***********************************************************************************************************************
*                                                                                                                     *
*                                                     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_all_lvp_printed_theta/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbbr_dac/weighted_all_lvp_printed_theta/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 126 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    2.97000   0.07000   300.000   30.0000   36.5508   0.00723
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301
126  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):5.26
 
 
  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:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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_all_lvp_printed_theta/initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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_all_lvp_printed_theta/initial.eos


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


EOSFIT-7.6>list

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

  THE 126 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   1.17032   0.01968       INF   39.2328   0.03464   11.9840
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02519   -0.0152       INF   37.9298   -0.0219   12.1115
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36918   -0.0192   0.63938   36.2353   -0.0213   7.22903
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08292   0.02708   0.90275   34.5226   0.02318   8.36836
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19589   0.06411   1.60285   32.9099   0.04256   16.4372
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51170   0.03830       INF   32.7209   0.02463   9.29581
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37455   -0.0146       INF   31.6563   -0.0079   3.34589
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0745   -0.0545   2.72446   30.8200   -0.0256   16.3356
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1212   -0.0612   2.04137   29.9300   -0.0248   11.7468
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8666   -0.0066   0.04410   29.2425   -0.0024   0.77504
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5743   0.17565   8.78258   28.5985   0.05691   22.4986
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6751   0.00492   0.16384   28.3063   0.00151   0.54394
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5315   -0.1215       INF   27.7998   -0.0339   16.0913
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4121   -0.0221   0.73713   27.2710   -0.0056   1.83327
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6388   0.36115       INF   26.8753   0.08634   29.2587
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1215   -0.1015   3.38472   26.4160   -0.0221   10.7928
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6173   -0.1473       INF   26.1087   -0.0303   14.3530
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723   3.07356   -0.1036   1.47944   36.6730   -0.1222   16.9135
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34861   0.08139   1.16278   38.0323   0.12157   33.6455
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57371   0.08629   1.23269   38.0569   0.13008   30.8578
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77492   0.05508   0.78686   38.1734   0.08466   20.0829
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93956   0.03044   0.43482   38.3406   0.04811   9.98706
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92965   0.03035   0.43360   38.7630   0.05151   9.50450
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94599   0.00401   0.05733   39.2203   0.00733   1.35276
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90853   0.01147   0.16387   39.7587   0.02296   3.17673
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88776   0.00224   0.03203   40.3548   0.00496   0.63345
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07141   -0.0414   0.59153   35.0101   -0.0383   5.78336
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32974   -0.0497   0.71056   34.9974   -0.0461   8.49661
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47901   -0.0790   1.12878   35.1071   -0.0745   15.4616
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57482   -0.0948   1.35452   35.2586   -0.0917   21.7589
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61075   -0.0708   1.01079   35.4351   -0.0707   16.7773
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58395   -0.0240   0.34216   35.6598   -0.0250   5.18396
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52010   0.01990   0.28432   35.9382   0.02185   4.53626
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46385   0.02615   0.37359   36.2663   0.03038   5.60458
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39752   0.04248   0.60688   36.6152   0.05244   8.70861
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31584   0.12416   1.77368   36.9225   0.16304   22.5617
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40807   -0.0681   0.97241   32.5070   -0.0423   5.84828
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34829   -0.0483   0.68992   32.6763   -0.0309   4.27945
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32245   -0.0225   0.32073   32.8252   -0.0148   2.45397
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.26043   0.02957   0.42246   32.9855   0.02008   3.70566
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20991   0.04009   0.57265   33.1719   0.02814   5.84116
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16300   0.00700   0.10005   33.3943   0.00510   0.94031
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94713   0.15287   2.18391   33.6187   0.11676   19.3885
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77724   0.20276   2.89659   33.8923   0.16290   20.8082
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63335   0.13665   1.95220   34.2557   0.11631   27.5911
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37242   0.15758   2.25116   34.6711   0.14415   23.9360
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12458   0.16542   2.36310   35.1191   0.16341   12.9217
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89282   0.05718   0.81688   35.7121   0.06185   6.84712
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63876   0.07124   1.01765   36.2536   0.08455   10.0283
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12068   -0.1907   2.72399   34.2254   -0.1545   32.0666
<-------------------------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    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37025   -0.1902   2.71780   34.2119   -0.1542   28.4586
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62474   -0.3047   4.35346   34.2897   -0.2490   51.6765
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87725   -0.3473   4.96072   34.3103   -0.2846   78.7689
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10440   -0.3444   4.92005   34.3144   -0.2833   58.8019
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38190   -0.3519   5.02714   34.2850   -0.2888   68.5053
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67760   -0.2976   4.25142   34.1889   -0.2421   44.6621
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95913   -0.2491   3.55903   34.1102   -0.2013   37.1431
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25065   -0.2107   3.00929   34.0321   -0.1690   35.0770
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18233   0.16767   2.39532   33.9707   0.13689   25.2569
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33453   0.39547   5.64962   33.8538   0.32249   66.9378
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45557   0.25443   3.63475   34.0594   0.21324   35.4096
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64732   0.06268   0.89546   34.2562   0.05370   8.10637
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77814   -0.1581   2.25919   34.5410   -0.1401   29.0815
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19134   -0.1513   2.16193   33.3750   -0.1075   22.3139
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42750   -0.1075   1.53576   33.3396   -0.0763   15.8385
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67781   -0.1578   2.25440   33.3618   -0.1124   20.7348
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92499   -0.1450   2.07134   33.3412   -0.1032   21.4295
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15785   -0.1279   1.82646   33.3280   -0.0912   18.9226
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44454   -0.1845   2.63624   33.3291   -0.1315   27.2920
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77352   -0.1835   2.62169   33.2586   -0.1296   26.9048
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11366   -0.1637   2.33800   33.1674   -0.1143   23.7257
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44149   -0.1215   1.73561   33.0702   -0.0839   17.4213
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74967   -0.0897   1.28102   32.9947   -0.0614   12.7536
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0466   -0.0266   0.38056   32.9062   -0.0181   3.33896
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3109   -0.0109   0.15530   32.8726   -0.0074   1.35839
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5555   -0.0855   1.22201   32.9139   -0.0583   9.67524
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8393   -0.2293   3.27605   32.9764   -0.1569   13.7134
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024   4.30449   0.22551   3.22151   35.0383   0.21225   20.7323
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6763   -0.1463   2.09013   30.3342   -0.0633   6.57378
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1350   -0.2150   3.07079   30.3559   -0.0935   10.3471
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5411   -0.3711   5.30074   30.4407   -0.1632   27.1048
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8356   -0.2256   3.22232   30.4421   -0.1001   18.4695
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4767   -0.0067   0.09515   30.7100   -0.0031   0.57679
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1413   -0.0013   0.01823   30.9761  -0.00063   0.11648
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8373   0.13273   1.89612   31.1736   0.06807   10.2762
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3826   0.23743   3.39185   31.4746   0.12899   26.7738
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1397   0.10026   1.43223   31.8100   0.05739   9.52955
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88308   0.00692   0.09887   31.6101   0.00372   0.88185
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2566   -0.0066   0.09469   31.6584   -0.0036   0.85741
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.6012   0.00882   0.12602   31.7083   0.00487   1.34713
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9688   -0.0088   0.12527   31.7651   -0.0049   1.16328
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4119   -0.0619   0.88441   31.8004   -0.0348   8.26194
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6406   -0.0506   0.72231   31.7929   -0.0285   5.91084
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8447   -0.0647   0.92407   31.8136   -0.0366   8.68408
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542   9.85500   0.17500   2.50006   31.3048   0.08987   16.5815
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8607   0.08928   1.27540   30.1542   0.03782   6.97705
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0981   0.02194   0.31340   30.1749   0.00932   1.71875
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3616   -0.0316   0.45086   30.1789   -0.0134   2.22719
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5999   -0.0399   0.57011   30.1746   -0.0170   3.12992
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8088   -0.0388   0.55365   30.1790   -0.0165   3.04652
<-------------------------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    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0716   -0.0916   1.30852   30.1835   -0.0390   8.10454
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3119   -0.0819   1.16994   30.1709   -0.0349   7.24464
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5977   -0.1277   1.82426   30.1626   -0.0543   11.2781
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9037   -0.1537   2.19521   30.1373   -0.0651   13.5209
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1441   -0.1341   1.91578   30.1205   -0.0568   11.7928
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3048   -0.0848   1.21155   30.1251   -0.0361   7.48812
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3633   -0.0033   0.04774   30.1597   -0.0014   0.26534
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2827   0.03730   0.53293   30.2732   0.01641   3.02681
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0795   0.09045   1.29217   30.4388   0.04107   6.81967
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7084   -0.3184   4.54886   27.8182   -0.0893   14.8220
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3338   -0.1838   2.62503   27.7090   -0.0505   8.39030
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4574   -0.2174   3.10582   27.7421   -0.0601   9.98785
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5650   -0.1950   2.78555   27.7645   -0.0542   9.00823
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6371   -0.1971   2.81557   27.8041   -0.0553   9.17926
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5870   -0.0670   0.95713   27.8413   -0.0190   4.50742
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5621   -0.1021   1.45839   27.9191   -0.0294   8.12552
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4188   -0.1688   2.41171   28.0423   -0.0496   13.7246
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1641   -0.1341   1.91631   28.1716   -0.0404   11.1808
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8031   -0.0631   0.90111   28.3261   -0.0196   6.50358
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3018   0.06821   0.97438   28.5109   0.02200   7.30489
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7375   0.27248   3.89254   28.6992   0.09148   30.3813
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1928   0.35720   5.10287   28.9290   0.12540   34.7054
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6102   0.44984   6.42624   29.1801   0.16582   30.5937
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0693   0.38068   5.43823   29.4893   0.14808   30.7356
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6973   0.11267   1.60952   29.4170   0.04211   13.9858
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0857   0.14426   2.06081   29.5383   0.05575   15.4281

EOSFIT-7.6>fit
     126 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:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17458          0.00458          0.13771           0.03
 q       1         1.50152          0.01152          0.23982           0.05
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.11 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      0        16.32000  [NOT REFINED]
 Kp      0         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17459          0.00001          0.13801           0.00
 q       1         1.50153          0.00001          0.23990           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.11 (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         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17459          0.00001          0.13801           0.00
 q       1         1.50153          0.00001          0.23990           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.11 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 126 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   1.17032   0.01968       INF   39.2328   0.03464   11.9840   372794.53
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02519   -0.0152       INF   37.9298   -0.0219   12.1115   634151.75
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36918   -0.0192   0.63938   36.2353   -0.0213   7.22903   1102.4578
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08292   0.02708   0.90275   34.5226   0.02318   8.36836   1098.3519
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19589   0.06411   1.60285   32.9099   0.04256   16.4372   619.13861
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51170   0.03830       INF   32.7209   0.02463   9.29581   59175.855
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37455   -0.0146       INF   31.6563   -0.0079   3.34589   52807.902
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0745   -0.0545   2.72446   30.8200   -0.0256   16.3356   2431.6877
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1212   -0.0612   2.04137   29.9300   -0.0248   11.7468   1078.4432
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8666   -0.0066   0.04410   29.2425   -0.0024   0.77504   44.301670
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5743   0.17565   8.78258   28.5985   0.05691   22.4986   2172.5322
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6751   0.00492   0.16384   28.3063   0.00151   0.54394   1018.7463
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5315   -0.1215       INF   27.7998   -0.0339   16.0913   17484.510
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4121   -0.0221   0.73713   27.2710   -0.0056   1.83327   956.48621
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6388   0.36115       INF   26.8753   0.08634   29.2587   6673.2964
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1215   -0.1015   3.38472   26.4160   -0.0221   10.7928   1011.3477
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6173   -0.1473       INF   26.1087   -0.0303   14.3530   9458.0410
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723   3.07356   -0.1036   1.47944   36.6730   -0.1222   16.9135   99.281456
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34913   0.08087   1.15526   38.0330   0.12083   33.4396   96.176147
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57451   0.08549   1.22127   38.0581   0.12894   30.5873   95.939926
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77601   0.05399   0.77128   38.1750   0.08303   19.6974   95.740120
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.94098   0.02902   0.41459   38.3428   0.04591   9.53019   95.478760
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93155   0.02845   0.40645   38.7662   0.04834   8.91821   94.854988
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94843   0.00157   0.02237   39.2248   0.00286   0.52787   94.291069
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.91167   0.00833   0.11894   39.7650   0.01669   2.30996   93.513680
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89171   -0.0017   0.02437   40.3636   -0.0038   0.48142   92.764900
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07144   -0.0414   0.59195   35.0101   -0.0383   5.78739   100.36944
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32978   -0.0498   0.71114   34.9974   -0.0461   8.50506   100.33685
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47909   -0.0791   1.12993   35.1072   -0.0746   15.4822   100.15282
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57497   -0.0950   1.35673   35.2588   -0.0919   21.8023   99.930916
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61103   -0.0710   1.01476   35.4355   -0.0710   16.8524   99.590218
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58443   -0.0244   0.34894   35.6603   -0.0255   5.29085   99.117645
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52084   0.01916   0.27365   35.9390   0.02105   4.36919   98.639641
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46493   0.02507   0.35817   36.2675   0.02916   5.38006   98.113174
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39901   0.04099   0.58558   36.6170   0.05066   8.41152   97.555679
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31785   0.12215   1.74507   36.9249   0.16063   22.2276   96.906006
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40771   -0.0677   0.96727   32.5068   -0.0420   5.81820   103.42846
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34780   -0.0478   0.68280   32.6760   -0.0306   4.23511   102.94068
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32184   -0.0218   0.31200   32.8248   -0.0144   2.38809   102.96950
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25974   0.03026   0.43230   32.9850   0.02055   3.79082   102.76578
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20918   0.04082   0.58314   33.1714   0.02867   5.95043   102.55970
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16225   0.00775   0.11075   33.3937   0.00565   1.04167   102.10963
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94648   0.15352   2.19312   33.6181   0.11730   19.4784   101.49783
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77674   0.20326   2.90373   33.8918   0.16339   20.8710   100.66881
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63304   0.13696   1.95659   34.2553   0.11665   27.6707   100.86519
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37246   0.15754   2.25053   34.6710   0.14423   23.9493   100.00809
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12507   0.16493   2.35612   35.1194   0.16309   12.8957   98.176254
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89385   0.05615   0.80215   35.7131   0.06081   6.73141   98.343781
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.64050   0.06950   0.99292   36.2556   0.08261   9.79895   97.724083
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12057   -0.1906   2.72241   34.2253   -0.1544   32.0515   101.91928
<-------------------------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    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37008   -0.1901   2.71539   34.2118   -0.1541   28.4389   101.58482
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62451   -0.3045   4.35019   34.2896   -0.2488   51.6519   101.55389
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87696   -0.3470   4.95657   34.3102   -0.2845   78.7267   101.63719
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10406   -0.3441   4.91511   34.3142   -0.2831   58.7663   101.39780
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38148   -0.3515   5.02110   34.2847   -0.2886   68.4519   101.48433
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67709   -0.2971   4.24409   34.1886   -0.2418   44.6072   101.33089
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95853   -0.2485   3.55041   34.1098   -0.2009   37.0727   101.35421
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24994   -0.2099   2.99921   34.0316   -0.1685   34.9796   101.49832
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18176   0.16824   2.40340   33.9701   0.13745   25.3596   101.04972
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33397   0.39602   5.65750   33.8531   0.32316   67.0771   101.03637
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45507   0.25493   3.64188   34.0588   0.21383   35.5071   100.71085
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64682   0.06318   0.90254   34.2558   0.05418   8.17836   100.55005
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77772   -0.1577   2.25312   34.5408   -0.1399   29.0340   100.69967
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19110   -0.1511   2.15857   33.3749   -0.1073   22.2807   103.08710
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42715   -0.1071   1.53071   33.3394   -0.0761   15.7894   102.81925
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67733   -0.1573   2.24762   33.3615   -0.1121   20.6764   102.54324
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92440   -0.1444   2.06280   33.3408   -0.1028   21.3463   102.58024
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15713   -0.1271   1.81620   33.3275   -0.0907   18.8212   102.50969
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44368   -0.1837   2.62398   33.3286   -0.1309   27.1748   102.51060
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77249   -0.1825   2.60707   33.2579   -0.1289   26.7639   102.56879
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11245   -0.1625   2.32078   33.1666   -0.1135   23.5610   102.64043
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44010   -0.1201   1.71574   33.0693   -0.0830   17.2281   102.71298
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74810   -0.0881   1.25851   32.9937   -0.0604   12.5351   102.76774
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0449   -0.0249   0.35541   32.9050   -0.0169   3.11866   102.67354
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3089   -0.0089   0.12772   32.8713   -0.0061   1.11768   102.69668
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5534   -0.0835   1.19215   32.9125   -0.0569   9.44467   102.54134
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8370   -0.2270   3.24346   32.9749   -0.1555   13.5861   100.45732
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024   4.30449   0.22551   3.22151   35.0383   0.21225   20.7323   100.58488
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6756   -0.1456   2.08021   30.3339   -0.0630   6.54230   103.09411
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1336   -0.2136   3.05083   30.3553   -0.0929   10.2804   103.24300
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5390   -0.3690   5.27084   30.4398   -0.1623   26.9544   105.66180
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8328   -0.2228   3.18296   30.4409   -0.0989   18.2478   105.89037
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4735   -0.0035   0.04995   30.7085   -0.0016   0.30335   105.42827
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1380   0.00198   0.02824   30.9745   0.00097   0.17912   105.10579
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8340   0.13603   1.94329   31.1719   0.06979   10.5353   104.18233
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3794   0.24064   3.43772   31.4728   0.13079   27.1475   104.54327
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1366   0.10343   1.47751   31.8081   0.05923   9.83519   103.75588
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88259   0.00741   0.10587   31.6098   0.00398   0.94474   105.65914
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2557   -0.0057   0.08084   31.6579   -0.0031   0.73208   105.09108
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5998   0.01025   0.14642   31.7075   0.00566   1.56567   104.96638
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9669   -0.0069   0.09847   31.7640   -0.0039   0.91488   104.62803
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4096   -0.0596   0.85094   31.7991   -0.0335   7.95155   104.55912
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6380   -0.0480   0.68547   31.7914   -0.0270   5.61351   104.35587
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8419   -0.0619   0.88404   31.8121   -0.0350   8.31171   104.50890
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542   9.85500   0.17500   2.50006   31.3048   0.08987   16.5815   107.28149
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8600   0.08998   1.28550   30.1539   0.03812   7.03300   106.94714
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0970   0.02300   0.32860   30.1744   0.00977   1.80286   106.60899
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3601   -0.0301   0.43049   30.1783   -0.0128   2.12584   105.98893
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5981   -0.0381   0.54455   30.1739   -0.0162   2.99057   106.29082
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8066   -0.0366   0.52298   30.1781   -0.0156   2.87866   106.19283
<-------------------------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    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0691   -0.0891   1.27257   30.1824   -0.0380   7.88283   106.53509
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3090   -0.0790   1.12876   30.1697   -0.0337   6.98967   106.49602
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5944   -0.1244   1.77762   30.1613   -0.0530   10.9923   106.48799
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9000   -0.1500   2.14296   30.1358   -0.0636   13.2026   106.50446
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1401   -0.1301   1.85818   30.1188   -0.0551   11.4400   106.49398
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3004   -0.0804   1.14903   30.1233   -0.0342   7.10449   106.45108
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3587   0.00133   0.01902   30.1577   0.00057   0.10557   105.98180
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2778   0.04220   0.60280   30.2710   0.01856   3.42518   105.83479
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0745   0.09547   1.36389   30.4365   0.04336   7.20037   105.25727
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7057   -0.3157   4.51009   27.8175   -0.0885   14.6962   106.90921
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3327   -0.1827   2.60953   27.7087   -0.0502   8.34089   107.68211
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4558   -0.2158   3.08252   27.7417   -0.0597   9.91374   107.29301
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5628   -0.1928   2.75454   27.7639   -0.0536   8.90782   107.06306
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6344   -0.1944   2.77691   27.8033   -0.0545   9.05383   106.92052
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5838   -0.0638   0.91111   27.8404   -0.0181   4.29069   109.51800
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5584   -0.0984   1.40517   27.9180   -0.0283   7.82833   110.07469
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4146   -0.1646   2.35171   28.0411   -0.0484   13.3836   109.90387
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1595   -0.1295   1.85010   28.1702   -0.0390   10.7950   109.70564
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7981   -0.0581   0.82940   28.3245   -0.0180   5.98733   109.96266
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2965   0.07354   1.05059   28.5092   0.02371   7.87499   109.62164
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7319   0.27806   3.97230   28.6973   0.09337   31.0078   109.24364
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1870   0.36299   5.18551   28.9270   0.12745   35.2739   108.47897
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6042   0.45575   6.51076   29.1779   0.16804   31.0033   106.73731
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0633   0.38668   5.52395   29.4869   0.15045   31.2281   106.92419
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6965   0.11348   1.62119   29.4167   0.04242   14.0878   109.39394
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0817   0.14828   2.11833   29.5367   0.05731   15.8604   107.81637

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 126 DATA:
      CHI^2 (WEIGHTED)=  17.1091
      MAXIMUM DELTA-PRESSURE= 0.456


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


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.01905   0.03144
    q    :   0.03144   0.05755

*****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
     126 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:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17459         -0.00000          0.13802          -0.00
 q       1         1.50152         -0.00001          0.23991          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.11 (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         5.26000  [NOT REFINED]
 Kpp     0        -0.41278  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.17459         -0.00000          0.13802          -0.00
 q       1         1.50152         -0.00001          0.23991          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.11 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 126 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   1.17032   0.01968       INF   39.2328   0.03464   11.9840   372794.53
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02519   -0.0152       INF   37.9298   -0.0219   12.1115   634151.75
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36918   -0.0192   0.63938   36.2353   -0.0213   7.22903   1102.4578
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08292   0.02708   0.90275   34.5226   0.02318   8.36836   1098.3519
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19589   0.06411   1.60285   32.9099   0.04256   16.4372   619.13861
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51170   0.03830       INF   32.7209   0.02463   9.29581   59175.855
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37455   -0.0146       INF   31.6563   -0.0079   3.34589   52807.902
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0745   -0.0545   2.72446   30.8200   -0.0256   16.3356   2431.6877
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1212   -0.0612   2.04137   29.9300   -0.0248   11.7468   1078.4432
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8666   -0.0066   0.04410   29.2425   -0.0024   0.77504   44.301670
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5743   0.17565   8.78258   28.5985   0.05691   22.4986   2172.5322
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6751   0.00492   0.16384   28.3063   0.00151   0.54394   1018.7463
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5315   -0.1215       INF   27.7998   -0.0339   16.0913   17484.510
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4121   -0.0221   0.73713   27.2710   -0.0056   1.83327   956.48621
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6388   0.36115       INF   26.8753   0.08634   29.2587   6673.2964
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1215   -0.1015   3.38472   26.4160   -0.0221   10.7928   1011.3477
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6173   -0.1473       INF   26.1087   -0.0303   14.3530   9458.0410
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723   3.07356   -0.1036   1.47944   36.6730   -0.1222   16.9135   99.281456
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34913   0.08087   1.15527   38.0330   0.12083   33.4406   96.175819
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57451   0.08549   1.22127   38.0581   0.12894   30.5873   95.939278
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77601   0.05399   0.77129   38.1750   0.08304   19.6983   95.740128
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.94098   0.02902   0.41461   38.3428   0.04591   9.53019   95.478096
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93155   0.02845   0.40646   38.7662   0.04834   8.91821   94.854660
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94843   0.00157   0.02239   39.2248   0.00287   0.52928   94.291054
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.91167   0.00833   0.11896   39.7650   0.01670   2.31102   93.513062
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89170   -0.0017   0.02434   40.3636   -0.0038   0.48142   92.764565
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07144   -0.0414   0.59195   35.0101   -0.0383   5.78681   100.36944
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32978   -0.0498   0.71113   34.9974   -0.0461   8.50506   100.33685
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47909   -0.0791   1.12993   35.1072   -0.0746   15.4822   100.15219
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57497   -0.0950   1.35672   35.2588   -0.0919   21.8014   99.930916
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61103   -0.0710   1.01476   35.4355   -0.0710   16.8515   99.589546
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58443   -0.0244   0.34894   35.6603   -0.0255   5.29085   99.116966
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52084   0.01916   0.27366   35.9390   0.02105   4.36919   98.638969
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46493   0.02507   0.35817   36.2675   0.02915   5.37865   98.111877
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39901   0.04099   0.58559   36.6169   0.05066   8.41279   97.555054
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31784   0.12216   1.74509   36.9249   0.16063   22.2276   96.906006
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40771   -0.0677   0.96727   32.5068   -0.0420   5.81820   103.42846
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34780   -0.0478   0.68282   32.6760   -0.0306   4.23511   102.94068
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32184   -0.0218   0.31200   32.8248   -0.0144   2.38809   102.96930
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25974   0.03026   0.43230   32.9850   0.02055   3.79082   102.76578
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20918   0.04082   0.58314   33.1714   0.02867   5.95043   102.55970
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16225   0.00775   0.11075   33.3937   0.00565   1.04167   102.10963
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94648   0.15352   2.19312   33.6181   0.11730   19.4784   101.49713
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77674   0.20326   2.90373   33.8918   0.16339   20.8706   100.66812
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63304   0.13696   1.95659   34.2553   0.11665   27.6707   100.86510
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37246   0.15754   2.25053   34.6710   0.14423   23.9493   100.00932
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12507   0.16493   2.35612   35.1194   0.16309   12.8957   98.175720
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89385   0.05615   0.80216   35.7131   0.06081   6.73141   98.342018
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.64049   0.06951   0.99294   36.2556   0.08262   9.79940   97.723480
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12057   -0.1906   2.72241   34.2253   -0.1544   32.0515   101.91928
<-------------------------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    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37008   -0.1901   2.71539   34.2118   -0.1541   28.4389   101.58421
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62451   -0.3045   4.35019   34.2896   -0.2488   51.6519   101.55383
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87696   -0.3470   4.95657   34.3102   -0.2845   78.7267   101.63715
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10406   -0.3441   4.91511   34.3142   -0.2831   58.7663   101.39705
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38148   -0.3515   5.02110   34.2847   -0.2886   68.4519   101.48438
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67709   -0.2971   4.24409   34.1886   -0.2418   44.6065   101.33020
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95853   -0.2485   3.55042   34.1098   -0.2009   37.0727   101.35421
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24994   -0.2099   2.99922   34.0316   -0.1685   34.9796   101.49708
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18176   0.16824   2.40340   33.9701   0.13745   25.3596   101.04972
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33397   0.39602   5.65750   33.8531   0.32316   67.0771   101.03637
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45507   0.25493   3.64189   34.0588   0.21383   35.5071   100.71072
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64682   0.06318   0.90254   34.2558   0.05418   8.17836   100.54855
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77772   -0.1577   2.25312   34.5408   -0.1399   29.0340   100.69820
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19110   -0.1511   2.15857   33.3749   -0.1073   22.2807   103.08702
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42715   -0.1071   1.53071   33.3394   -0.0761   15.7894   102.81925
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67733   -0.1573   2.24763   33.3615   -0.1121   20.6764   102.54254
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92440   -0.1444   2.06280   33.3408   -0.1028   21.3463   102.58024
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15713   -0.1271   1.81620   33.3275   -0.0907   18.8212   102.50844
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44368   -0.1837   2.62398   33.3286   -0.1309   27.1748   102.51060
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77249   -0.1825   2.60707   33.2579   -0.1289   26.7639   102.56739
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11245   -0.1625   2.32079   33.1666   -0.1135   23.5610   102.64167
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44010   -0.1201   1.71574   33.0693   -0.0830   17.2281   102.71298
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74810   -0.0881   1.25852   32.9937   -0.0604   12.5359   102.76774
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0449   -0.0249   0.35542   32.9050   -0.0169   3.11937   102.67493
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3089   -0.0089   0.12774   32.8713   -0.0061   1.11768   102.69668
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5535   -0.0835   1.19216   32.9125   -0.0569   9.44467   102.54153
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8370   -0.2270   3.24347   32.9749   -0.1555   13.5861   100.45600
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024   4.30449   0.22551   3.22151   35.0383   0.21225   20.7323   100.58488
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6756   -0.1456   2.08021   30.3339   -0.0630   6.54230   103.09456
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1336   -0.2136   3.05084   30.3553   -0.0929   10.2804   103.24300
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5390   -0.3690   5.27085   30.4398   -0.1623   26.9544   105.66151
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8328   -0.2228   3.18297   30.4409   -0.0989   18.2482   105.89037
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4735   -0.0035   0.04995   30.7085   -0.0016   0.30335   105.42802
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1380   0.00198   0.02823   30.9745   0.00097   0.17877   105.10579
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8340   0.13603   1.94326   31.1719   0.06979   10.5353   104.18121
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3794   0.24064   3.43771   31.4728   0.13079   27.1475   104.54327
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1366   0.10343   1.47750   31.8081   0.05923   9.83487   103.75726
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88259   0.00741   0.10586   31.6098   0.00398   0.94519   105.65931
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2557   -0.0057   0.08084   31.6579   -0.0031   0.73208   105.09235
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5998   0.01025   0.14642   31.7075   0.00566   1.56567   104.96638
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9669   -0.0069   0.09849   31.7640   -0.0039   0.91397   104.62788
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4096   -0.0596   0.85095   31.7991   -0.0335   7.95155   104.56069
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6380   -0.0480   0.68549   31.7914   -0.0270   5.61233   104.35728
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8419   -0.0619   0.88407   31.8121   -0.0350   8.31171   104.50890
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542   9.85500   0.17500   2.50006   31.3048   0.08987   16.5815   107.28149
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8600   0.08998   1.28550   30.1539   0.03812   7.03300   106.94599
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0970   0.02300   0.32860   30.1744   0.00977   1.80286   106.61041
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3601   -0.0301   0.43049   30.1783   -0.0128   2.12584   105.98893
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5981   -0.0381   0.54456   30.1739   -0.0162   2.99057   106.29082
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8066   -0.0366   0.52299   30.1781   -0.0156   2.87901   106.19256
<-------------------------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    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0691   -0.0891   1.27260   30.1824   -0.0380   7.88283   106.53509
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3090   -0.0790   1.12877   30.1697   -0.0337   6.99047   106.49578
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5944   -0.1244   1.77764   30.1613   -0.0530   10.9923   106.48799
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9000   -0.1500   2.14299   30.1358   -0.0636   13.2030   106.50423
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1401   -0.1301   1.85821   30.1188   -0.0551   11.4404   106.49305
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3004   -0.0804   1.14904   30.1233   -0.0342   7.10449   106.45108
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3587   0.00133   0.01899   30.1577   0.00057   0.10522   105.98206
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2778   0.04219   0.60278   30.2710   0.01856   3.42483   105.83479
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0745   0.09547   1.36386   30.4365   0.04336   7.20037   105.25727
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7057   -0.3157   4.51012   27.8175   -0.0885   14.6966   106.90921
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3327   -0.1827   2.60953   27.7087   -0.0502   8.34089   107.68211
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4558   -0.2158   3.08255   27.7417   -0.0597   9.91374   107.29301
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5628   -0.1928   2.75454   27.7639   -0.0536   8.90814   107.06306
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6344   -0.1944   2.77694   27.8033   -0.0545   9.05383   106.92146
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5838   -0.0638   0.91114   27.8404   -0.0181   4.29114   109.51800
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5584   -0.0984   1.40517   27.9180   -0.0283   7.82833   110.07761
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4146   -0.1646   2.35173   28.0411   -0.0484   13.3836   109.90094
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1595   -0.1295   1.85013   28.1702   -0.0390   10.7955   109.70271
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7981   -0.0581   0.82945   28.3245   -0.0180   5.98669   109.96311
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2965   0.07354   1.05054   28.5092   0.02371   7.87436   109.62164
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7319   0.27806   3.97227   28.6973   0.09336   31.0072   109.24323
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1870   0.36298   5.18548   28.9270   0.12745   35.2734   108.47606
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6042   0.45575   6.51073   29.1779   0.16803   31.0026   106.73794
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0633   0.38667   5.52393   29.4869   0.15045   31.2281   106.92706
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6965   0.11348   1.62118   29.4167   0.04242   14.0878   109.39394
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0817   0.14828   2.11830   29.5367   0.05731   15.8604   107.81637

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 126 DATA:
      CHI^2 (WEIGHTED)=  17.1091
      MAXIMUM DELTA-PRESSURE= 0.456


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


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.01905   0.03144
    q    :   0.03144   0.05756

*****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_all_lvp_printed_theta/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.3200           :Bulk modulus: units are GPa
      Kp:  5.26000           :dK/dP: dimensionless
     Kpp: -0.4128            :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]
 

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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>