***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/unweighted_printed_theta/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/unweighted_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 123 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361

       Esds available for all data points for:  V
      Esds available for some data points for:  P, T

EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters


INPUT EOS>pr

     Available equations of state are:
     1=Murnaghan, 2=Birch-Murnaghan, 3=Vinet, 4=Natural Strain, 5=Tait, 6=APL, 7=Kumar,

     Input choice (0 for none, space for no change):2

INPUT ORDER OF EOS (2,3,4):3


INPUT EOS PARAMETERS, <CR> FOR NO CHANGE:
          VALUE OF V0    (     1.000):41.74
          VALUE OF K0    (    10.000):16.28
          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):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):2.18
    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:  145.000           :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:  145.000           :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:  145.000           :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/unweighted_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:  16.2800           :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:  145.000           :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/unweighted_printed_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/unweighted_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 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   1.16815   0.02185       INF   39.2289   0.03849   13.3169
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02212   -0.0121       INF   37.9253   -0.0175   9.66638
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36550   -0.0155   0.51669   36.2312   -0.0172   5.84321
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07953   0.03047   1.01563   34.5198   0.02606   9.40804
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19408   0.06592   1.64812   32.9087   0.04372   16.8821
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51021   0.03978       INF   32.7200   0.02555   9.64421
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37543   -0.0154       INF   31.6567   -0.0083   3.54161
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0781   -0.0581   2.90337   30.8217   -0.0272   17.3820
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1286   -0.0686   2.28825   29.9329   -0.0277   13.1467
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8777   -0.0177   0.11813   29.2465   -0.0064   2.07484
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5894   0.16059   8.02965   28.6035   0.05192   20.5289
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6929   -0.0129   0.42845   28.3118   -0.0039   1.41699
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5541   -0.1441       INF   27.8060   -0.0401   19.0459
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4399   -0.0499   1.66372   27.2780   -0.0127   4.12982
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6702   0.32981       INF   26.8829   0.07867   26.6596
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1604   -0.1404   4.67974   26.4244   -0.0305   14.8860
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6608   -0.1908       INF   26.1176   -0.0391   18.5581
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34660   0.08340   1.19137   38.0292   0.12472   34.5164
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57222   0.08778   1.25401   38.0544   0.13255   31.4442
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77400   0.05600   0.79994   38.1718   0.08625   20.4603
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93935   0.03065   0.43784   38.3402   0.04857   10.0813
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93076   0.02924   0.41778   38.7647   0.04980   9.18918
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94858   0.00142   0.02025   39.2250   0.00260   0.48001
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.91314   0.00686   0.09796   39.7679   0.01381   1.91037
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89471   -0.0047   0.06729   40.3703   -0.0105   1.33901
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06749   -0.0375   0.53564   35.0065   -0.0347   5.23456
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32565   -0.0457   0.65216   34.9936   -0.0423   7.79771
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47479   -0.0748   1.06844   35.1031   -0.0705   14.6365
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57053   -0.0905   1.29334   35.2545   -0.0876   20.7824
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60654   -0.0665   0.95052   35.4310   -0.0666   15.7882
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.57999   -0.0200   0.28558   35.6557   -0.0209   4.33197
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51662   0.02338   0.33400   35.9343   0.02571   5.33599
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46104   0.02896   0.41365   36.2629   0.03370   6.21762
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39564   0.04436   0.63378   36.6127   0.05491   9.11781
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31519   0.12481   1.78300   36.9211   0.16444   22.7555
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40576   -0.0658   0.93941   32.5056   -0.0408   5.64400
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34509   -0.0451   0.64414   32.6743   -0.0288   3.99123
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31847   -0.0185   0.26379   32.8226   -0.0121   2.01689
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25573   0.03427   0.48956   32.9823   0.02325   4.29054
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20461   0.04539   0.64838   33.1682   0.03185   6.61000
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.15720   0.01280   0.18291   33.3901   0.00932   1.71945
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94101   0.15899   2.27126   33.6140   0.12144   20.1657
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77100   0.20900   2.98574   33.8872   0.16798   21.4567
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.62716   0.14284   2.04054   34.2503   0.12166   28.8607
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.36670   0.16330   2.33293   34.6656   0.14956   24.8355
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.11964   0.17036   2.43365   35.1139   0.16858   13.3304
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.88900   0.06100   0.87139   35.7078   0.06615   7.32263
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63657   0.07343   1.04895   36.2508   0.08744   10.3709
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11690   -0.1869   2.67007   34.2222   -0.1514   31.4157
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36612   -0.1861   2.65892   34.2085   -0.1508   27.8308
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62027   -0.3003   4.28954   34.2860   -0.2453   50.9068
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87242   -0.3424   4.89167   34.3063   -0.2806   77.6657
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.09921   -0.3392   4.84591   34.3102   -0.2790   57.9199
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.37633   -0.3463   4.94759   34.2805   -0.2843   67.4339
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67163   -0.2916   4.16612   34.1841   -0.2373   43.7781
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95275   -0.2428   3.46787   34.1051   -0.1962   36.2049
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24384   -0.2038   2.91195   34.0267   -0.1636   33.9574
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.17546   0.17454   2.49349   33.9650   0.14260   26.3105
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.32742   0.40258   5.75108   33.8477   0.32853   68.1928
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.44832   0.26168   3.73829   34.0531   0.21954   36.4560
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.63984   0.07016   1.00227   34.2498   0.06019   9.08591
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77058   -0.1506   2.15115   34.5345   -0.1336   27.7370
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18807   -0.1481   2.11528   33.3726   -0.1051   21.8143
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42373   -0.1037   1.48184   33.3369   -0.0736   15.2724
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67353   -0.1535   2.19329   33.3587   -0.1093   20.1605
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92020   -0.1402   2.00291   33.3378   -0.0998   20.7121
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15255   -0.1225   1.75066   33.3241   -0.0873   18.1292
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.43871   -0.1787   2.55300   33.3250   -0.1273   26.4234
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.76715   -0.1772   2.53072   33.2541   -0.1251   25.9657
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.10672   -0.1567   2.23890   33.1626   -0.1094   22.7161
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.43397   -0.1140   1.62810   33.0650   -0.0787   16.3405
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74154   -0.0815   1.16487   32.9892   -0.0559   11.5976
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0379   -0.0179   0.25557   32.9003   -0.0122   2.24240
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3015   -0.0015   0.02159   32.8663   -0.0010   0.18863
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5456   -0.0756   1.07967   32.9071   -0.0515   8.54898
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8287   -0.2187   3.12450   32.9692   -0.1497   13.0840
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6798   -0.1498   2.14024   30.3357   -0.0648   6.72105
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1363   -0.2163   3.08980   30.3564   -0.0939   10.3955
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5401   -0.3701   5.28735   30.4401   -0.1626   26.9971
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8322   -0.2222   3.17466   30.4404   -0.0985   18.1725
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4704  -0.00037   0.00534   30.7071  -0.00017   0.03167
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1336   0.00642   0.09176   30.9723   0.00315   0.58207
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8284   0.14164   2.02342   31.1691   0.07258   10.9572
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3726   0.24738   3.53403   31.4693   0.13432   27.8803
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1290   0.11100   1.58572   31.8038   0.06352   10.5475
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88239   0.00761   0.10872   31.6097   0.00409   0.97008
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2542   -0.0042   0.05973   31.6571   -0.0023   0.54024
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5970   0.01302   0.18601   31.7060   0.00717   1.98532
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9629   -0.0029   0.04114   31.7618   -0.0016   0.38369
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4044   -0.0544   0.77696   31.7962   -0.0306   7.25431
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6322   -0.0422   0.60324   31.7882   -0.0238   4.93335
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8355   -0.0555   0.79335   31.8084   -0.0314   7.45203
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8646   0.08545   1.22069   30.1559   0.03613   6.66701
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.1008   0.01920   0.27422   30.1760   0.00814   1.50127
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3632   -0.0332   0.47498   30.1796   -0.0141   2.34185
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.6005   -0.0405   0.57854   30.1749   -0.0172   3.17180
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8082   -0.0382   0.54568   30.1787   -0.0163   2.99866
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0700   -0.0900   1.28520   30.1827   -0.0383   7.94934
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3092   -0.0792   1.13076   30.1697   -0.0337   6.99205
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.76997   30.1609   -0.0526   10.9277
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8988   -0.1488   2.12596   30.1352   -0.0630   13.0775
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1381   -0.1281   1.83041   30.1179   -0.0542   11.2524
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.2976   -0.0776   1.10884   30.1220   -0.0330   6.84557
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3549   0.00514   0.07342   30.1561   0.00220   0.40681
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2729   0.04715   0.67353   30.2689   0.02071   3.82073
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0684   0.10165   1.45209   30.4338   0.04611   7.65614
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7234   -0.3334   4.76314   27.8222   -0.0933   15.4884
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3542   -0.2042   2.91759   27.7145   -0.0560   9.30531
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4761   -0.2361   3.37222   27.7471   -0.0652   10.8215
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5818   -0.2118   3.02522   27.7691   -0.0588   9.76329
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6519   -0.2119   3.02740   27.8081   -0.0593   9.84912
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5996   -0.0796   1.13711   27.8448   -0.0225   5.34221
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5725   -0.1125   1.60779   27.9220   -0.0323   8.93791
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4269   -0.1769   2.52732   28.0446   -0.0519   14.3539
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1697   -0.1397   1.99555   28.1732   -0.0420   11.6216
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8060   -0.0660   0.94215   28.3269   -0.0204   6.78800
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3019   0.06815   0.97354   28.5110   0.02193   7.28462
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7348   0.27518   3.93107   28.6984   0.09223   30.6303
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1876   0.36243   5.17753   28.9274   0.12703   35.1573
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6026   0.45744   6.53482   29.1775   0.16838   31.0663
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0596   0.39037   5.57671   29.4857   0.15164   31.4759
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.7046   0.10536   1.50518   29.4198   0.03931   13.0547
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0824   0.14760   2.10863   29.5370   0.05696   15.7633

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:  145.000           :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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        15.82288         -0.45712          0.17980          -2.54
 Kp      1         5.40309          0.12309          0.06233           1.97
 Kpp     0        -0.45887  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21494          0.03494          0.06343           0.55
 q       1         1.39733         -0.12267          0.11034          -1.11
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        15.82327          0.00039          0.16825           0.00
 Kp      1         5.40644          0.00335          0.06133           0.05
 Kpp     0        -0.45966  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21526          0.00032          0.05833           0.01
 q       1         1.40168          0.00435          0.09878           0.04
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        15.82327         -0.00000          0.16815          -0.00
 Kp      1         5.40644          0.00000          0.06133           0.00
 Kpp     0        -0.45967  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21527          0.00001          0.05833           0.00
 q       1         1.40171          0.00003          0.09881           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************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        15.82327         -0.00000          0.16815          -0.00
 Kp      1         5.40644          0.00000          0.06133           0.00
 Kpp     0        -0.45967  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21527          0.00001          0.05833           0.00
 q       1         1.40171          0.00003          0.09881           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 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   1.13968   0.05032       INF   39.1772   0.09023   31.2157   1.0000000
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   1.97701   0.03299       INF   37.8597   0.04815   26.6533   1.0000000
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.29921   0.05079   1.69314   36.1570   0.05695   19.3007   1.0000000
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   4.99276   0.11724   3.90787   34.4451   0.10069   36.3487   1.0000000
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.08950   0.17050   4.26259   32.8392   0.11320   43.7151   1.0000000
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.40355   0.14645       INF   32.6514   0.09415   35.5334   1.0000000
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.25900   0.10100       INF   31.5940   0.05437   23.1516   1.0000000
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   10.9560   0.06395   3.19767   30.7646   0.02991   19.1008   1.0000000
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.0034   0.05655   1.88506   29.8825   0.02275   10.7921   1.0000000
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.7525   0.10754   0.71696   29.2016   0.03850   12.5354   1.0000000
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.4661   0.28386   14.1928   28.5642   0.09130   36.0951   1.0000000
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.5719   0.10814   3.60451   28.2750   0.03287   11.8654   1.0000000
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.4385   -0.0285       INF   27.7737   -0.0079   3.74276   1.0000000
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.3317   0.05829   1.94308   27.2506   0.01471   4.78996   1.0000000
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.5677   0.43228       INF   26.8592   0.10237   34.6908   1.0000000
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0716   -0.0516   1.71973   26.4050   -0.0111   5.42807   1.0000000
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.5815   -0.1115       INF   26.1011   -0.0227   10.7550   1.0000000
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.31781   0.11219   1.60272   37.9839   0.16999   47.0449   1.0000000
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.55044   0.10956   1.56508   38.0194   0.16759   39.7559   1.0000000
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.75958   0.07042   1.00599   38.1482   0.10989   26.0672   1.0000000
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93272   0.03728   0.53264   38.3289   0.05988   12.4298   1.0000000
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93411   0.02589   0.36981   38.7698   0.04471   8.24957   1.0000000
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.96120   -0.0112   0.15996   39.2485   -0.0209   3.84713   1.0000000
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.93527   -0.0153   0.21815   39.8129   -0.0312   4.32221   1.0000000
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.92558   -0.0356   0.50834   40.4404   -0.0806   10.2969   1.0000000
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.00339   0.02661   0.38019   34.9470   0.02475   3.73675   1.0000000
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.27020   0.00980   0.14005   34.9422   0.00912   1.68285   1.0000000
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.42900   -0.0290   0.41434   35.0601   -0.0275   5.70814   1.0000000
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.53479   -0.0548   0.78271   35.2202   -0.0533   12.6508   1.0000000
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.58119   -0.0412   0.58839   35.4059   -0.0415   9.83469   1.0000000
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.56534   -0.0053   0.07622   35.6404   -0.0056   1.16316   1.0000000
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51269   0.02731   0.39018   35.9298   0.03025   6.27903   1.0000000
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46748   0.02252   0.32176   36.2702   0.02643   4.87612   1.0000000
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.41217   0.02783   0.39760   36.6329   0.03475   5.77069   1.0000000
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.34154   0.09846   1.40658   36.9546   0.13092   18.1171   1.0000000
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.31719   0.02281   0.32587   32.4506   0.01416   1.95893   1.0000000
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.26846   0.03154   0.45057   32.6252   0.02020   2.79455   1.0000000
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.25351   0.04649   0.66414   32.7798   0.03062   5.08403   1.0000000
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.20250   0.08750   1.24997   32.9461   0.05948   10.9748   1.0000000
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.16291   0.08709   1.24419   33.1388   0.06125   12.7133   1.0000000
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.12683   0.04317   0.61667   33.3679   0.03151   5.81292   1.0000000
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.92255   0.17745   2.53499   33.5995   0.13597   22.5792   1.0000000
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.76400   0.21600   3.08568   33.8810   0.17425   22.2578   1.0000000
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63126   0.13874   1.98197   34.2533   0.11869   28.1557   1.0000000
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.38209   0.14791   2.11305   34.6790   0.13617   22.6121   1.0000000
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.14591   0.14409   2.05843   35.1391   0.14345   11.3429   1.0000000
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.92566   0.02434   0.34777   35.7473   0.02658   2.94299   1.0000000
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.68319   0.02681   0.38304   36.3060   0.03218   3.81651   1.0000000
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.04330   -0.1133   1.61857   34.1629   -0.0921   19.1126   1.0000000
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.30187   -0.1219   1.74093   34.1567   -0.0991   18.2890   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.56537   -0.2454   3.50533   34.2419   -0.2012   41.7583   1.0000000
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.82694   -0.2969   4.24207   34.2700   -0.2443   67.6118   1.0000000
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.06335   -0.3033   4.33356   34.2816   -0.2505   52.0003   1.0000000
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.34981   -0.3198   4.56865   34.2597   -0.2635   62.5156   1.0000000
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.65441   -0.2744   3.92015   34.1709   -0.2241   41.3534   1.0000000
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.94498   -0.2350   3.35681   34.0996   -0.1907   35.1816   1.0000000
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24553   -0.2055   2.93613   34.0287   -0.1656   34.3731   1.0000000
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18782   0.16218   2.31690   33.9746   0.13303   24.5453   1.0000000
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.34956   0.38044   5.43485   33.8645   0.31173   64.7057   1.0000000
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.48021   0.22979   3.28270   34.0790   0.19363   32.1537   1.0000000
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.68124   0.02876   0.41084   34.2852   0.02479   3.74193   1.0000000
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.82151   -0.2015   2.87877   34.5806   -0.1797   37.3084   1.0000000
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.10657   -0.0666   0.95098   33.3149   -0.0473   9.82791   1.0000000
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.35221   -0.0322   0.46013   33.2862   -0.0229   4.75163   1.0000000
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.61196   -0.0920   1.31365   33.3150   -0.0656   12.1016   1.0000000
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.86863   -0.0886   1.26621   33.3012   -0.0632   13.1242   1.0000000
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.11108   -0.0811   1.15831   33.2947   -0.0579   12.0236   1.0000000
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.40714   -0.1471   2.10199   33.3027   -0.1051   21.8087   1.0000000
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.74539   -0.1554   2.21981   33.2390   -0.1100   22.8317   1.0000000
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.09484   -0.1448   2.06920   33.1545   -0.1014   21.0454   1.0000000
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.43212   -0.1121   1.60172   33.0639   -0.0776   16.1149   1.0000000
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74987   -0.0899   1.28382   32.9950   -0.0617   12.8122   1.0000000
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0565   -0.0365   0.52128   32.9130   -0.0248   4.58403   1.0000000
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3305   -0.0305   0.43539   32.8859   -0.0207   3.82179   1.0000000
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5849   -0.1149   1.64213   32.9341   -0.0785   13.0388   1.0000000
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8785   -0.2685   3.83594   33.0038   -0.1843   16.1082   1.0000000
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.5792   -0.0492   0.70220   30.2921   -0.0212   2.19865   1.0000000
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.0597   -0.1397   1.99603   30.3230   -0.0605   6.69847   1.0000000
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.4878   -0.3178   4.54039   30.4168   -0.1393   23.1341   1.0000000
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8042   -0.1942   2.77373   30.4279   -0.0859   15.8495   1.0000000
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4657   0.00428   0.06120   30.7049   0.00201   0.37092   1.0000000
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1403  -0.00028   0.00396   30.9756  -0.00014   0.02569   1.0000000
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8463   0.12372   1.76740   31.1783   0.06340   9.57107   1.0000000
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.4015   0.21854   3.12196   31.4849   0.11873   24.6438   1.0000000
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1687   0.07129   1.01847   31.8265   0.04084   6.78198   1.0000000
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.78760   0.10240   1.46285   31.5588   0.05501   13.0485   1.0000000
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.1819   0.06809   0.97276   31.6178   0.03701   8.78046   1.0000000
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5473   0.06269   0.89553   31.6787   0.03454   9.55869   1.0000000
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9357   0.02430   0.34718   31.7466   0.01356   3.21700   1.0000000
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.3995   -0.0495   0.70774   31.7935   -0.0279   6.61000   1.0000000
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6386   -0.0486   0.69361   31.7917   -0.0274   5.67765   1.0000000
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8530   -0.0730   1.04329   31.8184   -0.0413   9.80800   1.0000000
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.7637   0.18626   2.66086   30.1135   0.07854   14.4904   1.0000000
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0121   0.10794   1.54205   30.1385   0.04564   8.42166   1.0000000
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.2866   0.04336   0.61944   30.1472   0.01835   3.04656   1.0000000
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5361   0.02392   0.34165   30.1476   0.01013   1.86831   1.0000000
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.7560   0.01399   0.19990   30.1566   0.00594   1.09551   1.0000000
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0301   -0.0501   0.71502   30.1657   -0.0213   4.41314   1.0000000
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.2815   -0.0515   0.73615   30.1579   -0.0219   4.54339   1.0000000
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5787   -0.1087   1.55219   30.1544   -0.0461   9.56423   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8960   -0.1460   2.08620   30.1339   -0.0617   12.8091   1.0000000
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1477   -0.1377   1.96757   30.1219   -0.0582   12.0747   1.0000000
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3194   -0.0994   1.42053   30.1312   -0.0422   8.75540   1.0000000
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3886   -0.0286   0.40855   30.1705   -0.0123   2.26246   1.0000000
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.3181   0.00195   0.02779   30.2887   0.00085   0.15766   1.0000000
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.1245   0.04546   0.64940   30.4593   0.02061   3.42156   1.0000000
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6763   -0.2863   4.09023   27.8086   -0.0797   13.2267   1.0000000
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.2668   -0.1168   1.66901   27.6903   -0.0319   5.29054   1.0000000
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4020   -0.1620   2.31470   27.7264   -0.0445   7.38439   1.0000000
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5211   -0.1511   2.15871   27.7520   -0.0417   6.92672   1.0000000
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6045   -0.1645   2.34999   27.7946   -0.0458   7.60356   1.0000000
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5649   -0.0449   0.64095   27.8349   -0.0126   2.99529   1.0000000
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5506   -0.0906   1.29392   27.9156   -0.0259   7.15740   1.0000000
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4171   -0.1671   2.38724   28.0415   -0.0488   13.4945   1.0000000
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1715   -0.1415   2.02105   28.1736   -0.0423   11.7177   1.0000000
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8188   -0.0788   1.12520   28.3308   -0.0243   8.07199   1.0000000
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3250   0.04500   0.64291   28.5185   0.01443   4.79201   1.0000000
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7680   0.24203   3.45764   28.7098   0.08086   26.8536   1.0000000
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.2307   0.31928   4.56112   28.9428   0.11160   30.8852   1.0000000
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6555   0.40452   5.77886   29.1973   0.14856   27.4102   1.0000000
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.1224   0.32762   4.68033   29.5103   0.12705   26.3715   1.0000000
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6038   0.20624   2.94631   29.3825   0.07665   25.4556   1.0000000
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0821   0.14786   2.11223   29.5371   0.05691   15.7501   1.0000000

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 123 DATA:
      MAXIMUM DELTA-PRESSURE= 0.432


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -98.4     -45.2      -8.2
    Kp   :     -98.4     100.0      49.3      16.9
    Gamm0:     -45.2      49.3     100.0      86.7
    q    :      -8.2      16.9      86.7     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.02828  -0.01015  -0.00444  -0.00136
    Kp   :  -0.01015   0.00376   0.00176   0.00103
    Gamm0:  -0.00444   0.00176   0.00340   0.00499
    q    :  -0.00136   0.00103   0.00499   0.00976

 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:  15.82(17)         :Bulk modulus: units are GPa
      Kp:  5.41(6)           :dK/dP: dimensionless
     Kpp: -0.4597            :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:  2.22(6)           :Gruneisen parameter at Tref,Pref
       q:  1.40(10)          :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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        15.82327          0.00000          0.16816           0.00
 Kp      1         5.40644         -0.00000          0.06133          -0.00
 Kpp     0        -0.45967  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21527          0.00000          0.05833           0.00
 q       1         1.40171          0.00000          0.09881           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************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        15.82327          0.00000          0.16816           0.00
 Kp      1         5.40644         -0.00000          0.06133          -0.00
 Kpp     0        -0.45967  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       145.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21527          0.00000          0.05833           0.00
 q       1         1.40171          0.00000          0.09881           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 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   1.13968   0.05032       INF   39.1772   0.09024   31.2170   1.0000000
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   1.97701   0.03299       INF   37.8597   0.04815   26.6533   1.0000000
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.29921   0.05079   1.69314   36.1570   0.05695   19.3007   1.0000000
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   4.99276   0.11724   3.90787   34.4451   0.10069   36.3487   1.0000000
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.08950   0.17050   4.26257   32.8392   0.11320   43.7151   1.0000000
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.40355   0.14645       INF   32.6514   0.09415   35.5334   1.0000000
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.25900   0.10100       INF   31.5940   0.05437   23.1516   1.0000000
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   10.9560   0.06395   3.19772   30.7646   0.02991   19.1008   1.0000000
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.0034   0.05655   1.88503   29.8825   0.02275   10.7930   1.0000000
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.7525   0.10754   0.71697   29.2016   0.03850   12.5360   1.0000000
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.4661   0.28386   14.1929   28.5642   0.09130   36.0958   1.0000000
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.5719   0.10814   3.60457   28.2750   0.03287   11.8654   1.0000000
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.4385   -0.0285       INF   27.7738   -0.0079   3.74366   1.0000000
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.3317   0.05829   1.94308   27.2507   0.01471   4.78934   1.0000000
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.5677   0.43228       INF   26.8592   0.10237   34.6915   1.0000000
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0716   -0.0516   1.71967   26.4050   -0.0111   5.42993   1.0000000
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.5815   -0.1115       INF   26.1011   -0.0227   10.7550   1.0000000
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.31781   0.11219   1.60272   37.9839   0.16999   47.0449   1.0000000
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.55044   0.10956   1.56507   38.0194   0.16759   39.7559   1.0000000
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.75958   0.07042   1.00599   38.1482   0.10989   26.0672   1.0000000
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93272   0.03728   0.53263   38.3289   0.05988   12.4290   1.0000000
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93411   0.02589   0.36980   38.7698   0.04471   8.24957   1.0000000
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.96120   -0.0112   0.15997   39.2485   -0.0209   3.84853   1.0000000
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.93527   -0.0153   0.21816   39.8129   -0.0312   4.32168   1.0000000
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.92558   -0.0356   0.50835   40.4404   -0.0806   10.2969   1.0000000
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.00339   0.02661   0.38018   34.9470   0.02475   3.73675   1.0000000
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.27020   0.00980   0.14005   34.9422   0.00912   1.68285   1.0000000
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.42900   -0.0290   0.41434   35.0601   -0.0275   5.70814   1.0000000
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.53479   -0.0548   0.78271   35.2202   -0.0533   12.6508   1.0000000
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.58119   -0.0412   0.58839   35.4059   -0.0415   9.83560   1.0000000
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.56534   -0.0053   0.07623   35.6404   -0.0056   1.16316   1.0000000
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51269   0.02731   0.39017   35.9298   0.03025   6.27982   1.0000000
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46748   0.02252   0.32176   36.2702   0.02642   4.87542   1.0000000
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.41217   0.02783   0.39759   36.6329   0.03475   5.77005   1.0000000
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.34154   0.09846   1.40657   36.9546   0.13092   18.1171   1.0000000
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.31719   0.02281   0.32586   32.4506   0.01416   1.95946   1.0000000
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.26846   0.03154   0.45057   32.6252   0.02020   2.79455   1.0000000
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.25351   0.04649   0.66414   32.7798   0.03062   5.08403   1.0000000
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.20250   0.08750   1.24998   32.9461   0.05948   10.9748   1.0000000
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.16291   0.08709   1.24419   33.1388   0.06125   12.7133   1.0000000
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.12683   0.04317   0.61667   33.3679   0.03151   5.81292   1.0000000
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.92255   0.17745   2.53500   33.5995   0.13597   22.5792   1.0000000
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.76400   0.21600   3.08567   33.8810   0.17425   22.2578   1.0000000
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63126   0.13874   1.98197   34.2533   0.11869   28.1557   1.0000000
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.38209   0.14791   2.11305   34.6790   0.13617   22.6121   1.0000000
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.14591   0.14409   2.05843   35.1391   0.14345   11.3429   1.0000000
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.92566   0.02434   0.34777   35.7473   0.02658   2.94299   1.0000000
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.68319   0.02681   0.38303   36.3060   0.03218   3.81696   1.0000000
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.04330   -0.1133   1.61858   34.1629   -0.0921   19.1126   1.0000000
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.30186   -0.1219   1.74093   34.1567   -0.0991   18.2890   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.56537   -0.2454   3.50533   34.2419   -0.2012   41.7583   1.0000000
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.82695   -0.2969   4.24207   34.2700   -0.2443   67.6118   1.0000000
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.06335   -0.3033   4.33356   34.2816   -0.2505   52.0003   1.0000000
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.34980   -0.3198   4.56864   34.2597   -0.2635   62.5156   1.0000000
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.65441   -0.2744   3.92015   34.1709   -0.2241   41.3541   1.0000000
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.94498   -0.2350   3.35681   34.0996   -0.1907   35.1816   1.0000000
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24553   -0.2055   2.93615   34.0287   -0.1656   34.3715   1.0000000
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18782   0.16218   2.31688   33.9746   0.13303   24.5453   1.0000000
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.34956   0.38044   5.43487   33.8645   0.31173   64.7057   1.0000000
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.48021   0.22979   3.28270   34.0790   0.19363   32.1537   1.0000000
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.68124   0.02876   0.41084   34.2852   0.02479   3.74193   1.0000000
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.82151   -0.2015   2.87877   34.5806   -0.1797   37.3084   1.0000000
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.10657   -0.0666   0.95099   33.3149   -0.0473   9.82791   1.0000000
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.35221   -0.0322   0.46012   33.2862   -0.0229   4.75242   1.0000000
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.61196   -0.0920   1.31365   33.3150   -0.0656   12.1023   1.0000000
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.86864   -0.0886   1.26622   33.3012   -0.0632   13.1234   1.0000000
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.11108   -0.0811   1.15831   33.2947   -0.0579   12.0236   1.0000000
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.40714   -0.1471   2.10199   33.3027   -0.1051   21.8087   1.0000000
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.74539   -0.1554   2.21983   33.2390   -0.1100   22.8317   1.0000000
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.09484   -0.1448   2.06917   33.1545   -0.1014   21.0462   1.0000000
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.43212   -0.1121   1.60171   33.0639   -0.0776   16.1149   1.0000000
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74987   -0.0899   1.28384   32.9950   -0.0617   12.8114   1.0000000
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0565   -0.0365   0.52126   32.9130   -0.0248   4.58403   1.0000000
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3305   -0.0305   0.43537   32.8859   -0.0207   3.82179   1.0000000
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5849   -0.1149   1.64212   32.9341   -0.0785   13.0388   1.0000000
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8785   -0.2685   3.83594   33.0038   -0.1843   16.1078   1.0000000
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.5792   -0.0492   0.70218   30.2921   -0.0212   2.19865   1.0000000
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.0597   -0.1397   1.99601   30.3230   -0.0605   6.69826   1.0000000
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.4878   -0.3178   4.54035   30.4168   -0.1393   23.1341   1.0000000
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8042   -0.1942   2.77371   30.4279   -0.0859   15.8495   1.0000000
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4657   0.00429   0.06123   30.7049   0.00201   0.37092   1.0000000
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1403  -0.00028   0.00394   30.9756  -0.00014   0.02534   1.0000000
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8463   0.12372   1.76743   31.1783   0.06340   9.57107   1.0000000
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.4015   0.21854   3.12199   31.4849   0.11873   24.6442   1.0000000
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1687   0.07129   1.01850   31.8265   0.04084   6.78230   1.0000000
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.78760   0.10240   1.46285   31.5588   0.05501   13.0490   1.0000000
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.1819   0.06809   0.97276   31.6178   0.03701   8.78046   1.0000000
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5473   0.06269   0.89555   31.6787   0.03454   9.55816   1.0000000
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9357   0.02430   0.34721   31.7466   0.01356   3.21700   1.0000000
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.3995   -0.0495   0.70774   31.7934   -0.0279   6.60955   1.0000000
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6386   -0.0486   0.69361   31.7917   -0.0274   5.67725   1.0000000
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8530   -0.0730   1.04329   31.8184   -0.0413   9.80754   1.0000000
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.7637   0.18626   2.66089   30.1135   0.07854   14.4908   1.0000000
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0121   0.10794   1.54205   30.1385   0.04565   8.42201   1.0000000
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.2866   0.04336   0.61945   30.1472   0.01834   3.04624   1.0000000
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5361   0.02392   0.34165   30.1476   0.01013   1.86831   1.0000000
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.7560   0.01399   0.19990   30.1566   0.00594   1.09551   1.0000000
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0300   -0.0500   0.71500   30.1657   -0.0213   4.41274   1.0000000
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.2815   -0.0515   0.73614   30.1579   -0.0219   4.54299   1.0000000
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5786   -0.1087   1.55215   30.1544   -0.0461   9.56463   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8960   -0.1460   2.08618   30.1339   -0.0617   12.8099   1.0000000
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1477   -0.1377   1.96757   30.1219   -0.0582   12.0754   1.0000000
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3194   -0.0994   1.42048   30.1312   -0.0422   8.75540   1.0000000
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3886   -0.0286   0.40853   30.1705   -0.0123   2.26210   1.0000000
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.3181   0.00195   0.02783   30.2887   0.00085   0.15766   1.0000000
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.1245   0.04546   0.64945   30.4593   0.02061   3.42187   1.0000000
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6763   -0.2863   4.09017   27.8086   -0.0797   13.2267   1.0000000
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.2668   -0.1168   1.66898   27.6903   -0.0319   5.29085   1.0000000
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4020   -0.1620   2.31468   27.7264   -0.0445   7.38439   1.0000000
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5211   -0.1511   2.15868   27.7520   -0.0417   6.92704   1.0000000
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6045   -0.1645   2.34999   27.7946   -0.0458   7.60293   1.0000000
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5649   -0.0449   0.64090   27.8349   -0.0126   2.99529   1.0000000
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5506   -0.0906   1.29386   27.9156   -0.0259   7.15688   1.0000000
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4171   -0.1671   2.38721   28.0415   -0.0488   13.4945   1.0000000
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1715   -0.1415   2.02100   28.1736   -0.0423   11.7172   1.0000000
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8188   -0.0788   1.12523   28.3308   -0.0243   8.07199   1.0000000
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3250   0.04500   0.64291   28.5185   0.01443   4.79328   1.0000000
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7680   0.24204   3.45767   28.7098   0.08086   26.8543   1.0000000
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.2307   0.31928   4.56115   28.9428   0.11160   30.8868   1.0000000
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6555   0.40452   5.77886   29.1973   0.14857   27.4109   1.0000000
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.1224   0.32763   4.68036   29.5103   0.12705   26.3715   1.0000000
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6038   0.20624   2.94631   29.3825   0.07665   25.4556   1.0000000
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0821   0.14786   2.11225   29.5371   0.05691   15.7490   1.0000000

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 123 DATA:
      MAXIMUM DELTA-PRESSURE= 0.432


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -98.4     -45.2      -8.2
    Kp   :     -98.4     100.0      49.3      16.9
    Gamm0:     -45.2      49.3     100.0      86.7
    q    :      -8.2      16.9      86.7     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.02828  -0.01015  -0.00444  -0.00136
    Kp   :  -0.01015   0.00376   0.00176   0.00103
    Gamm0:  -0.00444   0.00176   0.00340   0.00499
    q    :  -0.00136   0.00103   0.00499   0.00976

 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/unweighted_printed_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:  15.82(17)         :Bulk modulus: units are GPa
      Kp:  5.41(6)           :dK/dP: dimensionless
     Kpp: -0.4597            :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:  2.22(6)           :Gruneisen parameter at Tref,Pref
       q:  1.40(10)          :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/unweighted_printed_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>