***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 09:36                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_legacy_na_precise_theta/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_legacy_na_precise_theta/run.log


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_legacy_na_precise_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 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   37.9078   0.00181
  3  1    3.35000   0.03000   300.000   0.00000   36.2139   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   30.7944   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   28.6554   0.00253
 12  1    17.6800   0.03000   300.000   0.00000   28.3078   0.00277
 13  1    19.4100   0.00000   300.000   0.00000   27.7658   0.00211
 14  1    21.3900   0.03000   300.000   0.00000   27.2653   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   26.0784   0.00211
 18  1    2.43000   0.07000   500.000   30.0000   38.1538   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   38.2580   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   39.7816   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   32.4647   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   33.2000   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   34.3719   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   34.0708   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   34.0407   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   33.9088   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   33.1976   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   32.8194   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   30.2624   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   30.3419   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   31.2416   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   31.8673   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   31.7601   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   30.0721   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   30.2895   0.00542
106  1    15.1700   0.07000   1800.00   30.0000   30.4798   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   28.7906   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   29.6373   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):16.28
          VALUE OF Kp    (     4.000):5.28
 
 
  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:  16.2800           :Bulk modulus: same units as pressure data
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :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):144.96
    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):2.18
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.52

*****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:  16.2800           :Bulk modulus: same units as pressure data
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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-eosfit7c/rbbr/weighted_legacy_na_precise_theta/initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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-eosfit7c/rbbr/weighted_legacy_na_precise_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_legacy_na_precise_theta/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   1.16816   0.02184       INF   39.2289   0.03847   13.3090
  2  1    2.01000   0.00000   300.000   0.00000   37.9078   0.00181   2.02214   -0.0121       INF   37.9253   -0.0175   9.68116
  3  1    3.35000   0.03000   300.000   0.00000   36.2139   0.00295   3.36553   -0.0155   0.51761   36.2312   -0.0173   5.85226
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07955   0.03045   1.01508   34.5198   0.02604   9.40116
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19411   0.06589   1.64717   32.9087   0.04369   16.8732
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51026   0.03974       INF   32.7200   0.02553   9.63557
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37548   -0.0155       INF   31.6567   -0.0083   3.55054
  8  1    11.0200   0.02000   300.000   0.00000   30.7944   0.00157   11.0781   -0.0581   2.90527   30.8217   -0.0272   17.3954
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1287   -0.0687   2.28974   29.9329   -0.0277   13.1558
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8778   -0.0178   0.11843   29.2465   -0.0064   2.08106
 11  1    16.7500   0.02000   300.000   0.00000   28.6554   0.00253   16.5895   0.16054   8.02679   28.6035   0.05190   20.5214
 12  1    17.6800   0.03000   300.000   0.00000   28.3078   0.00277   17.6929   -0.0129   0.43081   28.3118   -0.0039   1.42388
 13  1    19.4100   0.00000   300.000   0.00000   27.7658   0.00211   19.5541   -0.1441       INF   27.8060   -0.0402   19.0541
 14  1    21.3900   0.03000   300.000   0.00000   27.2653   0.00307   21.4400   -0.0500   1.66601   27.2780   -0.0127   4.13541
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6702   0.32975       INF   26.8829   0.07865   26.6532
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1605   -0.1405   4.68273   26.4244   -0.0305   14.8944
 17  1    26.4700   0.00000   300.000   0.00000   26.0784   0.00211   26.6609   -0.1909       INF   26.1176   -0.0391   18.5663
 18  1    2.43000   0.07000   500.000   30.0000   38.1538   0.00361   2.34662   0.08338   1.19116   38.0292   0.12468   34.5070
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57224   0.08776   1.25366   38.0545   0.13252   31.4361
 20  1    2.83000   0.07000   700.000   30.0000   38.2580   0.00422   2.77402   0.05597   0.79964   38.1718   0.08622   20.4522
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93937   0.03063   0.43754   38.3402   0.04854   10.0757
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93077   0.02923   0.41750   38.7647   0.04977   9.18215
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94860   0.00140   0.02003   39.2250   0.00257   0.47438
 24  1    2.92000   0.07000   1100.00   30.0000   39.7816   0.00723   2.91316   0.00684   0.09775   39.7679   0.01377   1.90614
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89472   -0.0047   0.06748   40.3703   -0.0105   1.34339
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06752   -0.0375   0.53597   35.0065   -0.0347   5.23802
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32569   -0.0457   0.65268   34.9936   -0.0423   7.80264
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47482   -0.0748   1.06893   35.1031   -0.0705   14.6437
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57057   -0.0906   1.29384   35.2545   -0.0876   20.7915
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60656   -0.0666   0.95093   35.4310   -0.0666   15.7963
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58002   -0.0200   0.28598   35.6557   -0.0209   4.33910
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51665   0.02335   0.33355   35.9343   0.02568   5.32965
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46107   0.02893   0.41334   36.2629   0.03368   6.21410
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39567   0.04433   0.63333   36.6127   0.05488   9.11275
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31521   0.12479   1.78272   36.9211   0.16441   22.7507
 36  1    8.34000   0.07000   500.000   30.0000   32.4647   0.00723   8.40579   -0.0658   0.93983   32.5056   -0.0408   5.64664
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34514   -0.0451   0.64481   32.6743   -0.0289   3.99493
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31850   -0.0185   0.26432   32.8226   -0.0122   2.02069
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25577   0.03423   0.48904   32.9823   0.02323   4.28561
 40  1    8.25000   0.07000   900.000   30.0000   33.2000   0.00482   8.20466   0.04534   0.64776   33.1682   0.03181   6.60367
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.15724   0.01276   0.18236   33.3901   0.00929   1.71453
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94105   0.15895   2.27077   33.6140   0.12141   20.1613
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77103   0.20897   2.98527   33.8872   0.16795   21.4533
 44  1    7.77000   0.07000   1300.00   30.0000   34.3719   0.00422   7.62719   0.14281   2.04009   34.2503   0.12163   28.8526
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.36673   0.16327   2.33248   34.6656   0.14953   24.8304
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.11967   0.17033   2.43325   35.1139   0.16855   13.3277
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.88903   0.06097   0.87099   35.7078   0.06611   7.31883
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63660   0.07340   1.04852   36.2508   0.08740   10.3668
 49  1    5.93000   0.07000   500.000   30.0000   34.0708   0.00482   6.11694   -0.1869   2.67062   34.2222   -0.1514   31.4213
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36615   -0.1861   2.65924   34.2085   -0.1509   27.8357
<-------------------------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   34.0407   0.00482   6.62031   -0.3003   4.29011   34.2860   -0.2453   50.9132
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87246   -0.3425   4.89221   34.3063   -0.2807   77.6731
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.09925   -0.3393   4.84646   34.3102   -0.2791   57.9255
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.37636   -0.3464   4.94794   34.2804   -0.2843   67.4366
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67166   -0.2917   4.16660   34.1841   -0.2373   43.7824
 56  1    7.71000   0.07000   1200.00   30.0000   33.9088   0.00542   7.95279   -0.2428   3.46841   34.1051   -0.1963   36.2106
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24387   -0.2039   2.91243   34.0267   -0.1636   33.9630
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.17550   0.17450   2.49290   33.9650   0.14257   26.3042
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.32746   0.40254   5.75059   33.8477   0.32850   68.1865
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.44835   0.26165   3.73782   34.0531   0.21952   36.4523
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.63988   0.07012   1.00167   34.2498   0.06016   9.08131
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77061   -0.1506   2.15161   34.5345   -0.1337   27.7426
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18810   -0.1481   2.11574   33.3726   -0.1051   21.8190
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42376   -0.1038   1.48233   33.3369   -0.0736   15.2779
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67357   -0.1536   2.19391   33.3587   -0.1093   20.1654
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92024   -0.1402   2.00342   33.3378   -0.0998   20.7176
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15259   -0.1226   1.75125   33.3241   -0.0874   18.1356
 68  1    8.26000   0.07000   1000.00   30.0000   33.1976   0.00482   8.43875   -0.1787   2.55352   33.3250   -0.1273   26.4297
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.76719   -0.1772   2.53134   33.2541   -0.1251   25.9721
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.10675   -0.1568   2.23930   33.1626   -0.1095   22.7225
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.43400   -0.1140   1.62862   33.0650   -0.0788   16.3461
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74158   -0.0816   1.16546   32.9892   -0.0559   11.6024
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0379   -0.0179   0.25613   32.9003   -0.0122   2.24662
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3016   -0.0016   0.02221   32.8663   -0.0011   0.19426
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5456   -0.0756   1.08021   32.9071   -0.0515   8.55532
 76  1    10.6100   0.07000   1800.00   30.0000   32.8194   0.01144   10.8288   -0.2188   3.12519   32.9692   -0.1497   13.0863
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6799   -0.1499   2.14089   30.3357   -0.0648   6.72304
 78  1    12.9200   0.07000   700.000   30.0000   30.2624   0.00903   13.1363   -0.2163   3.09057   30.3564   -0.0939   10.3978
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5402   -0.3702   5.28804   30.4401   -0.1626   27.0019
 80  1    13.6100   0.07000   1100.00   30.0000   30.3419   0.00542   13.8323   -0.2223   3.17553   30.4405   -0.0985   18.1774
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4704  -0.00041   0.00591   30.7071  -0.00020   0.03625
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1336   0.00637   0.09095   30.9723   0.00313   0.57714
 83  1    12.9700   0.07000   1500.00   30.0000   31.2416   0.00662   12.8284   0.14159   2.02277   31.1691   0.07256   10.9531
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3727   0.24734   3.53339   31.4693   0.13430   27.8768
 85  1    12.2400   0.07000   1700.00   30.0000   31.8673   0.00602   12.1290   0.11096   1.58512   31.8038   0.06349   10.5428
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88245   0.00755   0.10783   31.6097   0.00406   0.96374
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2542   -0.0042   0.06048   31.6571   -0.0023   0.54612
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5970   0.01298   0.18538   31.7060   0.00716   1.98057
 89  1    10.9600   0.07000   1100.00   30.0000   31.7601   0.00422   10.9629   -0.0029   0.04189   31.7618   -0.0016   0.38776
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4044   -0.0544   0.77774   31.7962   -0.0306   7.25974
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6323   -0.0423   0.60395   31.7882   -0.0238   4.94009
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8356   -0.0556   0.79414   31.8085   -0.0314   7.45882
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8646   0.08539   1.21993   30.1559   0.03611   6.66209
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.1009   0.01914   0.27346   30.1760   0.00811   1.49669
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3633   -0.0333   0.47569   30.1796   -0.0141   2.34628
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.6006   -0.0406   0.57941   30.1749   -0.0172   3.17638
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8082   -0.0382   0.54639   30.1788   -0.0163   3.00289
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0700   -0.0900   1.28613   30.1827   -0.0383   7.95450
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3092   -0.0792   1.13148   30.1697   -0.0337   6.99760
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.77069   30.1609   -0.0527   10.9321
<-------------------------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   30.0721   0.00482   14.8989   -0.1489   2.12668   30.1352   -0.0630   13.0822
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1382   -0.1282   1.83122   30.1179   -0.0542   11.2583
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.2977   -0.0777   1.10965   30.1220   -0.0330   6.84992
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3549   0.00508   0.07262   30.1561   0.00218   0.40259
105  1    15.3200   0.07000   1700.00   30.0000   30.2895   0.00542   15.2729   0.04709   0.67278   30.2689   0.02069   3.81651
106  1    15.1700   0.07000   1800.00   30.0000   30.4798   0.00602   15.0684   0.10159   1.45129   30.4338   0.04608   7.65203
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7235   -0.3335   4.76450   27.8222   -0.0933   15.4922
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3543   -0.2043   2.91882   27.7145   -0.0561   9.30880
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4761   -0.2361   3.37339   27.7471   -0.0652   10.8253
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5818   -0.2118   3.02625   27.7691   -0.0588   9.76678
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6520   -0.2120   3.02849   27.8081   -0.0593   9.85198
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5997   -0.0797   1.13814   27.8448   -0.0225   5.34719
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5726   -0.1126   1.60882   27.9220   -0.0323   8.94531
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4270   -0.1770   2.52816   28.0446   -0.0519   14.3592
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1698   -0.1398   1.99645   28.1732   -0.0420   11.6264
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8060   -0.0660   0.94316   28.3269   -0.0205   6.79561
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3019   0.06809   0.97269   28.5110   0.02191   7.27576
118  1    19.0100   0.07000   1500.00   30.0000   28.7906   0.00301   18.7349   0.27512   3.93026   28.6984   0.09221   30.6239
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1876   0.36236   5.17660   28.9274   0.12701   35.1510
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6026   0.45738   6.53403   29.1775   0.16835   31.0610
121  1    17.4500   0.07000   1800.00   30.0000   29.6373   0.00482   17.0597   0.39031   5.57583   29.4857   0.15163   31.4728
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.7047   0.10531   1.50443   29.4198   0.03929   13.0490
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0825   0.14755   2.10781   29.5371   0.05693   15.7559

EOSFIT-7.6>fit
     123 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 09:36
 
   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:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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)?y
           REFINE Kp     (Y/N)?y
     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      1        16.31528          0.03528          0.04191           0.84
 Kp      1         5.25608         -0.02392          0.01566          -1.53
 Kpp     0        -0.41205  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16663         -0.01337          0.14426          -0.09
 q       1         1.47422         -0.04578          0.25074          -0.18
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  18.47 (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      1        16.31556          0.00027          0.04082           0.01
 Kp      1         5.25602         -0.00005          0.01515          -0.00
 Kpp     0        -0.41203  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16670          0.00007          0.13955           0.00
 q       1         1.47440          0.00019          0.24375           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.55 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        16.31553         -0.00003          0.04082          -0.00
 Kp      1         5.25604          0.00002          0.01515           0.00
 Kpp     0        -0.41204  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16672          0.00002          0.13954           0.00
 q       1         1.47445          0.00005          0.24374           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.55 (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      1        16.31553         -0.00003          0.04082          -0.00
 Kp      1         5.25604          0.00002          0.01515           0.00
 Kpp     0        -0.41204  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16672          0.00002          0.13954           0.00
 q       1         1.47445          0.00005          0.24374           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.55 (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   1.16987   0.02013       INF   39.2320   0.03544   12.2611   372794.53
  2  1    2.01000   0.00000   300.000   0.00000   37.9078   0.00181   2.02428   -0.0143       INF   37.9284   -0.0206   11.3894   634633.62
  3  1    3.35000   0.03000   300.000   0.00000   36.2139   0.00295   3.36738   -0.0174   0.57926   36.2333   -0.0193   6.55293   1102.4285
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07974   0.03026   1.00857   34.5199   0.02591   9.35159   1098.3706
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19081   0.06919   1.72970   32.9064   0.04596   17.7497   619.15851
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50632   0.04368       INF   32.7174   0.02811   10.6102   59327.156
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.36730   -0.0073       INF   31.6523   -0.0039   1.67701   52900.609
  8  1    11.0200   0.02000   300.000   0.00000   30.7944   0.00157   11.0654   -0.0454   2.27003   30.8158   -0.0213   13.6215   2432.2915
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1098   -0.0498   1.66143   29.9254   -0.0202   9.56684   1078.5011
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8532   0.00684   0.04560   29.2376   0.00246   0.80174   44.301926
 11  1    16.7500   0.02000   300.000   0.00000   28.6554   0.00253   16.5588   0.19118   9.55896   28.5935   0.06198   24.5061   2173.7898
 12  1    17.6800   0.03000   300.000   0.00000   28.3078   0.00277   17.6582   0.02180   0.72683   28.3011   0.00669   2.41398   1018.7463
 13  1    19.4100   0.00000   300.000   0.00000   27.7658   0.00211   19.5122   -0.1022       INF   27.7944   -0.0286   13.5476   17484.510
 14  1    21.3900   0.03000   300.000   0.00000   27.2653   0.00307   21.3904  -0.00039   0.01310   27.2654  -0.00010   0.03229   956.82288
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6155   0.38452       INF   26.8696   0.09199   31.1739   6694.1406
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0948   -0.0748   2.49437   26.4102   -0.0163   7.95906   1011.2742
 17  1    26.4700   0.00000   300.000   0.00000   26.0784   0.00211   26.5885   -0.1185       INF   26.1028   -0.0244   11.5559   9437.0234
 18  1    2.43000   0.07000   500.000   30.0000   38.1538   0.00361   2.34773   0.08227   1.17523   38.0310   0.12289   34.0097   96.296730
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57283   0.08717   1.24534   38.0555   0.13143   31.1773   96.062859
 20  1    2.83000   0.07000   700.000   30.0000   38.2580   0.00422   2.77400   0.05600   0.80004   38.1720   0.08607   20.4178   95.868095
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93858   0.03142   0.44882   38.3391   0.04965   10.3054   95.615875
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92850   0.03150   0.44995   38.7611   0.05342   9.85571   95.022644
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94458   0.00542   0.07750   39.2177   0.00990   1.82573   94.488152
 24  1    2.92000   0.07000   1100.00   30.0000   39.7816   0.00723   2.90668   0.01332   0.19035   39.7550   0.02663   3.68560   93.748398
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88531   0.00469   0.06705   40.3494   0.01035   1.32195   93.038696
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06922   -0.0392   0.56032   35.0081   -0.0363   5.47988   100.25091
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32785   -0.0478   0.68355   34.9956   -0.0443   8.17567   100.21671
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47746   -0.0775   1.10651   35.1056   -0.0730   15.1615   100.03819
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57360   -0.0936   1.33711   35.2574   -0.0906   21.4829   99.827072
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60985   -0.0698   0.99782   35.4342   -0.0698   16.5646   99.501579
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58332   -0.0233   0.33315   35.6591   -0.0243   5.04777   99.051155
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51967   0.02033   0.29040   35.9377   0.02232   4.63286   98.596436
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46353   0.02647   0.37815   36.2659   0.03074   5.67145   98.095459
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39722   0.04278   0.61113   36.6148   0.05279   8.76626   97.565086
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31542   0.12458   1.77969   36.9221   0.16346   22.6198   96.948883
 36  1    8.34000   0.07000   500.000   30.0000   32.4647   0.00723   8.40332   -0.0633   0.90460   32.5041   -0.0393   5.44499   103.11537
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34434   -0.0443   0.63342   32.6738   -0.0284   3.93053   102.64015
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31920   -0.0192   0.27430   32.8231   -0.0126   2.09987   102.67982
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25787   0.03212   0.45892   32.9837   0.02182   4.02590   102.49081
 40  1    8.25000   0.07000   900.000   30.0000   33.2000   0.00482   8.20802   0.04198   0.59975   33.1706   0.02948   6.11988   102.29848
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16169   0.00831   0.11868   33.3933   0.00605   1.11698   101.86510
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94642   0.15358   2.19399   33.6181   0.11733   19.4835   101.28176
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77703   0.20297   2.89952   33.8921   0.16310   20.8335   100.47771
 44  1    7.77000   0.07000   1300.00   30.0000   34.3719   0.00422   7.63355   0.13645   1.94931   34.2558   0.11614   27.5513   100.70067
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37292   0.15708   2.24402   34.6715   0.14367   23.8575   99.877998
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12524   0.16476   2.35378   35.1198   0.16272   12.8665   98.081581
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89347   0.05653   0.80755   35.7128   0.06111   6.76478   98.284546
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63922   0.07078   1.01114   36.2542   0.08393   9.95551   97.709717
 49  1    5.93000   0.07000   500.000   30.0000   34.0708   0.00482   6.11779   -0.1878   2.68268   34.2231   -0.1522   31.5979   101.72980
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36771   -0.1877   2.68159   34.2099   -0.1523   28.0947   101.39525
<-------------------------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   34.0407   0.00482   6.62260   -0.3026   4.32284   34.2881   -0.2473   51.3368   101.36127
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87548   -0.3455   4.93548   34.3089   -0.2833   78.3974   101.44299
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10303   -0.3430   4.90042   34.3133   -0.2822   58.5842   101.20409
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38089   -0.3509   5.01266   34.2842   -0.2880   68.3253   101.28810
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67697   -0.2970   4.24246   34.1884   -0.2416   44.5770   101.13020
 56  1    7.71000   0.07000   1200.00   30.0000   33.9088   0.00542   7.95890   -0.2489   3.55569   34.1100   -0.2012   37.1136   101.15150
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25081   -0.2108   3.01155   34.0322   -0.1691   35.1064   101.29214
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18290   0.16710   2.38707   33.9711   0.13643   25.1717   100.86349
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33547   0.39453   5.63615   33.8545   0.32171   66.7763   100.85397
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45686   0.25314   3.61626   34.0604   0.21214   35.2259   100.53654
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64897   0.06103   0.87179   34.2576   0.05228   7.89216   100.37762
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.78011   -0.1601   2.28725   34.5427   -0.1418   29.4339   100.53482
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18761   -0.1476   2.10879   33.3724   -0.1049   21.7779   102.83166
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42424   -0.1042   1.48920   33.3373   -0.0740   15.3674   102.56417
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67501   -0.1550   2.21444   33.3599   -0.1104   20.3772   102.28691
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92265   -0.1426   2.03780   33.3396   -0.1016   21.0937   102.32420
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15598   -0.1260   1.79971   33.3266   -0.0899   18.6526   102.25217
 68  1    8.26000   0.07000   1000.00   30.0000   33.1976   0.00482   8.44310   -0.1831   2.61577   33.3281   -0.1305   27.0917   102.24853
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77253   -0.1825   2.60754   33.2579   -0.1290   26.7678   102.29980
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11310   -0.1631   2.32995   33.1670   -0.1139   23.6513   102.37057
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44140   -0.1214   1.73428   33.0701   -0.0839   17.4134   102.43591
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.75006   -0.0901   1.28662   32.9950   -0.0617   12.8122   102.48412
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0475   -0.0275   0.39308   32.9068   -0.0187   3.44876   102.38981
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3123   -0.0123   0.17508   32.8735   -0.0083   1.53294   102.40793
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5574   -0.0874   1.24899   32.9151   -0.0596   9.89062   102.25493
 76  1    10.6100   0.07000   1800.00   30.0000   32.8194   0.01144   10.8417   -0.2317   3.31048   32.9780   -0.1586   13.8581   100.17241
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6674   -0.1374   1.96322   30.3304   -0.0595   6.17907   102.64011
 78  1    12.9200   0.07000   700.000   30.0000   30.2624   0.00903   13.1276   -0.2076   2.96557   30.3528   -0.0903   9.99894   102.77667
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5353   -0.3653   5.21789   30.4383   -0.1608   26.6991   105.17026
 80  1    13.6100   0.07000   1100.00   30.0000   30.3419   0.00542   13.8314   -0.2214   3.16327   30.4403   -0.0983   18.1419   105.39886
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4746   -0.0046   0.06546   30.7090   -0.0022   0.39766   104.96650
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1403  -0.00027   0.00387   30.9756  -0.00013   0.02428   104.66154
 83  1    12.9700   0.07000   1500.00   30.0000   31.2416   0.00662   12.8372   0.13278   1.89686   31.1735   0.06813   10.2849   103.76658
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3835   0.23654   3.37919   31.4750   0.12856   26.6855   104.14928
 85  1    12.2400   0.07000   1700.00   30.0000   31.8673   0.00602   12.1414   0.09860   1.40863   31.8109   0.05646   9.37595   103.38997
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.87702   0.01298   0.18544   31.6068   0.00700   1.65963   105.26373
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2519   -0.0019   0.02688   31.6558   -0.0010   0.24297   104.70090
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5978   0.01224   0.17489   31.7064   0.00676   1.86972   104.58225
 89  1    10.9600   0.07000   1100.00   30.0000   31.7601   0.00422   10.9667   -0.0067   0.09515   31.7639   -0.0037   0.88230   104.24601
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4110   -0.0610   0.87205   31.7999   -0.0344   8.15064   104.17857
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6403   -0.0503   0.71873   31.7927   -0.0284   5.88511   103.97720
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8451   -0.0651   0.92955   31.8138   -0.0368   8.73929   104.12914
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8516   0.09835   1.40499   30.1503   0.04169   7.69109   106.44690
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0897   0.03026   0.43225   30.1713   0.01286   2.37190   106.10846
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3540   -0.0240   0.34241   30.1757   -0.0102   1.69352   105.49316
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5931   -0.0331   0.47268   30.1717   -0.0141   2.59783   105.78499
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8027   -0.0327   0.46734   30.1764   -0.0140   2.57461   105.69035
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0663   -0.0863   1.23306   30.1812   -0.0368   7.64134   106.01980
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3074   -0.0774   1.10524   30.1690   -0.0330   6.84795   105.98264
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.77003   30.1610   -0.0528   10.9499   105.97719
<-------------------------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   30.0721   0.00482   14.9006   -0.1506   2.15134   30.1360   -0.0639   13.2600   105.98727
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1418   -0.1318   1.88311   30.1196   -0.0559   11.5988   105.97315
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3034   -0.0834   1.19077   30.1245   -0.0355   7.36420   105.93149
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3628   -0.0028   0.03966   30.1595   -0.0012   0.22065   105.47349
105  1    15.3200   0.07000   1700.00   30.0000   30.2895   0.00542   15.2831   0.03693   0.52753   30.2733   0.01624   2.99725   105.33553
106  1    15.1700   0.07000   1800.00   30.0000   30.4798   0.00602   15.0809   0.08910   1.27281   30.4394   0.04047   6.72086   104.77582
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6941   -0.3041   4.34363   27.8142   -0.0853   14.1648   106.23488
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3160   -0.1660   2.37152   27.7041   -0.0457   7.58551   107.00331
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4408   -0.2008   2.86833   27.7376   -0.0556   9.23184   106.62508
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5495   -0.1795   2.56429   27.7602   -0.0500   8.30004   106.39105
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6228   -0.1828   2.61132   27.8001   -0.0513   8.52016   106.25127
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5740   -0.0540   0.77160   27.8376   -0.0153   3.63643   108.81560
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5504   -0.0904   1.29111   27.9157   -0.0260   7.19858   109.36863
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4085   -0.1585   2.26408   28.0393   -0.0466   12.8959   109.20445
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1553   -0.1253   1.78991   28.1690   -0.0378   10.4519   109.01318
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7958   -0.0558   0.79692   28.3238   -0.0173   5.75676   109.28072
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2961   0.07388   1.05542   28.5091   0.02383   7.91554   108.96273
118  1    19.0100   0.07000   1500.00   30.0000   28.7906   0.00301   18.7335   0.27654   3.95056   28.6977   0.09291   30.8551   108.60488
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1903   0.35972   5.13892   28.9280   0.12638   34.9752   107.85892
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6091   0.45090   6.44147   29.1796   0.16632   30.6869   106.16543
121  1    17.4500   0.07000   1800.00   30.0000   29.6373   0.00482   17.0696   0.38039   5.43412   29.4893   0.14806   30.7320   106.36891
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6863   0.12374   1.76777   29.4128   0.04629   15.3718   108.81483
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0818   0.14824   2.11773   29.5367   0.05732   15.8641   107.24858

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 123 DATA:
      CHI^2 (WEIGHTED)=  17.5477
      MAXIMUM DELTA-PRESSURE= 0.451


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -95.3      -5.4      -2.1
    Kp   :     -95.3     100.0       6.7       4.9
    Gamm0:      -5.4       6.7     100.0      94.9
    q    :      -2.1       4.9      94.9     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00167  -0.00059  -0.00031  -0.00021
    Kp   :  -0.00059   0.00023   0.00014   0.00018
    Gamm0:  -0.00031   0.00014   0.01947   0.03227
    q    :  -0.00021   0.00018   0.03227   0.05941

*****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 09:36
 
   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:  16.32(4)          :Bulk modulus: units are GPa
      Kp:  5.256(15)         :dK/dP: dimensionless
     Kpp: -0.4120            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :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)?y
           REFINE Kp     (Y/N)?y
     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      1        16.31545         -0.00007          0.04081          -0.00
 Kp      1         5.25607          0.00002          0.01515           0.00
 Kpp     0        -0.41204  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16672          0.00000          0.13953           0.00
 q       1         1.47444         -0.00001          0.24371          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.54 (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      1        16.31545         -0.00007          0.04081          -0.00
 Kp      1         5.25607          0.00002          0.01515           0.00
 Kpp     0        -0.41204  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16672          0.00000          0.13953           0.00
 q       1         1.47444         -0.00001          0.24371          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.54 (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   1.16987   0.02013       INF   39.2320   0.03545   12.2638   372740.28
  2  1    2.01000   0.00000   300.000   0.00000   37.9078   0.00181   2.02428   -0.0143       INF   37.9284   -0.0206   11.3872   635116.06
  3  1    3.35000   0.03000   300.000   0.00000   36.2139   0.00295   3.36737   -0.0174   0.57894   36.2333   -0.0193   6.55035   1102.4285
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07973   0.03027   1.00896   34.5199   0.02592   9.35710   1098.3743
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19080   0.06920   1.73004   32.9064   0.04597   17.7542   619.15851
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50631   0.04369       INF   32.7174   0.02812   10.6131   59299.602
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.36729   -0.0073       INF   31.6523   -0.0039   1.67457   52923.820
  8  1    11.0200   0.02000   300.000   0.00000   30.7944   0.00157   11.0654   -0.0454   2.26941   30.8158   -0.0213   13.6166   2432.2915
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1098   -0.0498   1.66108   29.9254   -0.0202   9.56684   1078.5127
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8532   0.00685   0.04566   29.2376   0.00247   0.80361   44.301895
 11  1    16.7500   0.02000   300.000   0.00000   28.6554   0.00253   16.5588   0.19118   9.55925   28.5934   0.06199   24.5068   2173.7898
 12  1    17.6800   0.03000   300.000   0.00000   28.3078   0.00277   17.6582   0.02181   0.72695   28.3011   0.00669   2.41467   1018.7106
 13  1    19.4100   0.00000   300.000   0.00000   27.7658   0.00211   19.5122   -0.1022       INF   27.7944   -0.0286   13.5485   17466.885
 14  1    21.3900   0.03000   300.000   0.00000   27.2653   0.00307   21.3904  -0.00040   0.01322   27.2654  -0.00010   0.03291   956.82288
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6155   0.38451       INF   26.8696   0.09199   31.1726   6692.0518
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0948   -0.0748   2.49475   26.4102   -0.0163   7.95999   1011.2742
 17  1    26.4700   0.00000   300.000   0.00000   26.0784   0.00211   26.5885   -0.1185       INF   26.1028   -0.0244   11.5577   9440.5205
 18  1    2.43000   0.07000   500.000   30.0000   38.1538   0.00361   2.34773   0.08227   1.17529   38.0309   0.12289   34.0118   96.296089
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57282   0.08718   1.24541   38.0555   0.13144   31.1791   96.062531
 20  1    2.83000   0.07000   700.000   30.0000   38.2580   0.00422   2.77399   0.05601   0.80010   38.1720   0.08608   20.4205   95.867447
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93858   0.03142   0.44885   38.3391   0.04966   10.3070   95.615570
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92850   0.03150   0.44998   38.7611   0.05342   9.85571   95.022034
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94457   0.00543   0.07751   39.2177   0.00990   1.82644   94.487198
 24  1    2.92000   0.07000   1100.00   30.0000   39.7816   0.00723   2.90668   0.01332   0.19034   39.7550   0.02663   3.68454   93.747742
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88531   0.00469   0.06703   40.3494   0.01034   1.32098   93.037788
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06921   -0.0392   0.56019   35.0080   -0.0363   5.47873   100.25091
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32784   -0.0478   0.68343   34.9956   -0.0443   8.17427   100.21665
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47745   -0.0774   1.10641   35.1056   -0.0730   15.1599   100.03819
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57359   -0.0936   1.33702   35.2574   -0.0906   21.4811   99.827072
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60984   -0.0698   0.99774   35.4342   -0.0698   16.5637   99.501579
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58332   -0.0233   0.33309   35.6591   -0.0243   5.04777   99.050438
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51967   0.02033   0.29044   35.9377   0.02232   4.63366   98.596436
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46353   0.02647   0.37819   36.2659   0.03074   5.67145   98.096046
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39722   0.04278   0.61115   36.6148   0.05279   8.76562   97.565041
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31542   0.12458   1.77970   36.9221   0.16346   22.6193   96.946999
 36  1    8.34000   0.07000   500.000   30.0000   32.4647   0.00723   8.40331   -0.0633   0.90445   32.5041   -0.0393   5.44394   103.11584
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34433   -0.0443   0.63328   32.6738   -0.0284   3.92948   102.64015
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31919   -0.0192   0.27418   32.8230   -0.0126   2.09797   102.67982
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25787   0.03213   0.45903   32.9837   0.02183   4.02731   102.49202
 40  1    8.25000   0.07000   900.000   30.0000   33.2000   0.00482   8.20801   0.04199   0.59983   33.1705   0.02949   6.12146   102.29848
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16169   0.00831   0.11875   33.3933   0.00605   1.11627   101.86646
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94642   0.15358   2.19405   33.6181   0.11734   19.4854   101.28184
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77703   0.20297   2.89957   33.8921   0.16310   20.8335   100.47771
 44  1    7.77000   0.07000   1300.00   30.0000   34.3719   0.00422   7.63355   0.13645   1.94934   34.2558   0.11615   27.5522   100.70072
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37292   0.15708   2.24404   34.6715   0.14368   23.8581   99.878479
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12524   0.16476   2.35378   35.1198   0.16272   12.8665   98.081154
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89347   0.05653   0.80755   35.7128   0.06111   6.76478   98.284462
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63922   0.07078   1.01111   36.2542   0.08393   9.95505   97.708984
 49  1    5.93000   0.07000   500.000   30.0000   34.0708   0.00482   6.11778   -0.1878   2.68254   34.2231   -0.1522   31.5947   101.72987
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36770   -0.1877   2.68145   34.2099   -0.1523   28.0940   101.39456
<-------------------------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   34.0407   0.00482   6.62259   -0.3026   4.32271   34.2880   -0.2473   51.3352   101.36196
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87548   -0.3455   4.93537   34.3089   -0.2833   78.3963   101.44372
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10302   -0.3430   4.90033   34.3133   -0.2822   58.5850   101.20403
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38088   -0.3509   5.01259   34.2842   -0.2880   68.3253   101.28810
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67697   -0.2970   4.24239   34.1884   -0.2416   44.5763   101.13068
 56  1    7.71000   0.07000   1200.00   30.0000   33.9088   0.00542   7.95889   -0.2489   3.55564   34.1100   -0.2011   37.1122   101.15143
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25080   -0.2108   3.01151   34.0322   -0.1691   35.1064   101.29225
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18290   0.16710   2.38709   33.9711   0.13643   25.1717   100.86360
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33547   0.39453   5.63615   33.8545   0.32171   66.7771   100.85409
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45686   0.25314   3.61625   34.0605   0.21213   35.2253   100.53518
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64898   0.06102   0.87178   34.2576   0.05228   7.89158   100.37776
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.78011   -0.1601   2.28729   34.5427   -0.1418   29.4346   100.53472
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18760   -0.1476   2.10864   33.3724   -0.1049   21.7755   102.83166
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42423   -0.1042   1.48907   33.3373   -0.0740   15.3666   102.56424
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67500   -0.1550   2.21432   33.3599   -0.1104   20.3751   102.28699
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92264   -0.1426   2.03772   33.3396   -0.1016   21.0930   102.32482
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15597   -0.1260   1.79962   33.3266   -0.0899   18.6518   102.25230
 68  1    8.26000   0.07000   1000.00   30.0000   33.1976   0.00482   8.44310   -0.1831   2.61568   33.3281   -0.1305   27.0909   102.24991
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77252   -0.1825   2.60747   33.2579   -0.1290   26.7670   102.30106
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11309   -0.1631   2.32991   33.1670   -0.1139   23.6513   102.37071
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44140   -0.1214   1.73426   33.0701   -0.0839   17.4126   102.43466
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.75006   -0.0901   1.28660   32.9950   -0.0617   12.8122   102.48564
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0475   -0.0275   0.39308   32.9068   -0.0187   3.44876   102.38997
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3123   -0.0123   0.17509   32.8735   -0.0083   1.53294   102.40778
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5574   -0.0874   1.24901   32.9151   -0.0596   9.89126   102.25475
 76  1    10.6100   0.07000   1800.00   30.0000   32.8194   0.01144   10.8417   -0.2317   3.31052   32.9780   -0.1586   13.8585   100.17076
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6674   -0.1374   1.96307   30.3304   -0.0595   6.17907   102.64056
 78  1    12.9200   0.07000   700.000   30.0000   30.2624   0.00903   13.1276   -0.2076   2.96549   30.3528   -0.0903    9.9994   102.77667
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5352   -0.3652   5.21784   30.4383   -0.1608   26.6988   105.17107
 80  1    13.6100   0.07000   1100.00   30.0000   30.3419   0.00542   13.8314   -0.2214   3.16326   30.4403   -0.0983   18.1415   105.39772
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4746   -0.0046   0.06546   30.7090   -0.0022   0.39802   104.96650
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1403  -0.00027   0.00390   30.9756  -0.00014   0.02569   104.66318
 83  1    12.9700   0.07000   1500.00   30.0000   31.2416   0.00662   12.8372   0.13278   1.89683   31.1735   0.06813   10.2849   103.76658
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3835   0.23654   3.37915   31.4750   0.12856   26.6851   104.14983
 85  1    12.2400   0.07000   1700.00   30.0000   31.8673   0.00602   12.1414   0.09860   1.40859   31.8109   0.05646   9.37500   103.38814
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.87701   0.01299   0.18559   31.6068   0.00700   1.66053   105.26389
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2519   -0.0019   0.02676   31.6558   -0.0010   0.24071   104.70106
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5978   0.01225   0.17496   31.7064   0.00676   1.87025   104.58212
 89  1    10.9600   0.07000   1100.00   30.0000   31.7601   0.00422   10.9667   -0.0067   0.09509   31.7639   -0.0037   0.88230   104.24710
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4110   -0.0610   0.87204   31.7999   -0.0344   8.15019   104.17857
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6403   -0.0503   0.71873   31.7927   -0.0284   5.88511   103.97736
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8451   -0.0651   0.92955   31.8138   -0.0368   8.73929   104.12930
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8516   0.09836   1.40510   30.1503   0.04169   7.69250   106.44690
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0897   0.03026   0.43236   30.1713   0.01286   2.37225   106.10989
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3540   -0.0240   0.34231   30.1757   -0.0102   1.69257   105.49287
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5931   -0.0331   0.47263   30.1717   -0.0141   2.59748   105.78526
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8027   -0.0327   0.46731   30.1764   -0.0139   2.57355   105.69035
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0663   -0.0863   1.23303   30.1812   -0.0368   7.64134   106.02005
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3074   -0.0774   1.10524   30.1690   -0.0330   6.84834   105.98264
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.77006   30.1610   -0.0528   10.9507   105.97695
<-------------------------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   30.0721   0.00482   14.9006   -0.1506   2.15135   30.1360   -0.0639   13.2604   105.98869
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1418   -0.1318   1.88317   30.1196   -0.0559   11.5992   105.97340
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3034   -0.0834   1.19084   30.1245   -0.0355   7.36460   105.93198
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3628   -0.0028   0.03974   30.1595   -0.0012   0.22135   105.47322
105  1    15.3200   0.07000   1700.00   30.0000   30.2895   0.00542   15.2831   0.03692   0.52742   30.2733   0.01624   2.99690   105.33694
106  1    15.1700   0.07000   1800.00   30.0000   30.4798   0.00602   15.0809   0.08909   1.27269   30.4394   0.04047   6.71959   104.77582
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6941   -0.3041   4.34374   27.8142   -0.0853   14.1648   106.23307
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3160   -0.1660   2.37157   27.7042   -0.0457   7.58583   107.00619
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4408   -0.2008   2.86841   27.7376   -0.0556   9.23184   106.62414
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5495   -0.1795   2.56438   27.7602   -0.0500   8.30036   106.39011
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6228   -0.1828   2.61141   27.8001   -0.0513   8.52111   106.24941
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5740   -0.0540   0.77174   27.8376   -0.0153   3.63643   108.81628
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5504   -0.0904   1.29119   27.9157   -0.0260   7.19964   109.36749
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4085   -0.1585   2.26421   28.0393   -0.0466   12.8970   109.20736
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1553   -0.1253   1.79002   28.1690   -0.0378   10.4534   109.01608
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7958   -0.0558   0.79705   28.3238   -0.0173   5.75549   109.28115
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2961   0.07387   1.05528   28.5091   0.02383   7.91427   108.96523
118  1    19.0100   0.07000   1500.00   30.0000   28.7906   0.00301   18.7335   0.27653   3.95039   28.6977   0.09290   30.8532   108.60276
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1903   0.35971   5.13878   28.9280   0.12637   34.9736   107.86182
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6091   0.45089   6.44133   29.1796   0.16632   30.6862   106.16543
121  1    17.4500   0.07000   1800.00   30.0000   29.6373   0.00482   17.0696   0.38038   5.43395   29.4893   0.14805   30.7304   106.36839
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6863   0.12375   1.76785   29.4128   0.04629   15.3725   108.81503
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0818   0.14824   2.11767   29.5367   0.05732   15.8636   107.24899

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 123 DATA:
      CHI^2 (WEIGHTED)=  17.5442
      MAXIMUM DELTA-PRESSURE= 0.451


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -95.3      -5.4      -2.1
    Kp   :     -95.3     100.0       6.7       4.9
    Gamm0:      -5.4       6.7     100.0      94.9
    q    :      -2.1       4.9      94.9     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00167  -0.00059  -0.00031  -0.00021
    Kp   :  -0.00059   0.00023   0.00014   0.00018
    Gamm0:  -0.00031   0.00014   0.01947   0.03226
    q    :  -0.00021   0.00018   0.03226   0.05940

*****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-eosfit7c/rbbr/weighted_legacy_na_precise_theta/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 09:36
 
   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:  16.32(4)          :Bulk modulus: units are GPa
      Kp:  5.256(15)         :dK/dP: dimensionless
     Kpp: -0.4120            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :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-eosfit7c/rbbr/weighted_legacy_na_precise_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>