***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/rbi/weighted_floor_0p005_precise_theta/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_precise_theta/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_precise_theta/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_precise_theta/input.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_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   0.00500   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   0.00500   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:  P, V
      Esds available for some data points for:  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):13.69
          VALUE OF Kp    (     4.000):4.95
 
 
  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:  13.6900           :Bulk modulus: same units as pressure data
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :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):2.21
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.42

*****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:  13.6900           :Bulk modulus: same units as pressure data
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :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:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :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:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :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:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :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:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :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:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :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/rbi/weighted_floor_0p005_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:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :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:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :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/rbi/weighted_floor_0p005_precise_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_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   0.00500   300.000   0.00000   49.3096   0.00259   0.53654   0.00346   0.69215   49.2992   0.01047   4.04227
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45596   0.00404   0.13457   46.8921   0.00921   3.25348
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64876   -0.0088   0.21912   44.5590   -0.0151   4.47710
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20044   -0.0504   0.84066   42.2950   -0.0658   21.0097
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07333   -0.0433   0.72209   40.1468   -0.0433   11.4060
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88337   -0.0534   0.88941   38.5242   -0.0433   14.9783
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0125   -0.0025   0.08262   36.9293   -0.0016   0.43034
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8488   -0.0088   0.14744   35.8104   -0.0050   1.66596
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4790   0.01098   0.18304   34.9293   0.00552   1.63791
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8541   0.00592   0.19741   34.2714   0.00272   0.92043
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9582   0.01180   0.19668   33.3638   0.00477   1.38913
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6241   0.08595   1.07431   32.6948   0.03157   9.89250
 13  1    20.1900   0.00500   300.000   0.00000   32.1839   0.00349   20.1571   0.03287   6.57310   32.1728   0.01117   3.19890
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4513   0.03873   1.29089   31.4335   0.01180   3.76717
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.2721   0.06786   2.26192   30.8928   0.01907   5.75744
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.0620   -0.0120   0.59910   30.4296   -0.0031   0.83880
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39883   0.03117   0.44529   45.7011   0.06238   9.41703
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60519   0.05481   0.78295   45.6513   0.10978   16.5721
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79098   0.03902   0.55741   45.7218   0.07898   10.0888
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93569   0.03431   0.49020   45.8552   0.07083   9.04755
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90722   0.05278   0.75395   46.3130   0.11595   13.7526
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96334   -0.0133   0.19056   46.8019   -0.0310   2.70515
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89427   0.02573   0.36761   47.3765   0.06469   4.47608
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.83849   0.05151   0.73581   48.0005   0.14107   9.37018
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05570   -0.0257   0.36718   41.6798   -0.0313   3.99801
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30422   -0.0242   0.34603   41.6152   -0.0293   3.74805
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43310   -0.0331   0.47282   41.7096   -0.0406   6.13405
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53412   -0.0541   0.77321   41.8560   -0.0677   10.2255
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58046   -0.0405   0.57804   42.0317   -0.0520   7.18908
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54888   0.01112   0.15892   42.2654   0.01480   1.75600
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49025   0.04975   0.71065   42.5628   0.06915   7.65498
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42403   0.06597   0.94240   42.9169   0.09628   11.4201
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36822   0.07178   1.02545   43.2896   0.11020   12.1989
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25732   0.18268   2.60965   43.6031   0.29595   28.9078
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24209   0.09791   1.39875   38.4173   0.07925   6.26658
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17007   0.12993   1.85615   38.6052   0.10817   10.5655
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19278   0.10722   1.53172   38.7649   0.09120   10.8174
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.17743   0.11256   1.60806   38.9374   0.09814   13.5805
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12636   0.12364   1.76626   39.1413   0.11098   16.7541
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05722   0.11278   1.61114   39.3885   0.10469   15.8033
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98223   0.11776   1.68235   39.6354   0.11315   18.7893
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84412   0.13588   1.94118   39.9411   0.13629   18.8598
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54401   0.22599   3.22847   40.3547   0.24119   30.8083
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28361   0.24639   3.51984   40.8270   0.28074   31.0781
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10681   0.18319   2.61704   41.3322   0.22236   24.6157
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89428   0.05572   0.79600   42.0047   0.07317   5.78577
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.61906   0.09094   1.29912   42.6016   0.12967   11.9623
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.00870   -0.0787   1.12427   40.6509   -0.0840   10.7233
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26592   -0.0859   1.22739   40.5918   -0.0911   11.6413
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50534   -0.1853   2.64771   40.6509   -0.1972   25.1838
<-------------------------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   6.75712   -0.2271   3.24462   40.6351   -0.2410   28.5833
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01734   -0.2573   3.67628   40.5979   -0.2718   34.7187
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.23833   -0.2083   2.97617   40.5180   -0.2190   27.9759
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53477   -0.1548   2.21105   40.3545   -0.1603   20.4744
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85602   -0.1460   2.08605   40.2142   -0.1489   20.6102
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18435   -0.1444   2.06214   40.0760   -0.1450   21.8861
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42284   -0.0728   1.04061   39.9596   -0.0725   12.0469
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63222   0.09778   1.39690   39.7757   0.09634   15.9977
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77566   -0.0657   0.93798   39.9885   -0.0659   9.95546
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83300   -0.1230   1.75709   40.1876   -0.1265   19.1007
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91189   -0.2919   4.16987   40.4896   -0.3093   36.6806
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39644   -0.0764   1.09198   39.4611   -0.0703   14.5859
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61328   -0.0933   1.33262   39.4543   -0.0858   15.8249
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84550   -0.0655   0.93576   39.3924   -0.0600   11.0621
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08252   -0.0525   0.75030   39.3399   -0.0479   7.94911
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37372   -0.1137   1.62457   39.3060   -0.1030   17.1106
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.66915   -0.0791   1.13070   39.1816   -0.0708   11.7637
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02028   -0.0703   1.00404   39.0323   -0.0619   10.2707
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35149   -0.0315   0.44978   38.8767   -0.0273   4.11509
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65481   0.00519   0.07413   38.7492   0.00444   0.66972
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94067   0.07933   1.13324   38.6066   0.06693   6.94652
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2251   0.07493   1.07046   38.5326   0.06269   8.67556
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4618   0.00818   0.11684   38.5505   0.00685   0.94753
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6232   -0.0132   0.18892   38.5938   -0.0111   1.23311
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7300   -0.2000   2.85662   35.6281   -0.1101   8.70957
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1042   -0.1842   2.63192   35.6160   -0.1016   8.43749
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4052   -0.2352   3.36020   35.6827   -0.1310   16.7332
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7475   -0.1375   1.96432   35.6434   -0.0766   10.6065
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5059   -0.0359   0.51276   35.9358   -0.0210   2.48627
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2330   -0.0930   1.32899   36.2443   -0.0566   7.23054
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0060   -0.0360   0.51365   36.4656   -0.0226   2.34810
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5510   0.06903   0.98621   36.8127   0.04583   6.34184
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2765   -0.0365   0.52136   37.1989   -0.0254   2.48571
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0222   -0.1322   1.88915   37.2614   -0.0909   18.8703
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3876   -0.1376   1.96629   37.2721   -0.0950   17.5317
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7253   -0.1153   1.64755   37.2836   -0.0801   12.0867
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0925   -0.1325   1.89258   37.3026   -0.0924   13.9490
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5521   -0.2021   2.88676   37.2937   -0.1407   19.4753
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8026   -0.2126   3.03669   37.2577   -0.1475   18.8382
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0067   -0.2267   3.23856   37.2568   -0.1574   18.6694
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6750   0.27501   3.92874   35.3987   0.14943   19.0872
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9477   0.17228   2.46112   35.4059   0.09346   11.0848
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1681   0.16186   2.31222   35.3917   0.08771   11.2037
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4732   0.08681   1.24013   35.3670   0.04680   5.55124
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7322   0.03783   0.54043   35.3531   0.02035   2.41388
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9523   0.02774   0.39627   35.3393   0.01491   1.65034
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2084   0.02162   0.30884   35.3041   0.01157   1.20038
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5123   -0.0423   0.60410   35.2743   -0.0225   2.07665
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7862   -0.0362   0.51761   35.2234   -0.0192   1.99021
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0469   -0.0369   0.52685   35.1833   -0.0194   2.01673
<-------------------------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   15.2722   -0.0522   0.74590   35.1697   -0.0275   2.68395
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3491   0.01090   0.15567   35.1930   0.00578   0.63978
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3262   -0.0062   0.08792   35.3129   -0.0033   0.32455
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0803   0.08971   1.28163   35.4958   0.04985   4.59881
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4737   -0.0837   1.19580   32.4075   -0.0295   4.45082
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.0970   0.05297   0.75675   32.3060   0.01840   3.81968
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2645   -0.0245   0.35041   32.3360   -0.0085   1.57728
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3309   0.03909   0.55842   32.3523   0.01368   2.52463
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4360   0.00397   0.05665   32.3899   0.00140   0.28980
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.4806   0.03944   0.56338   32.4243   0.01398   2.57953
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4575   0.00253   0.03613   32.5090   0.00091   0.18845
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4137   -0.1637   2.33841   32.6498   -0.0598   11.0248
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2003   -0.1703   2.43356   32.7975   -0.0636   9.59842
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8537   -0.1137   1.62392   32.9757   -0.0436   8.05250
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.3920   -0.0220   0.31460   33.1907   -0.0088   1.61458
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7669   0.24310   3.47282   33.4090   0.10060   15.1860
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2190   0.33104   4.72911   33.6774   0.14295   23.7377
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6646   0.39537   5.64815   33.9705   0.17867   29.6680
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1366   0.31336   4.47657   34.3332   0.14894   16.4886
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5571   0.25290   3.61282   34.4617   0.12046   16.6686
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9648   0.26516   3.78804   34.4791   0.12778   23.5761

EOSFIT-7.6>fit
     121 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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :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:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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

*****WARNING:     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      1        13.61495         -0.07505          0.07769          -0.97
 Kp      1         4.98022          0.03022          0.02599           1.16
 Kpp     0        -0.42820  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.22642          0.01642          0.06379           0.26
 q       1         1.42300          0.00300          0.09111           0.03
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.18 (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      1        13.61511          0.00017          0.07589           0.00
 Kp      1         4.98032          0.00011          0.02570           0.00
 Kpp     0        -0.42822  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.22635         -0.00006          0.06246          -0.00
 q       1         1.42293         -0.00007          0.08857          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.08 (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      1        13.61511          0.00017          0.07589           0.00
 Kp      1         4.98032          0.00011          0.02570           0.00
 Kpp     0        -0.42822  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.22635         -0.00006          0.06246          -0.00
 q       1         1.42293         -0.00007          0.08857          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.08 (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   0.00500   300.000   0.00000   49.3096   0.00259   0.53389   0.00611   1.22141   49.2911   0.01855   7.16383   38870.121
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.44986   0.01014   0.33793   46.8781   0.02317   8.18762   1109.2173
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.63966   0.00034   0.00852   44.5433   0.00060   0.17646   623.51202
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.18922   -0.0392   0.65365   42.2804   -0.0512   16.3356   277.32935
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.06153   -0.0315   0.52551   40.1350   -0.0315   8.29311   276.65979
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.87258   -0.0426   0.70974   38.5154   -0.0345   11.9338   276.79523
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0044   0.00555   0.18514   36.9240   0.00365   0.96223   1071.6176
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8443   -0.0043   0.07161   35.8078   -0.0024   0.80828   275.61288
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4783   0.01170   0.19507   34.9290   0.00587   1.74084   274.33600
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8571   0.00294   0.09791   34.2728   0.00134   0.45375   1061.9404
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9676   0.00240   0.03993   33.3676   0.00097   0.28227   272.27036
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6391   0.07087   0.88584   32.7005   0.02595   8.13081   154.41998
 13  1    20.1900   0.00500   300.000   0.00000   32.1839   0.00349   20.1778   0.01216   2.43187   32.1798   0.00413   1.18170   7628.7275
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4811   0.00892   0.29748   31.4426   0.00271   0.86611   993.48743
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3097   0.03031   1.01032   30.9034   0.00849   2.56315   961.47430
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1076   -0.0576   2.87800   30.4414   -0.0150   4.01829   1651.4995
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39409   0.03591   0.51301   45.6914   0.07203   10.8734   114.29290
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60190   0.05810   0.83001   45.6444   0.11664   17.6081   114.17276
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.78919   0.04081   0.58294   45.7180   0.08281   10.5776   114.00719
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93553   0.03447   0.49240   45.8547   0.07136   9.11479   113.84753
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90928   0.05072   0.72462   46.3171   0.11183   13.2639   113.34248
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96740   -0.0174   0.24851   46.8115   -0.0405   3.54229   112.88010
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.90088   0.01912   0.27308   47.3929   0.04831   3.34274   112.15067
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84778   0.04222   0.60316   48.0252   0.11636   7.72854   111.55199
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.04680   -0.0168   0.24003   41.6690   -0.0205   2.61369   118.00327
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.29662   -0.0166   0.23743   41.6060   -0.0201   2.57130   117.89336
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.42688   -0.0269   0.38396   41.7020   -0.0330   4.98291   117.87856
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.52932   -0.0493   0.70457   41.8500   -0.0618   9.32259   117.70266
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.57714   -0.0371   0.53053   42.0275   -0.0477   6.60314   117.41256
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54714   0.01286   0.18366   42.2631   0.01712   2.03110   116.96585
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49021   0.04979   0.71129   42.5626   0.06930   7.67187   116.56808
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42576   0.06424   0.91774   42.9192   0.09393   11.1409   116.29581
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37178   0.06822   0.97461   43.2948   0.10496   11.6191   115.88949
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26292   0.17708   2.52975   43.6113   0.28765   28.0974   115.33711
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.23373   0.10627   1.51807   38.4106   0.08590   6.79234   118.53461
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.16275   0.13725   1.96073   38.5992   0.11413   11.1479   119.40566
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.18659   0.11341   1.62007   38.7597   0.09637   11.4301   119.87421
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.17239   0.11761   1.68016   38.9331   0.10245   14.1770   120.01956
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12247   0.12753   1.82189   39.1379   0.11441   17.2712   119.93324
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05451   0.11549   1.64980   39.3860   0.10715   16.1759   119.68649
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98076   0.11924   1.70339   39.6340   0.11454   19.0198   119.55344
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84393   0.13607   1.94385   39.9409   0.13649   18.8867   119.01291
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54524   0.22476   3.21088   40.3559   0.23998   30.6534   118.44552
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28640   0.24360   3.47997   40.8300   0.27777   30.7495   117.79157
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.11123   0.17877   2.55379   41.3373   0.21725   24.0498   117.42680
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.90051   0.04949   0.70701   42.0128   0.06511   5.14870   116.38280
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62735   0.08265   1.18066   42.6132   0.11813   10.8977   116.20301
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   5.99945   -0.0695   0.99215   40.6410   -0.0740   9.45831   118.96350
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.25796   -0.0780   1.11375   40.5834   -0.0827   10.5595   118.84149
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.49868   -0.1787   2.55260   40.6438   -0.1900   24.2741   118.77214
<-------------------------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   6.75176   -0.2218   3.16804   40.6294   -0.2352   27.9024   118.62516
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01327   -0.2533   3.61821   40.5935   -0.2675   34.1671   118.75838
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.23557   -0.2056   2.93667   40.5151   -0.2161   27.6051   118.74717
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53330   -0.1533   2.18998   40.3529   -0.1588   20.2795   118.81239
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85584   -0.1458   2.08337   40.2141   -0.1488   20.5859   119.02328
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18545   -0.1455   2.07789   40.0771   -0.1461   22.0560   119.24319
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42524   -0.0752   1.07483   39.9620   -0.0750   12.4459   119.37911
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63590   0.09410   1.34422   39.7793   0.09272   15.3972   119.38697
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.78065   -0.0706   1.00922   39.9936   -0.0710   10.7162   119.22475
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83930   -0.1293   1.84720   40.1942   -0.1331   20.0917   119.09742
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91953   -0.2995   4.27900   40.4980   -0.3176   37.6760   118.63305
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.38867   -0.0687   0.98096   39.4539   -0.0631   13.0925   120.42071
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.60679   -0.0868   1.23989   39.4483   -0.0797   14.7121   120.21568
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84030   -0.0603   0.86144   39.3876   -0.0552   10.1767   120.16788
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.07861   -0.0486   0.69440   39.3363   -0.0443   7.35367   120.03203
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37112   -0.1111   1.58745   39.3036   -0.1006   16.7109   120.07561
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.66786   -0.0779   1.11235   39.1805   -0.0697   11.5686   120.12873
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02034   -0.0703   1.00483   39.0323   -0.0619   10.2738   120.23451
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35287   -0.0329   0.46962   38.8779   -0.0284   4.29418   120.17863
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65752   0.00248   0.03542   38.7516   0.00212   0.31960   120.24609
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94470   0.07530   1.07577   38.6101   0.06351   6.59179   119.32721
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2304   0.06960   0.99426   38.5371   0.05822   8.05637   120.19501
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4684   0.00156   0.02233   38.5560   0.00131   0.18159   120.21651
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6311   -0.0211   0.30116   38.6004   -0.0178   1.96579   119.59810
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7288   -0.1988   2.84015   35.6272   -0.1093   8.63989   117.61105
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1054   -0.1854   2.64859   35.6164   -0.1021   8.47296   117.95739
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4086   -0.2386   3.40789   35.6843   -0.1326   16.9364   121.80912
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7531   -0.1431   2.04449   35.6464   -0.0796   11.0177   122.17300
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5126   -0.0426   0.60857   35.9397   -0.0248   2.94552   121.15262
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2401   -0.1001   1.42941   36.2484   -0.0608   7.76555   121.46371
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0135   -0.0435   0.62087   36.4703   -0.0273   2.83506   120.16782
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5587   0.06132   0.87605   36.8178   0.04066   5.62711   121.42415
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2848   -0.0448   0.63992   37.2047   -0.0312   3.04762   119.64978
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0160   -0.1260   1.79995   37.2569   -0.0865   17.9471   122.80132
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3838   -0.1338   1.91127   37.2693   -0.0922   17.0150   122.22480
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7238   -0.1138   1.62634   37.2825   -0.0789   11.9122   121.59396
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0934   -0.1334   1.90584   37.3031   -0.0929   14.0279   121.51878
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5555   -0.2055   2.93636   37.2960   -0.1430   19.7867   121.26437
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8073   -0.2173   3.10484   37.2609   -0.1506   19.2402   120.99792
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0127   -0.2327   3.32436   37.2608   -0.1614   19.1441   120.69289
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6737   0.27629   3.94696   35.3983   0.14977   19.1310   122.37014
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9478   0.17220   2.46007   35.4061   0.09320   11.0550   121.64212
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1695   0.16055   2.29355   35.3926   0.08681   11.0882   121.98782
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4759   0.08407   1.20106   35.3686   0.04524   5.36573   121.41333
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7362   0.03377   0.48241   35.3553   0.01812   2.14964   121.35246
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9576   0.02244   0.32052   35.3421   0.01204   1.33235   120.77882
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2150   0.01499   0.21420   35.3076   0.00801   0.83179   120.18189
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5203   -0.0503   0.71917   35.2786   -0.0267   2.46762   118.89662
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7956   -0.0456   0.65214   35.2283   -0.0241   2.50290   120.12294
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0576   -0.0476   0.68043   35.1889   -0.0250   2.59950   120.10665
<-------------------------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   15.2842   -0.0642   0.91737   35.1759   -0.0337   3.29503   119.47415
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3620   -0.0020   0.02887   35.1999   -0.0011   0.11782   120.69387
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3398   -0.0198   0.28246   35.3203   -0.0106   1.03922   119.54565
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0942   0.07584   1.08346   35.5036   0.04208   3.88161   119.05154
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4975   -0.1075   1.53588   32.4158   -0.0378   5.69870   123.16803
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1182   0.03177   0.45381   32.3134   0.01100   2.28278   126.41653
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2867   -0.0467   0.66782   32.3437   -0.0162   2.99620   125.28938
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3538   0.01622   0.23174   32.3603   0.00566   1.04518   125.10830
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4597   -0.0197   0.28142   32.3982   -0.0069   1.43555   125.77755
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5048   0.01519   0.21697   32.4329   0.00537   0.99099   124.89954
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4821   -0.0221   0.31520   32.5178   -0.0079   1.63904   125.59503
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4386   -0.1886   2.69380   32.6587   -0.0686   12.6647   124.78645
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2249   -0.1949   2.78484   32.8065   -0.0726   10.9528   123.11018
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8776   -0.1376   1.96506   32.9847   -0.0527   9.71846   124.66425
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4149   -0.0449   0.64120   33.1998   -0.0178   3.28336   124.56647
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7883   0.22167   3.16677   33.4181   0.09151   13.8143   123.15104
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2393   0.31068   4.43832   33.6865   0.13385   22.2263   123.73096
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6840   0.37597   5.37101   33.9796   0.16954   28.1522   123.61219
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1553   0.29472   4.21028   34.3424   0.13981   15.4776   120.53113
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5605   0.24954   3.56490   34.4636   0.11855   16.4046   123.13831
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9771   0.25288   3.61256   34.4852   0.12160   22.4352   123.89848

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 121 DATA:
      CHI^2 (WEIGHTED)=   2.0790
      MAXIMUM DELTA-PRESSURE= 0.376


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -99.5     -29.8      -4.0
    Kp   :     -99.5     100.0      30.8       6.0
    Gamm0:     -29.8      30.8     100.0      92.3
    q    :      -4.0       6.0      92.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00576  -0.00194  -0.00141  -0.00027
    Kp   :  -0.00194   0.00066   0.00049   0.00014
    Gamm0:  -0.00141   0.00049   0.00390   0.00510
    q    :  -0.00027   0.00014   0.00510   0.00784

*****WARNING:     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 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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.62(8)          :Bulk modulus: units are GPa
      Kp:  4.98(3)           :dK/dP: dimensionless
     Kpp: -0.4282            :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:  2.23(6)           :Gruneisen parameter at Tref,Pref
       q:  1.42(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)?y
           REFINE Kp     (Y/N)?y
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y
           REFINE q      (Y/N)?y

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

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

*****WARNING:     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      1        13.61511         -0.00001          0.07589          -0.00
 Kp      1         4.98033          0.00000          0.02570           0.00
 Kpp     0        -0.42822  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.22637          0.00001          0.06245           0.00
 q       1         1.42294          0.00001          0.08857           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.08 (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      1        13.61511         -0.00001          0.07589          -0.00
 Kp      1         4.98033          0.00000          0.02570           0.00
 Kpp     0        -0.42822  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.22637          0.00001          0.06245           0.00
 q       1         1.42294          0.00001          0.08857           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.08 (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   0.00500   300.000   0.00000   49.3096   0.00259   0.53389   0.00611   1.22147   49.2911   0.01855   7.16235   38870.121
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.44986   0.01014   0.33795   46.8781   0.02317   8.18762   1109.2169
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.63966   0.00034   0.00855   44.5433   0.00059   0.17533   623.51166
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.18922   -0.0392   0.65362   42.2804   -0.0512   16.3344   277.32916
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.06153   -0.0315   0.52548   40.1350   -0.0315   8.29210   276.65979
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.87258   -0.0426   0.70971   38.5154   -0.0345   11.9325   276.79550
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0044   0.00556   0.18524   36.9240   0.00366   0.96424   1071.6301
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8443   -0.0043   0.07156   35.8078   -0.0024   0.80701   275.61212
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4783   0.01171   0.19512   34.9290   0.00587   1.74197   274.33694
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8571   0.00294   0.09801   34.2728   0.00134   0.45505   1061.9266
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9676   0.00240   0.03996   33.3676   0.00097   0.28227   272.26797
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6391   0.07087   0.88587   32.7005   0.02596   8.13200   154.41998
 13  1    20.1900   0.00500   300.000   0.00000   32.1839   0.00349   20.1778   0.01216   2.43263   32.1798   0.00412   1.17952   7624.1562
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4811   0.00893   0.29761   31.4426   0.00271   0.86611   993.40961
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3097   0.03031   1.01045   30.9034   0.00849   2.56315   961.47430
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1076   -0.0576   2.87781   30.4414   -0.0150   4.01778   1651.4995
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39409   0.03591   0.51300   45.6914   0.07203   10.8728   114.29482
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60190   0.05810   0.82998   45.6444   0.11664   17.6075   114.17467
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.78920   0.04080   0.58291   45.7180   0.08281   10.5776   114.00908
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93553   0.03447   0.49236   45.8547   0.07135   9.11382   113.84946
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90928   0.05072   0.72456   46.3171   0.11182   13.2630   113.34516
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96740   -0.0174   0.24859   46.8115   -0.0405   3.54329   112.88274
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.90089   0.01911   0.27299   47.3929   0.04829   3.34142   112.15283
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84779   0.04221   0.60304   48.0253   0.11633   7.72651   111.55394
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.04680   -0.0168   0.24001   41.6690   -0.0205   2.61321   118.00484
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.29662   -0.0166   0.23742   41.6060   -0.0201   2.57130   117.89406
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.42688   -0.0269   0.38397   41.7020   -0.0330   4.98349   117.87949
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.52932   -0.0493   0.70457   41.8500   -0.0618   9.32201   117.70331
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.57714   -0.0371   0.53056   42.0275   -0.0477   6.60367   117.41428
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54715   0.01285   0.18362   42.2631   0.01712   2.03110   116.96725
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49021   0.04979   0.71125   42.5626   0.06929   7.67102   116.56886
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42576   0.06424   0.91768   42.9192   0.09392   11.1400   116.29730
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37178   0.06822   0.97455   43.2948   0.10495   11.6182   115.89098
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26292   0.17708   2.52966   43.6114   0.28765   28.0970   115.33936
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.23373   0.10627   1.51810   38.4106   0.08590   6.79265   118.53573
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.16275   0.13725   1.96074   38.5992   0.11413   11.1479   119.40723
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.18659   0.11341   1.62009   38.7597   0.09637   11.4301   119.87394
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.17239   0.11761   1.68016   38.9331   0.10245   14.1770   120.01956
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12247   0.12753   1.82190   39.1379   0.11441   17.2712   119.93443
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05451   0.11549   1.64979   39.3860   0.10715   16.1759   119.68789
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98076   0.11924   1.70337   39.6340   0.11454   19.0192   119.55424
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84393   0.13607   1.94381   39.9409   0.13649   18.8867   119.01449
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54524   0.22476   3.21084   40.3559   0.23997   30.6529   118.44630
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28641   0.24359   3.47992   40.8300   0.27777   30.7500   117.79315
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.11124   0.17876   2.55371   41.3373   0.21724   24.0485   117.42915
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.90052   0.04948   0.70692   42.0128   0.06510   5.14780   116.38346
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62736   0.08264   1.18055   42.6132   0.11812   10.8970   116.20457
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   5.99945   -0.0694   0.99213   40.6410   -0.0740   9.45831   118.96488
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.25796   -0.0780   1.11374   40.5834   -0.0827   10.5590   118.84229
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.49868   -0.1787   2.55260   40.6438   -0.1900   24.2741   118.77451
<-------------------------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   6.75176   -0.2218   3.16804   40.6294   -0.2352   27.9028   118.62595
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01328   -0.2533   3.61822   40.5936   -0.2675   34.1680   118.75860
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.23557   -0.2056   2.93668   40.5151   -0.2161   27.6051   118.74766
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53330   -0.1533   2.19000   40.3530   -0.1588   20.2810   118.81377
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85584   -0.1458   2.08340   40.2141   -0.1488   20.5859   119.02487
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18545   -0.1455   2.07792   40.0771   -0.1461   22.0560   119.24460
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42524   -0.0752   1.07487   39.9620   -0.0750   12.4459   119.38053
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63591   0.09409   1.34416   39.7793   0.09273   15.3978   119.38697
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.78065   -0.0706   1.00927   39.9936   -0.0710   10.7167   119.22793
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83931   -0.1293   1.84725   40.1942   -0.1331   20.0940   119.09885
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91953   -0.2995   4.27907   40.4980   -0.3177   37.6769   118.63600
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.38867   -0.0687   0.98094   39.4539   -0.0631   13.0917   120.42150
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.60679   -0.0868   1.23988   39.4483   -0.0797   14.7128   120.21664
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84030   -0.0603   0.86143   39.3876   -0.0552   10.1767   120.16925
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.07861   -0.0486   0.69441   39.3363   -0.0443   7.35303   120.03222
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37112   -0.1111   1.58745   39.3036   -0.1006   16.7109   120.07721
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.66786   -0.0779   1.11235   39.1805   -0.0697   11.5692   120.13016
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02034   -0.0703   1.00483   39.0324   -0.0619   10.2745   120.23593
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35288   -0.0329   0.46966   38.8779   -0.0285   4.29476   120.17863
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65752   0.00248   0.03539   38.7516   0.00211   0.31845   120.24930
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94470   0.07530   1.07574   38.6101   0.06351   6.59140   119.32817
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2304   0.06960   0.99423   38.5371   0.05822   8.05690   120.19501
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4684   0.00156   0.02229   38.5560   0.00131   0.18159   120.21812
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6311   -0.0211   0.30121   38.6004   -0.0178   1.96579   119.59997
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7288   -0.1988   2.84012   35.6272   -0.1093   8.63959   117.60984
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1054   -0.1854   2.64854   35.6164   -0.1020   8.47265   117.95681
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4086   -0.2386   3.40786   35.6843   -0.1326   16.9364   121.81189
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7531   -0.1431   2.04445   35.6464   -0.0796   11.0172   122.17337
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5126   -0.0426   0.60855   35.9397   -0.0248   2.94552   121.15063
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2401   -0.1001   1.42941   36.2484   -0.0608   7.76555   121.46335
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0135   -0.0435   0.62087   36.4703   -0.0273   2.83506   120.16770
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5587   0.06132   0.87605   36.8178   0.04066   5.62711   121.42415
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2848   -0.0448   0.63993   37.2047   -0.0312   3.04799   119.64783
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0160   -0.1260   1.79992   37.2569   -0.0865   17.9471   122.80153
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3838   -0.1338   1.91125   37.2693   -0.0922   17.0150   122.22642
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7238   -0.1138   1.62630   37.2825   -0.0789   11.9128   121.59504
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0934   -0.1334   1.90584   37.3031   -0.0929   14.0291   121.52010
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5555   -0.2055   2.93636   37.2960   -0.1430   19.7867   121.26598
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8073   -0.2173   3.10486   37.2609   -0.1506   19.2402   120.99792
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0127   -0.2327   3.32437   37.2608   -0.1614   19.1432   120.69185
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6737   0.27629   3.94700   35.3983   0.14978   19.1315   122.36974
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9478   0.17221   2.46010   35.4061   0.09321   11.0554   121.64212
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1695   0.16055   2.29356   35.3926   0.08681   11.0882   121.98940
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4759   0.08407   1.20107   35.3686   0.04524   5.36573   121.41421
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7362   0.03377   0.48244   35.3553   0.01812   2.14964   121.35402
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9576   0.02244   0.32056   35.3421   0.01204   1.33235   120.77944
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2150   0.01500   0.21424   35.3076   0.00801   0.83179   120.18195
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5203   -0.0503   0.71914   35.2785   -0.0267   2.46727   118.89662
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7956   -0.0456   0.65214   35.2283   -0.0241   2.50251   120.12497
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0576   -0.0476   0.68042   35.1889   -0.0250   2.59911   120.10718
<-------------------------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   15.2842   -0.0642   0.91734   35.1759   -0.0337   3.29466   119.47415
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3620   -0.0020   0.02883   35.1999   -0.0011   0.11740   120.69495
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3398   -0.0198   0.28246   35.3203   -0.0106   1.03922   119.54666
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0942   0.07584   1.08347   35.5036   0.04208   3.88161   119.04951
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4975   -0.1075   1.53582   32.4158   -0.0378   5.69870   123.16584
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1182   0.03177   0.45389   32.3134   0.01100   2.28278   126.41653
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2867   -0.0467   0.66776   32.3437   -0.0162   2.99549   125.28712
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3538   0.01623   0.23180   32.3603   0.00566   1.04518   125.10603
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4597   -0.0197   0.28139   32.3982   -0.0069   1.43555   125.77431
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5048   0.01519   0.21703   32.4329   0.00537   0.99099   124.89954
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4821   -0.0221   0.31518   32.5178   -0.0079   1.63825   125.59101
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4386   -0.1886   2.69378   32.6587   -0.0686   12.6647   124.78733
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2249   -0.1949   2.78478   32.8065   -0.0726   10.9523   123.10707
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8776   -0.1376   1.96501   32.9847   -0.0527   9.71846   124.66341
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4149   -0.0449   0.64114   33.1998   -0.0178   3.28265   124.56565
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7883   0.22168   3.16680   33.4181   0.09151   13.8143   123.15605
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2393   0.31068   4.43832   33.6865   0.13385   22.2270   123.73096
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6840   0.37597   5.37104   33.9796   0.16954   28.1528   123.61065
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1553   0.29472   4.21028   34.3424   0.13981   15.4776   120.53113
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5605   0.24955   3.56493   34.4636   0.11855   16.4046   123.13875
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9771   0.25288   3.61259   34.4852   0.12160   22.4359   123.89686

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 121 DATA:
      CHI^2 (WEIGHTED)=   2.0789
      MAXIMUM DELTA-PRESSURE= 0.376


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -99.5     -29.8      -4.0
    Kp   :     -99.5     100.0      30.8       6.0
    Gamm0:     -29.8      30.8     100.0      92.3
    q    :      -4.0       6.0      92.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00576  -0.00194  -0.00141  -0.00027
    Kp   :  -0.00194   0.00066   0.00049   0.00014
    Gamm0:  -0.00141   0.00049   0.00390   0.00510
    q    :  -0.00027   0.00014   0.00510   0.00784

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


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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_precise_theta/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 09:36
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.62(8)          :Bulk modulus: units are GPa
      Kp:  4.98(3)           :dK/dP: dimensionless
     Kpp: -0.4282            :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:  2.23(6)           :Gruneisen parameter at Tref,Pref
       q:  1.42(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-eosfit7c/rbi/weighted_floor_0p005_precise_theta/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_floor_0p005_precise_theta/fitted.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>