***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time: 16-OCT-2026 10:33                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbi/weighted_precise_theta/run.mcr

***** Running macro

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


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


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


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



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

  THE 121 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    0.54000   0.00000   300.000   0.00000   49.3096   0.00259
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542

       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):51.11
          VALUE OF K0    (    10.000):13.68
          VALUE OF Kp    (     4.000):4.96
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6800           :Bulk modulus: same units as pressure data
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :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    (    51.110):51.11
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):117.98
    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):2.22
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.43

*****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:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6800           :Bulk modulus: same units as pressure data
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

*************************************************Exiting from INPUT ***************************************************


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbi/weighted_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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

      Do you want to save this EoS to file (Y/N) <Y>?y


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbi/weighted_precise_theta/initial.eos


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


EOSFIT-7.6>list

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

  THE 121 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    0.54000   0.00000   300.000   0.00000   49.3096   0.00259   0.53624   0.00376       INF   49.2983   0.01137   4.39140
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45552   0.00448   0.14944   46.8910   0.01022   3.61199
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64861   -0.0086   0.21535   44.5588   -0.0148   4.40131
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20127   -0.0513   0.85445   42.2961   -0.0668   21.3386
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07599   -0.0460   0.76648   40.1494   -0.0459   12.0968
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88832   -0.0583   0.97207   38.5281   -0.0473   16.3495
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0207   -0.0107   0.35505   36.9347   -0.0070   1.84906
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8602   -0.0202   0.33600   35.8168   -0.0114   3.79307
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4934   -0.0034   0.05606   34.9366   -0.0017   0.49997
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8711   -0.0111   0.37136   34.2792   -0.0051   1.72969
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9797   -0.0097   0.16111   33.3725   -0.0039   1.13576
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6492   0.06080   0.75996   32.7041   0.02230   6.98702
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1858   0.00419       INF   32.1825   0.00143   0.40846
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4854   0.00456   0.15195   31.4439   0.00139   0.44341
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3108   0.02915   0.97173   30.9037   0.00818   2.47044
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1053   -0.0553   2.76432   30.4409   -0.0144   3.86504
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39985   0.03015   0.43074   45.7031   0.06035   9.11067
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60691   0.05309   0.75840   45.6547   0.10636   16.0561
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79340   0.03660   0.52280   45.7267   0.07412   9.46708
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93883   0.03117   0.44528   45.8617   0.06438   8.22407
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.91120   0.04880   0.69721   46.3216   0.10733   12.7309
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96816   -0.0182   0.25939   46.8132   -0.0422   3.68799
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.90012   0.01988   0.28407   47.3911   0.05009   3.46600
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84549   0.04451   0.63591   48.0194   0.12223   8.11900
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05788   -0.0279   0.39832   41.6825   -0.0339   4.33423
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30692   -0.0269   0.38460   41.6185   -0.0326   4.16369
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43623   -0.0362   0.51763   41.7135   -0.0445   6.71279
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53770   -0.0577   0.82423   41.8604   -0.0722   10.8970
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58446   -0.0445   0.63508   42.0368   -0.0571   7.89748
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55329   0.00671   0.09584   42.2713   0.00893   1.05921
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49514   0.04486   0.64091   42.5696   0.06238   6.90540
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42944   0.06056   0.86517   42.9247   0.08843   10.4889
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37422   0.06578   0.93978   43.2987   0.10106   11.1875
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26400   0.17600   2.51426   43.6136   0.28542   27.8798
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24764   0.09236   1.31946   38.4218   0.07469   5.90582
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17561   0.12439   1.77699   38.6099   0.10346   10.1061
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19845   0.10155   1.45067   38.7698   0.08630   10.2360
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18322   0.10678   1.52542   38.9425   0.09303   12.8727
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.13225   0.11775   1.68219   39.1467   0.10564   15.9467
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06322   0.10678   1.52536   39.3941   0.09906   14.9539
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98839   0.11161   1.59440   39.6414   0.10719   17.7985
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.85042   0.12958   1.85112   39.9474   0.12994   17.9803
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.55044   0.21956   3.13663   40.3615   0.23432   29.9303
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.29029   0.23971   3.42439   40.8346   0.27315   30.2386
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.11387   0.17613   2.51619   41.3407   0.21387   23.6757
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.90181   0.04819   0.68841   42.0146   0.06332   5.00724
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62720   0.08280   1.18284   42.6131   0.11818   10.9023
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01170   -0.0817   1.16722   40.6540   -0.0871   11.1243
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26941   -0.0894   1.27725   40.5955   -0.0948   12.1056
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50929   -0.1893   2.70418   40.6550   -0.2013   25.7067
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.76155   -0.2315   3.30781   40.6397   -0.2455   29.1245
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.02223   -0.2622   3.74621   40.6029   -0.2769   35.3633
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24366   -0.2137   3.05232   40.5235   -0.2245   28.6809
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.54059   -0.1606   2.29417   40.3604   -0.1663   21.2375
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.86234   -0.1523   2.17623   40.2207   -0.1553   21.4965
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.19115   -0.1512   2.15935   40.0828   -0.1518   22.9123
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.43007   -0.0801   1.14388   39.9668   -0.0797   13.2422
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63985   0.09015   1.28786   39.7832   0.08881   14.7472
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.78366   -0.0737   1.05227   39.9966   -0.0740   11.1688
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.84134   -0.1313   1.87622   40.1962   -0.1351   20.3992
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.92059   -0.3006   4.29419   40.4989   -0.3186   37.7864
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.40108   -0.0811   1.15823   39.4653   -0.0745   15.4577
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61831   -0.0983   1.40447   39.4589   -0.0903   16.6652
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.85094   -0.0709   1.01340   39.3973   -0.0649   11.9714
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08836   -0.0584   0.83376   39.3452   -0.0532   8.82833
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.38002   -0.1200   1.71456   39.3116   -0.1087   18.0475
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67590   -0.0859   1.22715   39.1876   -0.0769   12.7614
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02753   -0.0775   1.10757   39.0387   -0.0682   11.3241
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35920   -0.0392   0.56001   38.8834   -0.0339   5.12169
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.66296   -0.0030   0.04232   38.7562   -0.0025   0.38179
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94924   0.07076   1.01088   38.6139   0.05968   6.19351
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2340   0.06596   0.94231   38.5401   0.05518   7.63566
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4712   -0.0012   0.01646   38.5583  -0.00097   0.13355
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6329   -0.0229   0.32655   38.6019   -0.0193   2.13133
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7425   -0.2125   3.03590   35.6349   -0.1169   9.24438
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1171   -0.1971   2.81585   35.6230   -0.1086   9.01614
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4183   -0.2483   3.54703   35.6898   -0.1381   17.6429
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7609   -0.1509   2.15515   35.6508   -0.0840   11.6232
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5187   -0.0487   0.69501   35.9432   -0.0284   3.36586
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2453   -0.1053   1.50449   36.2517   -0.0640   8.17875
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0179   -0.0479   0.68400   36.4731   -0.0301   3.12526
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5623   0.05770   0.82422   36.8202   0.03828   5.29666
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2875   -0.0475   0.67921   37.2066   -0.0331   3.23616
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0303   -0.1403   2.00441   37.2668   -0.0963   19.9987
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3962   -0.1462   2.08837   37.2779   -0.1008   18.6008
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7343   -0.1243   1.77597   37.2898   -0.0862   13.0150
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.1020   -0.1420   2.02799   37.3091   -0.0989   14.9338
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5622   -0.2122   3.03083   37.3006   -0.1477   20.4318
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8130   -0.2230   3.18539   37.2648   -0.1546   19.7464
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0174   -0.2374   3.39105   37.2641   -0.1647   19.5341
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6874   0.26256   3.75086   35.4056   0.14247   18.1984
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9605   0.15951   2.27874   35.4129   0.08642   10.2501
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1811   0.14887   2.12672   35.3989   0.08057   10.2920
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4865   0.07346   1.04945   35.3742   0.03956   4.69247
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7458   0.02420   0.34578   35.3605   0.01300   1.54199
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9661   0.01390   0.19858   35.3467   0.00747   0.82644
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2225   0.00751   0.10726   35.3116   0.00402   0.41689
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5267   -0.0567   0.81057   35.2820   -0.0302   2.78329
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.8010   -0.0510   0.72828   35.2312   -0.0270   2.79745
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0619   -0.0519   0.74132   35.1912   -0.0273   2.83427
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2874   -0.0674   0.96332   35.1777   -0.0355   3.46308
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3643   -0.0043   0.06138   35.2011   -0.0023   0.25211
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3412   -0.0212   0.30260   35.3210   -0.0114   1.11449
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0948   0.07516   1.07366   35.5040   0.04173   3.84959
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.5010   -0.1110   1.58550   32.4171   -0.0390   5.89219
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1247   0.02530   0.36144   32.3157   0.00877   1.82036
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2922   -0.0522   0.74517   32.3456   -0.0181   3.34811
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3583   0.01172   0.16744   32.3619   0.00410   0.75662
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4632   -0.0232   0.33185   32.3994   -0.0082   1.69447
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5075   0.01254   0.17918   32.4338   0.00444   0.81855
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4839   -0.0239   0.34166   32.5185   -0.0086   1.77919
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4397   -0.1897   2.70939   32.6592   -0.0691   12.7569
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2255   -0.1955   2.79279   32.8068   -0.0729   10.9995
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8778   -0.1378   1.96789   32.9849   -0.0528   9.74520
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4148   -0.0448   0.64060   33.1998   -0.0178   3.28265
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7882   0.22179   3.16846   33.4179   0.09167   13.8379
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2390   0.31102   4.44311   33.6862   0.13414   22.2751
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6834   0.37658   5.37965   33.9792   0.16998   28.2257
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1543   0.29566   4.22374   34.3418   0.14039   15.5418
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5730   0.23695   3.38503   34.4694   0.11270   15.5954
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9816   0.24844   3.54913   34.4873   0.11958   22.0629

EOSFIT-7.6>fit
     121 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22000           :Gruneisen parameter at Tref,Pref
       q:  1.43000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?n
           REFINE K0     (Y/N)?n
           REFINE Kp     (Y/N)?n
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y
           REFINE q      (Y/N)?y

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?y

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P), sigma(T), sigma(V),

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid





   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21407         -0.00593          0.06132          -0.10
 q       1         1.42932         -0.00068          0.09012          -0.01
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.23 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21406         -0.00001          0.06127          -0.00
 q       1         1.42930         -0.00001          0.09030          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.23 (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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21406         -0.00001          0.06127          -0.00
 q       1         1.42930         -0.00001          0.09030          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.23 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 121 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    0.54000   0.00000   300.000   0.00000   49.3096   0.00259   0.53624   0.00376       INF   49.2983   0.01137   4.39140   1364994.5
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45552   0.00448   0.14944   46.8910   0.01022   3.61199   1109.2050
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64861   -0.0086   0.21535   44.5588   -0.0148   4.40131   623.50476
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20127   -0.0513   0.85445   42.2961   -0.0668   21.3386   277.32776
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07599   -0.0460   0.76648   40.1494   -0.0459   12.0968   276.65811
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88832   -0.0583   0.97207   38.5281   -0.0473   16.3495   276.79340
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0207   -0.0107   0.35505   36.9347   -0.0070   1.84906   1071.6176
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8602   -0.0202   0.33600   35.8168   -0.0114   3.79307   275.61288
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4934   -0.0034   0.05606   34.9366   -0.0017   0.49997   274.34082
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8711   -0.0111   0.37136   34.2792   -0.0051   1.72969   1061.9960
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9797   -0.0097   0.16111   33.3725   -0.0039   1.13576   272.27762
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6492   0.06080   0.75996   32.7041   0.02230   6.98702   154.42473
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1858   0.00419       INF   32.1825   0.00143   0.40846   9447.5225
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4854   0.00456   0.15195   31.4439   0.00139   0.44341   993.83698
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3108   0.02915   0.97173   30.9037   0.00818   2.47044   961.97491
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1053   -0.0553   2.76432   30.4409   -0.0144   3.86504   1653.4390
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39879   0.03121   0.44591   45.7010   0.06247   9.43027   114.91800
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60532   0.05468   0.78121   45.6515   0.10954   16.5358   114.79848
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79127   0.03873   0.55326   45.7224   0.07841   10.0153   114.63224
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93616   0.03384   0.48347   45.8562   0.06989   8.92719   114.47083
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90796   0.05204   0.74344   46.3145   0.11439   13.5675   113.96019
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96436   -0.0144   0.20515   46.8043   -0.0333   2.91418   113.49170
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89573   0.02427   0.34674   47.3801   0.06110   4.22719   112.75210
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84050   0.04950   0.70718   48.0058   0.13580   9.02001   112.14529
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05690   -0.0269   0.38422   41.6813   -0.0327   4.18123   118.67319
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30544   -0.0254   0.36342   41.6167   -0.0308   3.93321   118.56442
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43425   -0.0342   0.48928   41.7110   -0.0420   6.34424   118.55210
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53521   -0.0552   0.78865   41.8573   -0.0691   10.4248   118.37603
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58145   -0.0415   0.59219   42.0329   -0.0532   7.36169   118.08346
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54977   0.01023   0.14619   42.2666   0.01362   1.61529   117.63106
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49108   0.04892   0.69886   42.5639   0.06799   7.52660   117.22794
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42484   0.06516   0.93083   42.9180   0.09509   11.2789   116.95334
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36907   0.07093   1.01325   43.2909   0.10889   12.0540   116.54007
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25829   0.18171   2.59579   43.6045   0.29446   28.7629   115.98285
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24671   0.09329   1.33268   38.4211   0.07544   5.96525   119.20637
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17421   0.12579   1.79699   38.6087   0.10461   10.2182   120.09358
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19658   0.10343   1.47750   38.7682   0.08789   10.4247   120.57103
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18086   0.10914   1.55916   38.9404   0.09507   13.1556   120.71931
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12940   0.12060   1.72292   39.1441   0.10817   16.3291   120.63425
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05988   0.11012   1.57318   39.3911   0.10214   15.4192   120.38519
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98454   0.11546   1.64938   39.6377   0.11085   18.4067   120.25146
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84606   0.13394   1.91340   39.9431   0.13425   18.5779   119.70459
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54554   0.22446   3.20657   40.3564   0.23943   30.5837   119.12937
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28485   0.24515   3.50208   40.8285   0.27921   30.9092   118.46795
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10788   0.18212   2.60165   41.3336   0.22100   24.4653   118.09913
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89527   0.05473   0.78189   42.0060   0.07187   5.68291   117.03970
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62007   0.08993   1.28468   42.6031   0.12825   11.8317   116.85872
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01074   -0.0807   1.15341   40.6530   -0.0861   10.9922   119.64364
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26796   -0.0880   1.25651   40.5939   -0.0932   11.9078   119.52431
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50735   -0.1874   2.67649   40.6529   -0.1992   25.4387   119.45599
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.75912   -0.2291   3.27315   40.6370   -0.2429   28.8127   119.30827
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01932   -0.2593   3.70462   40.5998   -0.2737   34.9618   119.44470
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24026   -0.2103   3.00376   40.5199   -0.2209   28.2166   119.43401
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53671   -0.1567   2.23872   40.3564   -0.1622   20.7176   119.50119
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85798   -0.1480   2.11396   40.2162   -0.1508   20.8736   119.71502
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18632   -0.1463   2.09028   40.0779   -0.1469   22.1717   119.93899
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42475   -0.0748   1.06791   39.9615   -0.0744   12.3560   120.07636
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63405   0.09595   1.37074   39.7775   0.09448   15.6885   120.08427
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77736   -0.0674   0.96234   39.9902   -0.0676   10.2088   119.92211
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83454   -0.1245   1.77908   40.1891   -0.1281   19.3316   119.79140
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91329   -0.2933   4.18985   40.4910   -0.3106   36.8439   119.32210
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39966   -0.0797   1.13794   39.4640   -0.0732   15.1853   121.12174
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61641   -0.0964   1.37735   39.4571   -0.0886   16.3394   120.91635
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84856   -0.0686   0.97945   39.3951   -0.0627   11.5681   120.87064
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08551   -0.0555   0.79298   39.3426   -0.0506   8.39568   120.73338
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37669   -0.1167   1.66701   39.3086   -0.1056   17.5433   120.78010
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67210   -0.0821   1.17284   39.1842   -0.0734   12.1932   120.83353
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02326   -0.0733   1.04658   39.0349   -0.0644   10.6964   120.94102
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35446   -0.0345   0.49234   38.8792   -0.0298   4.50092   120.88377
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65776   0.00224   0.03203   38.7518   0.00191   0.28851   120.95438
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94357   0.07643   1.09190   38.6091   0.06443   6.68720   120.02177
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2279   0.07210   1.03000   38.5350   0.06029   8.34247   120.90059
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4645   0.00546   0.07796   38.5528   0.00456   0.63133   120.92533
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6258   -0.0158   0.22530   38.5959   -0.0133   1.46959   120.29945
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7416   -0.2116   3.02356   35.6344   -0.1164   9.20607   118.27514
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1154   -0.1954   2.79089   35.6220   -0.1076   8.93506   118.63460
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4157   -0.2457   3.50933   35.6884   -0.1366   17.4539   122.53441
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7573   -0.1473   2.10469   35.6488   -0.0820   11.3498   122.90202
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5142   -0.0442   0.63129   35.9406   -0.0258   3.05683   121.87154
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2404   -0.1004   1.43390   36.2487   -0.0610   7.79284   122.18745
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0125   -0.0425   0.60654   36.4697   -0.0267   2.77014   120.87706
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5564   0.06362   0.90892   36.8163   0.04219   5.83878   122.14570
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2811   -0.0411   0.58735   37.2021   -0.0286   2.79759   120.35006
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0294   -0.1394   1.99157   37.2662   -0.0957   19.8688   123.52432
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3944   -0.1444   2.06247   37.2766   -0.0996   18.3678   122.94899
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7316   -0.1216   1.73690   37.2879   -0.0843   12.7271   122.31479
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0983   -0.1383   1.97571   37.3066   -0.0964   14.5456   122.23937
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5576   -0.2076   2.96542   37.2974   -0.1444   19.9847   121.98426
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8079   -0.2179   3.11345   37.2613   -0.1511   19.2947   121.71603
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0119   -0.2319   3.31252   37.2602   -0.1608   19.0758   121.40635
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6866   0.26342   3.76320   35.4052   0.14293   18.2574   123.08595
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9592   0.16082   2.29736   35.4122   0.08712   10.3329   122.35677
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1794   0.15062   2.15165   35.3979   0.08150   10.4104   122.71050
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4844   0.07565   1.08068   35.3731   0.04074   4.83183   122.13014
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7432   0.02683   0.38331   35.3590   0.01442   1.70985   122.07191
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9630   0.01697   0.24245   35.3451   0.00911   1.00802   121.49355
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2190   0.01102   0.15745   35.3097   0.00589   0.61167   120.88882
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5228   -0.0528   0.75411   35.2799   -0.0281   2.58868   119.59345
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7966   -0.0466   0.66553   35.2289   -0.0246   2.55556   120.83427
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0571   -0.0471   0.67229   35.1886   -0.0248   2.56941   120.81557
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2822   -0.0622   0.88798   35.1749   -0.0327   3.19145   120.17847
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3586   0.00143   0.02041   35.1981   0.00076   0.08361   121.41239
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3350   -0.0150   0.21424   35.3177   -0.0081   0.78957   120.24915
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0882   0.08182   1.16888   35.5003   0.04541   4.18954   119.74986
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4990   -0.1090   1.55651   32.4164   -0.0383   5.78393   123.90801
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1239   0.02610   0.37280   32.3154   0.00905   1.87896   127.17476
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2910   -0.0510   0.72801   32.3452   -0.0177   3.27069   126.04426
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3567   0.01334   0.19052   32.3613   0.00466   0.85937   125.86386
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4612   -0.0212   0.30283   32.3987   -0.0075   1.54719   126.54198
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5050   0.01499   0.21420   32.4330   0.00530   0.97832   125.66044
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4810   -0.0210   0.30065   32.5175   -0.0075   1.56461   126.36364
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4364   -0.1864   2.66230   32.6580   -0.0679   12.5338   125.55135
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2218   -0.1918   2.73952   32.8054   -0.0715   10.7882   123.85714
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8736   -0.1336   1.90833   32.9833   -0.0512   9.44889   125.42532
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4102   -0.0402   0.57460   33.1980   -0.0160   2.94482   125.32632
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7831   0.22688   3.24108   33.4158   0.09375   14.1523   123.90186
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2334   0.31657   4.52243   33.6838   0.13651   22.6685   124.48546
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6774   0.38260   5.46578   33.9765   0.17266   28.6716   124.36337
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1478   0.30218   4.31679   34.3387   0.14344   15.8796   121.24995
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5722   0.23780   3.39708   34.4690   0.11310   15.6509   123.86336
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9772   0.25277   3.61105   34.4852   0.12164   22.4430   124.64828

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 121 DATA:
      CHI^2 (WEIGHTED)=   2.2311
      MAXIMUM DELTA-PRESSURE= 0.383


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      95.8
    q    :      95.8     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00375   0.00530
    q    :   0.00530   0.00815

*****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
     121 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21(6)           :Gruneisen parameter at Tref,Pref
       q:  1.43(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?n
           REFINE K0     (Y/N)?n
           REFINE Kp     (Y/N)?n
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y
           REFINE q      (Y/N)?y

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?y

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P), sigma(T), sigma(V),

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid





   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21408          0.00001          0.06127           0.00
 q       1         1.42932          0.00002          0.09030           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.23 (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        51.11000  [NOT REFINED]
 K0      0        13.68000  [NOT REFINED]
 Kp      0         4.96000  [NOT REFINED]
 Kpp     0        -0.42182  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21408          0.00001          0.06127           0.00
 q       1         1.42932          0.00002          0.09030           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.23 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 121 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    0.54000   0.00000   300.000   0.00000   49.3096   0.00259   0.53624   0.00376       INF   49.2983   0.01137   4.39140   1364994.5
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45552   0.00448   0.14944   46.8910   0.01022   3.61199   1109.2050
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64861   -0.0086   0.21535   44.5588   -0.0148   4.40131   623.50476
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20127   -0.0513   0.85445   42.2961   -0.0668   21.3386   277.32776
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07599   -0.0460   0.76648   40.1494   -0.0459   12.0968   276.65811
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88832   -0.0583   0.97207   38.5281   -0.0473   16.3495   276.79340
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0207   -0.0107   0.35505   36.9347   -0.0070   1.84906   1071.6176
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8602   -0.0202   0.33600   35.8168   -0.0114   3.79307   275.61288
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4934   -0.0034   0.05606   34.9366   -0.0017   0.49997   274.34082
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8711   -0.0111   0.37136   34.2792   -0.0051   1.72969   1061.9960
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9797   -0.0097   0.16111   33.3725   -0.0039   1.13576   272.27762
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6492   0.06080   0.75996   32.7041   0.02230   6.98702   154.42473
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1858   0.00419       INF   32.1825   0.00143   0.40846   9447.5225
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4854   0.00456   0.15195   31.4439   0.00139   0.44341   993.83698
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3108   0.02915   0.97173   30.9037   0.00818   2.47044   961.97491
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1053   -0.0553   2.76432   30.4409   -0.0144   3.86504   1653.4390
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39879   0.03121   0.44589   45.7010   0.06247   9.43027   114.91839
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60532   0.05468   0.78118   45.6515   0.10953   16.5347   114.79848
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79127   0.03873   0.55322   45.7224   0.07840   10.0138   114.63226
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93616   0.03384   0.48341   45.8562   0.06987   8.92476   114.47114
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90796   0.05204   0.74337   46.3145   0.11437   13.5657   113.96095
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96437   -0.0144   0.20523   46.8043   -0.0334   2.91585   113.49170
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89574   0.02426   0.34663   47.3801   0.06108   4.22587   112.75210
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84051   0.04949   0.70706   48.0058   0.13577   9.01823   112.14494
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05690   -0.0269   0.38423   41.6813   -0.0327   4.18171   118.67319
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30544   -0.0254   0.36343   41.6167   -0.0308   3.93370   118.56433
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43425   -0.0343   0.48931   41.7110   -0.0420   6.34424   118.55131
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53521   -0.0552   0.78868   41.8573   -0.0691   10.4254   118.37603
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58146   -0.0415   0.59222   42.0329   -0.0532   7.36275   118.08195
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54977   0.01023   0.14615   42.2666   0.01361   1.61483   117.63106
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49108   0.04892   0.69881   42.5640   0.06798   7.52575   117.22794
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42485   0.06515   0.93077   42.9180   0.09509   11.2785   116.95334
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36908   0.07092   1.01318   43.2909   0.10889   12.0540   116.54093
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25830   0.18170   2.59570   43.6045   0.29446   28.7621   115.98215
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24671   0.09329   1.33268   38.4211   0.07544   5.96525   119.20637
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17421   0.12579   1.79699   38.6087   0.10461   10.2182   120.09358
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19658   0.10343   1.47750   38.7682   0.08789   10.4242   120.57130
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18086   0.10914   1.55915   38.9404   0.09507   13.1556   120.71931
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12940   0.12060   1.72291   39.1442   0.10816   16.3279   120.63425
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05988   0.11012   1.57317   39.3911   0.10213   15.4181   120.38519
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98454   0.11546   1.64937   39.6377   0.11084   18.4054   120.25137
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84606   0.13394   1.91338   39.9431   0.13425   18.5779   119.70470
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54554   0.22446   3.20653   40.3564   0.23943   30.5837   119.12937
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28486   0.24514   3.50202   40.8285   0.27921   30.9092   118.46635
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10789   0.18211   2.60160   41.3336   0.22099   24.4645   118.09973
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89527   0.05473   0.78182   42.0060   0.07187   5.68321   117.04059
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62008   0.08992   1.28458   42.6031   0.12825   11.8314   116.85950
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01074   -0.0807   1.15342   40.6530   -0.0861   10.9922   119.64364
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26796   -0.0880   1.25651   40.5939   -0.0932   11.9078   119.52351
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50736   -0.1874   2.67650   40.6529   -0.1992   25.4387   119.45667
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.75912   -0.2291   3.27317   40.6370   -0.2429   28.8132   119.30747
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01932   -0.2593   3.70464   40.5998   -0.2737   34.9618   119.44391
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24026   -0.2103   3.00378   40.5199   -0.2209   28.2176   119.43330
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53671   -0.1567   2.23874   40.3564   -0.1622   20.7180   119.50119
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85798   -0.1480   2.11398   40.2162   -0.1508   20.8736   119.71502
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18632   -0.1463   2.09030   40.0779   -0.1469   22.1694   119.93739
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42476   -0.0748   1.06795   39.9615   -0.0744   12.3560   120.07652
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63405   0.09595   1.37072   39.7775   0.09448   15.6885   120.08443
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77737   -0.0674   0.96238   39.9902   -0.0676   10.2094   119.92230
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83454   -0.1245   1.77912   40.1891   -0.1281   19.3310   119.79121
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91329   -0.2933   4.18989   40.4910   -0.3106   36.8439   119.32187
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39966   -0.0797   1.13794   39.4640   -0.0732   15.1861   121.12174
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61642   -0.0964   1.37736   39.4571   -0.0886   16.3401   120.91718
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84856   -0.0686   0.97946   39.3951   -0.0627   11.5681   120.86991
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08551   -0.0555   0.79299   39.3426   -0.0506   8.39505   120.73338
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37669   -0.1167   1.66702   39.3086   -0.1056   17.5433   120.77848
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67210   -0.0821   1.17284   39.1842   -0.0734   12.1932   120.83353
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02326   -0.0733   1.04659   39.0349   -0.0644   10.6976   120.94102
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35447   -0.0345   0.49235   38.8793   -0.0298   4.50149   120.88377
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65776   0.00224   0.03202   38.7518   0.00191   0.28851   120.95438
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94357   0.07643   1.09189   38.6091   0.06443   6.68720   120.02303
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2279   0.07210   1.02998   38.5350   0.06029   8.34247   120.90195
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4645   0.00546   0.07793   38.5528   0.00456   0.63133   120.92397
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6258   -0.0158   0.22533   38.5959   -0.0133   1.47002   120.29816
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7416   -0.2116   3.02356   35.6344   -0.1164   9.20607   118.27514
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1154   -0.1954   2.79087   35.6220   -0.1076   8.93506   118.63520
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4157   -0.2457   3.50932   35.6883   -0.1366   17.4534   122.53323
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7573   -0.1473   2.10468   35.6488   -0.0820   11.3498   122.90202
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5142   -0.0442   0.63126   35.9406   -0.0258   3.05683   121.87038
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2404   -0.1004   1.43389   36.2487   -0.0610   7.79284   122.18587
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0125   -0.0425   0.60651   36.4697   -0.0267   2.76974   120.87592
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5564   0.06363   0.90895   36.8163   0.04220   5.83984   122.14700
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2811   -0.0411   0.58733   37.2021   -0.0286   2.79797   120.34924
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0294   -0.1394   1.99157   37.2662   -0.0957   19.8688   123.52289
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3944   -0.1444   2.06246   37.2766   -0.0996   18.3678   122.94899
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7316   -0.1216   1.73690   37.2879   -0.0843   12.7265   122.31344
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0983   -0.1383   1.97570   37.3066   -0.0964   14.5456   122.23937
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5576   -0.2076   2.96541   37.2974   -0.1444   19.9841   121.98455
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8079   -0.2179   3.11343   37.2613   -0.1511   19.2947   121.71443
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0119   -0.2319   3.31252   37.2602   -0.1608   19.0758   121.40512
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6866   0.26342   3.76321   35.4052   0.14294   18.2578   123.08553
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9592   0.16082   2.29737   35.4122   0.08712   10.3333   122.35632
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1794   0.15062   2.15168   35.3979   0.08151   10.4114   122.71169
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4844   0.07565   1.08069   35.3731   0.04074   4.83228   122.13170
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7432   0.02683   0.38334   35.3590   0.01442   1.70985   122.07191
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9630   0.01697   0.24248   35.3451   0.00911   1.00845   121.49403
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2190   0.01102   0.15748   35.3097   0.00589   0.61167   120.88882
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5228   -0.0528   0.75408   35.2799   -0.0281   2.58868   119.59249
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7966   -0.0466   0.66549   35.2289   -0.0246   2.55516   120.83427
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0571   -0.0471   0.67223   35.1886   -0.0248   2.56981   120.81557
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2822   -0.0622   0.88794   35.1749   -0.0327   3.19070   120.17900
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3586   0.00143   0.02046   35.1981   0.00076   0.08404   121.41083
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3350   -0.0150   0.21418   35.3177   -0.0081   0.78920   120.24968
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0882   0.08182   1.16892   35.5003   0.04541   4.18954   119.74889
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4990   -0.1090   1.55645   32.4164   -0.0383   5.78393   123.90801
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1239   0.02610   0.37280   32.3154   0.00905   1.87896   127.17476
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2910   -0.0510   0.72798   32.3452   -0.0177   3.27069   126.04426
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3567   0.01334   0.19054   32.3613   0.00466   0.85937   125.86386
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4612   -0.0212   0.30281   32.3987   -0.0075   1.54640   126.54198
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5050   0.01500   0.21422   32.4330   0.00531   0.97903   125.65723
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4810   -0.0210   0.30060   32.5175   -0.0075   1.56461   126.36282
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4364   -0.1864   2.66225   32.6579   -0.0679   12.5331   125.55135
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2218   -0.1918   2.73947   32.8054   -0.0715   10.7887   123.85714
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8736   -0.1336   1.90828   32.9833   -0.0512   9.44819   125.42532
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4102   -0.0402   0.57455   33.1979   -0.0160   2.94341   125.32632
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7831   0.22688   3.24116   33.4158   0.09375   14.1529   123.90093
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2334   0.31658   4.52251   33.6838   0.13651   22.6678   124.48546
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6774   0.38261   5.46583   33.9765   0.17266   28.6716   124.36094
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1478   0.30218   4.31685   34.3387   0.14344   15.8796   121.24689
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5722   0.23780   3.39710   34.4690   0.11310   15.6503   123.86336
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9772   0.25278   3.61109   34.4852   0.12164   22.4437   124.64666

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 121 DATA:
      CHI^2 (WEIGHTED)=   2.2311
      MAXIMUM DELTA-PRESSURE= 0.383


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      95.8
    q    :      95.8     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00375   0.00530
    q    :   0.00530   0.00815

*****WARNING:     P    T  has some esds=0: This may make weights and LS results invalid


 UPDATE EOS PARAMETERS (Y/N)?y
                                       FURTHER CALCULATIONS (Y/N)?n

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbi/weighted_precise_theta/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 10:33
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6800           :Bulk modulus: units are GPa
      Kp:  4.96000           :dK/dP: dimensionless
     Kpp: -0.4218            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21(6)           :Gruneisen parameter at Tref,Pref
       q:  1.43(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>