.59866   36.6159   0.05175   8.59332   97.617661
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31659   0.12341   1.76305   36.9234   0.16212   22.4335   96.981827
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40599   -0.0660   0.94278   32.5058   -0.0410   5.67250   103.35028
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34647   -0.0465   0.66387   32.6752   -0.0298   4.11898   102.86967
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32086   -0.0209   0.29806   32.8242   -0.0137   2.28104   102.90295
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25909   0.03091   0.44159   32.9846   0.02099   3.87317   102.70615
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20882   0.04118   0.58835   33.1711   0.02892   6.00269   102.50562
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16213   0.00787   0.11242   33.3937   0.00573   1.05715   102.06262
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94655   0.15345   2.19208   33.6182   0.11724   19.4683   101.46262
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77693   0.20307   2.90094   33.8920   0.16320   20.8467   100.64417
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63329   0.13671   1.95296   34.2556   0.11639   27.6110   100.85189
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37264   0.15736   2.24797   34.6712   0.14399   23.9100   100.01036
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12506   0.16494   2.35622   35.1195   0.16299   12.8879   98.191505
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89354   0.05646   0.80662   35.7128   0.06109   6.76308   98.374870
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63970   0.07030   1.00422   36.2547   0.08346   9.89894   97.774773
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11956   -0.1896   2.70798   34.2245   -0.1536   31.8876   101.89537
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36923   -0.1892   2.70335   34.2111   -0.1535   28.3164   101.56100
<-------------------------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    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62384   -0.3038   4.34059   34.2891   -0.2483   51.5419   101.52908
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87646   -0.3465   4.94944   34.3098   -0.2841   78.6148   101.61228
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10373   -0.3437   4.91049   34.3139   -0.2828   58.7069   101.37303
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38133   -0.3513   5.01903   34.2846   -0.2884   68.4166   101.45829
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67713   -0.2971   4.24468   34.1886   -0.2418   44.6058   101.30265
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95876   -0.2488   3.55375   34.1099   -0.2011   37.0995   101.32597
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25038   -0.2104   3.00541   34.0319   -0.1688   35.0422   101.46665
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18228   0.16772   2.39597   33.9706   0.13698   25.2731   101.02753
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33463   0.39537   5.64816   33.8537   0.32251   66.9425   101.01547
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45582   0.25418   3.63109   34.0595   0.21310   35.3855   100.69392
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64771   0.06229   0.88990   34.2565   0.05339   8.05973   100.53418
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77868   -0.1587   2.26690   34.5415   -0.1406   29.1915   100.68556
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18979   -0.1498   2.13983   33.3739   -0.1064   22.0906   103.03560
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42607   -0.1061   1.51534   33.3386   -0.0753   15.6334   102.76802
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67649   -0.1565   2.23562   33.3609   -0.1115   20.5680   102.49157
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92379   -0.1438   2.05419   33.3404   -0.1024   21.2592   102.52823
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15677   -0.1268   1.81104   33.3272   -0.0904   18.7690   102.45715
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44356   -0.1836   2.62225   33.3285   -0.1308   27.1582   102.45654
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77262   -0.1826   2.60891   33.2580   -0.1290   26.7829   102.51178
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11284   -0.1628   2.32632   33.1669   -0.1138   23.6156   102.58340
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44076   -0.1208   1.72514   33.0697   -0.0834   17.3208   102.65161
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74903   -0.0890   1.27187   32.9943   -0.0610   12.6681   102.70618
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0461   -0.0261   0.37278   32.9058   -0.0177   3.27210   102.61086
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3104   -0.0104   0.14914   32.8723   -0.0071   1.30560   102.63260
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5552   -0.0852   1.21753   32.9137   -0.0581   9.64167   102.47553
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8391   -0.2291   3.27304   32.9763   -0.1568   13.7061   100.39059
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6721   -0.1421   2.03002   30.3324   -0.0615   6.38711   102.95386
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1310   -0.2110   3.01443   30.3543   -0.0918   10.1613   103.09943
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5374   -0.3674   5.24857   30.4392   -0.1617   26.8483   105.50792
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8323   -0.2223   3.17519   30.4406   -0.0987   18.2077   105.73845
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4741   -0.0041   0.05793   30.7088   -0.0019   0.35086   105.28597
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1391   0.00091   0.01304   30.9750   0.00045   0.08235   104.97192
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8355   0.13452   1.92176   31.1726   0.06902   10.4187   104.06165
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3812   0.23877   3.41099   31.4738   0.12977   26.9357   104.43336
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1388   0.10125   1.44642   31.8094   0.05798   9.62805   103.65674
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88031   0.00969   0.13836   31.6086   0.00521   1.23658   105.54949
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2542   -0.0042   0.05937   31.6570   -0.0023   0.53752   104.98341
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5990   0.01098   0.15687   31.7071   0.00607   1.67863   104.85999
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9669   -0.0069   0.09872   31.7640   -0.0039   0.91669   104.52203
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4103   -0.0603   0.86162   31.7995   -0.0339   8.05154   104.45474
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6391   -0.0491   0.70139   31.7920   -0.0277   5.74179   104.25158
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8434   -0.0634   0.90512   31.8129   -0.0359   8.50989   104.40724
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8564   0.09359   1.33694   30.1523   0.03966   7.31700   106.78920
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0939   0.02612   0.37313   30.1731   0.01110   2.04708   106.45149
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3575   -0.0275   0.39274   30.1772   -0.0117   1.94024   105.83067
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5960   -0.0360   0.51383   30.1730   -0.0153   2.82306   106.13178
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8050   -0.0350   0.49943   30.1774   -0.0149   2.74986   106.03310
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0679   -0.0879   1.25592   30.1819   -0.0375   7.78227   106.37276
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3083   -0.0783   1.11916   30.1694   -0.0334   6.93306   106.33543
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5942   -0.1242   1.77497   30.1612   -0.0529   10.9772   106.32408
<-------------------------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    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9003   -0.1503   2.14721   30.1359   -0.0637   13.2315   106.34081
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1409   -0.1309   1.86965   30.1192   -0.0555   11.5121   106.32773
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3018   -0.0817   1.16786   30.1238   -0.0348   7.22088   106.28771
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3605  -0.00051   0.00726   30.1585  -0.00022   0.04012   105.82201
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2802   0.03984   0.56915   30.2720   0.01753   3.23409   105.67959
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0774   0.09263   1.32329   30.4378   0.04208   6.98722   105.11003
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7002   -0.3102   4.43197   27.8160   -0.0870   14.4476   106.67930
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3250   -0.1750   2.49939   27.7066   -0.0481   7.99155   107.45060
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4488   -0.2088   2.98309   27.7398   -0.0578   9.59701   107.06182
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5566   -0.1866   2.66590   27.7622   -0.0519   8.62499   106.83120
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6290   -0.1890   2.69936   27.8018   -0.0530   8.80394   106.68948
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5792   -0.0592   0.84539   27.8391   -0.0168   3.98256   109.27471
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5546   -0.0946   1.35095   27.9169   -0.0272   7.53008   109.83089
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4117   -0.1617   2.30958   28.0402   -0.0475   13.1493   109.66074
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1574   -0.1274   1.82056   28.1696   -0.0384   10.6266   109.46733
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7969   -0.0569   0.81253   28.3241   -0.0177   5.86570   109.73002
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2962   0.07382   1.05463   28.5091   0.02381   7.90793   109.39822
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7325   0.27748   3.96402   28.6974   0.09320   30.9533   109.02696
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1884   0.36161   5.16589   28.9274   0.12700   35.1488   108.27268
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6064   0.45365   6.48068   29.1786   0.16730   30.8667   106.54931
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0661   0.38391   5.48450   29.4880   0.14940   31.0107   106.74462
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6920   0.11800   1.68578   29.4150   0.04413   14.6548   109.20471
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0817   0.14826   2.11806   29.5367   0.05732   15.8625   107.63356

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 123 DATA:
      CHI^2 (WEIGHTED)=  17.3162
      MAXIMUM DELTA-PRESSURE= 0.454


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      95.0
    q    :      95.0     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.01920   0.03175
    q    :   0.03175   0.05821

*****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
     123 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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17(14)          :Gruneisen parameter at Tref,Pref
       q:  1.5(2)            :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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.25750  [NOT REFINED]
 Kpp     0        -0.41224  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17065          0.00000          0.13855           0.00
 q       1         1.48899          0.00001          0.24120           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.31 (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        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.25750  [NOT REFINED]
 Kpp     0        -0.41224  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17065          0.00000          0.13855           0.00
 q       1         1.48899          0.00001          0.24120           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.31 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 123 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    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.17023   0.01977       INF   39.2326   0.03480   12.0394   372794.53
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02496   -0.0150       INF   37.9294   -0.0215   11.9236   634392.56
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36861   -0.0186   0.62027   36.2347   -0.0207   7.01573   1102.4624
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08178   0.02822   0.94064   34.5217   0.02417   8.72364   1098.3594
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19390   0.06610   1.65244   32.9085   0.04390   16.9528   619.14575
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50957   0.04043       INF   32.7195   0.02600   9.81408   59258.309
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37156   -0.0116       INF   31.6546   -0.0062   2.65966   52877.406
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0706   -0.0506   2.53201   30.8182   -0.0238   15.1869   2431.7256
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1163   -0.0563   1.87610   29.9280   -0.0228   10.8021   1078.4779
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8607  -0.00066   0.00438   29.2403  -0.00024   0.07701   44.301895
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5674   0.18263   9.13143   28.5963   0.05919   23.4005   2172.8118
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6674   0.01257   0.41898   28.3040   0.00385   1.39151   1018.8179
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5226   -0.1126       INF   27.7973   -0.0315   14.9267   17510.998
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4021   -0.0121   0.40181   27.2684   -0.0031   1.00047   956.61243
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6280   0.37203       INF   26.8726   0.08898   30.1526   6679.5396
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1090   -0.0890   2.96529   26.4133   -0.0194   9.45790   1011.4580
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6036   -0.1336       INF   26.1059   -0.0275   13.0309   9468.5762
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34859   0.08141   1.16295   38.0323   0.12161   33.6571   96.245453
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57380   0.08620   1.23143   38.0570   0.12998   30.8334   96.010017
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77511   0.05489   0.78410   38.1737   0.08439   20.0187   95.812630
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93986   0.03014   0.43052   38.3411   0.04765   9.89046   95.555550
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93008   0.02992   0.42747   38.7637   0.05080   9.37218   94.946335
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94653   0.00347   0.04955   39.2213   0.00634   1.16976   94.395317
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90918   0.01082   0.15457   39.7600   0.02166   2.99725   93.635887
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88850   0.00150   0.02147   40.3565   0.00333   0.42490   92.904526
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07066   -0.0407   0.58092   35.0094   -0.0376   5.68085   100.32818
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32910   -0.0491   0.70145   34.9968   -0.0455   8.39034   100.29486
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47852   -0.0785   1.12170   35.1066   -0.0740   15.3682   100.11336
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57448   -0.0945   1.34970   35.2583   -0.0914   21.6865   99.896919
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61059   -0.0706   1.00846   35.4350   -0.0706   16.7447   99.563065
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58398   -0.0240   0.34254   35.6598   -0.0250   5.19188   99.099998
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52032   0.01968   0.28120   35.9384   0.02161   4.48638   98.633408
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46425   0.02575   0.36784   36.2667   0.02991   5.51942   98.118294
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39810   0.04190   0.59863   36.6159   0.05174   8.59205   97.573257
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31659   0.12341   1.76301   36.9234   0.16211   22.4324   96.938393
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40599   -0.0660   0.94278   32.5058   -0.0410   5.67250   103.29733
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34647   -0.0465   0.66387   32.6752   -0.0298   4.11898   102.81553
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32086   -0.0209   0.29806   32.8242   -0.0137   2.28104   102.84878
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25909   0.03091   0.44159   32.9846   0.02099   3.87317   102.65211
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20882   0.04118   0.58835   33.1711   0.02892   6.00269   102.45269
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16213   0.00787   0.11241   33.3937   0.00573   1.05715   102.01009
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94655   0.15344   2.19207   33.6182   0.11724   19.4677   101.41182
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77694   0.20306   2.90093   33.8920   0.16320   20.8467   100.59314
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63329   0.13671   1.95295   34.2556   0.11640   27.6119   100.80256
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37264   0.15736   2.24795   34.6712   0.14399   23.9100   99.961403
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12507   0.16493   2.35619   35.1195   0.16299   12.8882   98.145218
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89354   0.05646   0.80659   35.7128   0.06109   6.76266   98.328903
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63971   0.07029   1.00418   36.2547   0.08345   9.89804   97.730400
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11956   -0.1896   2.70799   34.2245   -0.1536   31.8884   101.84490
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36924   -0.1892   2.70336   34.2111   -0.1535   28.3164   101.50942
<-------------------------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    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62384   -0.3038   4.34059   34.2891   -0.2483   51.5419   101.47810
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87646   -0.3465   4.94944   34.3098   -0.2841   78.6148   101.56116
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10373   -0.3437   4.91050   34.3140   -0.2828   58.7077   101.32144
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38133   -0.3513   5.01904   34.2846   -0.2884   68.4175   101.40720
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67713   -0.2971   4.24469   34.1886   -0.2418   44.6065   101.25115
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95876   -0.2488   3.55376   34.1099   -0.2011   37.0995   101.27441
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25038   -0.2104   3.00542   34.0319   -0.1688   35.0422   101.41433
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18228   0.16772   2.39594   33.9706   0.13698   25.2731   100.97684
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33463   0.39537   5.64815   33.8537   0.32252   66.9441   100.96462
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45582   0.25418   3.63107   34.0595   0.21310   35.3862   100.64343
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64771   0.06229   0.88989   34.2565   0.05339   8.05973   100.48383
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77868   -0.1587   2.26692   34.5415   -0.1406   29.1915   100.63760
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18979   -0.1498   2.13984   33.3739   -0.1064   22.0906   102.98254
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42607   -0.1061   1.51534   33.3386   -0.0753   15.6334   102.71509
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67649   -0.1565   2.23562   33.3609   -0.1115   20.5687   102.43808
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92379   -0.1438   2.05419   33.3404   -0.1024   21.2592   102.47466
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15677   -0.1268   1.81105   33.3272   -0.0904   18.7690   102.40298
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44356   -0.1836   2.62226   33.3285   -0.1308   27.1574   102.40238
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77262   -0.1826   2.60891   33.2580   -0.1290   26.7829   102.45885
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11284   -0.1628   2.32634   33.1669   -0.1138   23.6156   102.52917
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44076   -0.1208   1.72516   33.0697   -0.0834   17.3208   102.59721
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74903   -0.0890   1.27187   32.9943   -0.0610   12.6681   102.65054
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0461   -0.0261   0.37280   32.9058   -0.0177   3.27210   102.55549
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3104   -0.0104   0.14914   32.8723   -0.0071   1.30560   102.57812
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5552   -0.0852   1.21754   32.9137   -0.0581   9.64167   102.42172
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8391   -0.2291   3.27305   32.9763   -0.1568   13.7061   100.33715
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6721   -0.1421   2.03002   30.3324   -0.0615   6.38711   102.89677
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1310   -0.2110   3.01441   30.3542   -0.0918   10.1611   103.04187
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5374   -0.3674   5.24857   30.4392   -0.1617   26.8479   105.44606
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8323   -0.2223   3.17519   30.4406   -0.0987   18.2073   105.67503
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4741   -0.0041   0.05792   30.7088   -0.0019   0.35086   105.22641
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1391   0.00091   0.01304   30.9750   0.00045   0.08235   104.91245
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8355   0.13452   1.92176   31.1726   0.06902   10.4190   104.00319
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3812   0.23877   3.41099   31.4738   0.12977   26.9361   104.37553
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1388   0.10125   1.44642   31.8094   0.05798   9.62805   103.59953
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88031   0.00969   0.13838   31.6086   0.00521   1.23612   105.49224
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2542   -0.0042   0.05937   31.6570   -0.0023   0.53752   104.92519
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5990   0.01098   0.15688   31.7071   0.00607   1.67863   104.80160
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9669   -0.0069   0.09872   31.7640   -0.0039   0.91669   104.46529
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4103   -0.0603   0.86160   31.7995   -0.0339   8.05200   104.39805
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6391   -0.0491   0.70137   31.7920   -0.0277   5.74179   104.19505
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8434   -0.0634   0.90512   31.8129   -0.0359   8.50989   104.34914
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8564   0.09359   1.33696   30.1523   0.03966   7.31700   106.72930
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0939   0.02612   0.37313   30.1731   0.01110   2.04744   106.39034
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3575   -0.0275   0.39274   30.1772   -0.0117   1.94024   105.77010
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5960   -0.0360   0.51381   30.1730   -0.0153   2.82270   106.06938
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8050   -0.0350   0.49941   30.1774   -0.0149   2.74986   105.97075
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0679   -0.0879   1.25591   30.1819   -0.0375   7.78188   106.31143
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3083   -0.0783   1.11915   30.1694   -0.0334   6.93266   106.27267
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5942   -0.1242   1.77495   30.1612   -0.0529   10.9772   106.26135
<-------------------------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    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9003   -0.1503   2.14721   30.1359   -0.0637   13.2319   106.27689
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1409   -0.1309   1.86964   30.1192   -0.0555   11.5121   106.26667
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3017   -0.0817   1.16783   30.1238   -0.0348   7.22088   106.22498
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3605  -0.00051   0.00725   30.1585  -0.00022   0.04012   105.75949
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2802   0.03984   0.56917   30.2720   0.01753   3.23444   105.61851
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0774   0.09263   1.32330   30.4378   0.04207   6.98659   105.04826
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7002   -0.3102   4.43194   27.8160   -0.0870   14.4476   106.61243
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3250   -0.1750   2.49939   27.7066   -0.0481   7.99155   107.38715
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4488   -0.2088   2.98307   27.7398   -0.0578   9.59733   106.99854
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5566   -0.1866   2.66587   27.7622   -0.0519   8.62626   106.76703
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6290   -0.1890   2.69933   27.8018   -0.0530   8.80394   106.62808
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5792   -0.0592   0.84536   27.8391   -0.0168   3.98256   109.20823
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5546   -0.0946   1.35095   27.9169   -0.0272   7.53008   109.76358
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4117   -0.1617   2.30955   28.0402   -0.0475   13.1487   109.59348
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1574   -0.1274   1.82054   28.1696   -0.0384   10.6266   109.40010
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7969   -0.0569   0.81250   28.3241   -0.0177   5.86634   109.65929
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2962   0.07383   1.05465   28.5091   0.02381   7.90793   109.32806
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7325   0.27748   3.96404   28.6975   0.09320   30.9527   108.96239
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1884   0.36161   5.16592   28.9274   0.12700   35.1488   108.20625
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6064   0.45365   6.48068   29.1786   0.16730   30.8671   106.48418
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0661   0.38392   5.48453   29.4880   0.14940   31.0107   106.68413
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6920   0.11800   1.68578   29.4150   0.04413   14.6548   109.13992
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0817   0.14827   2.11808   29.5367   0.05732   15.8641   107.56690

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 123 DATA:
      CHI^2 (WEIGHTED)=  17.3147
      MAXIMUM DELTA-PRESSURE= 0.454


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      95.0
    q    :      95.0     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.01920   0.03174
    q    :   0.03174   0.05818

*****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/rbbr_dac/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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.25750           :dK/dP: dimensionless
     Kpp: -0.4122            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  145.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17(14)          :Gruneisen parameter at Tref,Pref
       q:  1.5(2)            :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/rbbr_dac/weighted_anchor_rounding_example/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>