***********************************************************************************************************************
*                                                                                                                     *
*                                                     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_anchor_rounding_example/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbi/weighted_anchor_rounding_example/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):4.9606
 
 
  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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :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):118.0
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

    Gamma0 and q are  refineable parameters in the thermal-pressure model

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.22
    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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :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_anchor_rounding_example/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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :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_anchor_rounding_example/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-case3-eosfit7c/rbi/weighted_anchor_rounding_example/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   0.53625   0.00375       INF   49.2983   0.01134   4.38109
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45555   0.00445   0.14820   46.8911   0.01014   3.58234
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64872   -0.0087   0.21803   44.5589   -0.0150   4.45674
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20150   -0.0515   0.85835   42.2964   -0.0671   21.4348
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07642   -0.0464   0.77359   40.1499   -0.0463   12.2074
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88897   -0.0590   0.98278   38.5287   -0.0478   16.5290
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0216   -0.0116   0.38602   36.9353   -0.0076   2.01194
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8614   -0.0214   0.35596   35.8175   -0.0121   4.01731
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4948   -0.0048   0.08025   34.9373   -0.0024   0.71715
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8728   -0.0128   0.42715   34.2800   -0.0059   1.99212
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9817   -0.0117   0.19493   33.3733   -0.0047   1.37358
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6515   0.05847   0.73087   32.7050   0.02145   6.71930
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1884   0.00159       INF   32.1834   0.00054   0.15508
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4885   0.00152   0.05080   31.4448   0.00047   0.14862
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3142   0.02577   0.85888   30.9047   0.00723   2.18308
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1090   -0.0590   2.95115   30.4419   -0.0154   4.12659
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39991   0.03009   0.42983   45.7032   0.06022   9.09109
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60698   0.05302   0.75749   45.6548   0.10624   16.0371
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79347   0.03653   0.52191   45.7268   0.07398   9.45003
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93889   0.03111   0.44444   45.8618   0.06426   8.20848
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.91124   0.04876   0.69656   46.3217   0.10722   12.7178
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96820   -0.0182   0.25993   46.8132   -0.0423   3.69499
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.90014   0.01986   0.28370   47.3912   0.05002   3.46099
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84550   0.04450   0.63570   48.0194   0.12219   8.11621
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05816   -0.0282   0.40226   41.6828   -0.0343   4.37711
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30720   -0.0272   0.38861   41.6188   -0.0329   4.20656
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43651   -0.0365   0.52156   41.7138   -0.0448   6.76347
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53796   -0.0580   0.82799   41.8608   -0.0725   10.9465
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58470   -0.0447   0.63863   42.0371   -0.0574   7.94076
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55352   0.00648   0.09259   42.2716   0.00863   1.02301
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49534   0.04466   0.63800   42.5698   0.06209   6.87373
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42962   0.06038   0.86258   42.9250   0.08816   10.4568
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.37437   0.06563   0.93752   43.2990   0.10081   11.1600
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.26414   0.17586   2.51235   43.6138   0.28518   27.8563
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24828   0.09172   1.31033   38.4224   0.07416   5.86389
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17622   0.12378   1.76834   38.6104   0.10295   10.0558
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19904   0.10096   1.44232   38.7703   0.08580   10.1772
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18378   0.10622   1.51743   38.9430   0.09254   12.8051
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.13278   0.11722   1.67464   39.1472   0.10515   15.8736
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06372   0.10628   1.51826   39.3946   0.09859   14.8825
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98886   0.11114   1.58777   39.6418   0.10673   17.7232
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.85085   0.12915   1.84503   39.9479   0.12949   17.9191
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.55081   0.21919   3.13134   40.3620   0.23390   29.8772
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.29061   0.23939   3.41980   40.8350   0.27277   30.1959
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.11415   0.17585   2.51214   41.3411   0.21350   23.6355
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.90205   0.04795   0.68495   42.0149   0.06300   4.98190
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62740   0.08260   1.18002   42.6134   0.11789   10.8756
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01208   -0.0821   1.17257   40.6544   -0.0875   11.1754
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26979   -0.0898   1.28270   40.5959   -0.0952   12.1563
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50968   -0.1897   2.70969   40.6554   -0.2016   25.7574
<-------------------------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   6.76194   -0.2319   3.31341   40.6401   -0.2460   29.1724
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.02263   -0.2626   3.75191   40.6033   -0.2773   35.4145
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24406   -0.2141   3.05806   40.5239   -0.2249   28.7331
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.54101   -0.1610   2.30007   40.3609   -0.1667   21.2906
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.86276   -0.1528   2.18233   40.2211   -0.1558   21.5546
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.19160   -0.1516   2.16569   40.0832   -0.1522   22.9768
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.43052   -0.0805   1.15028   39.9672   -0.0802   13.3144
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.64030   0.08970   1.28144   39.7836   0.08836   14.6725
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.78410   -0.0741   1.05861   39.9970   -0.0744   11.2339
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.84176   -0.1318   1.88232   40.1966   -0.1356   20.4632
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.92101   -0.3010   4.30010   40.4993   -0.3190   37.8339
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.40159   -0.0816   1.16553   39.4658   -0.0749   15.5535
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61882   -0.0988   1.41179   39.4593   -0.0908   16.7511
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.85145   -0.0715   1.02079   39.3978   -0.0653   12.0573
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08889   -0.0589   0.84122   39.3457   -0.0536   8.90751
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.38055   -0.1206   1.72219   39.3121   -0.1092   18.1267
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67645   -0.0864   1.23497   39.1881   -0.0773   12.8418
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02810   -0.0781   1.11566   39.0392   -0.0687   11.4058
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35979   -0.0398   0.56835   38.8839   -0.0344   5.19656
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.66356   -0.0036   0.05084   38.7567   -0.0030   0.45954
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94985   0.07015   1.00218   38.6144   0.05916   6.13967
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2347   0.06534   0.93342   38.5406   0.05465   7.56281
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4718   -0.0018   0.02542   38.5588   -0.0015   0.20640
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6335   -0.0235   0.33546   38.6024   -0.0198   2.18919
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7438   -0.2138   3.05410   35.6356   -0.1176   9.29868
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1184   -0.1984   2.83405   35.6236   -0.1093   9.07284
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4196   -0.2496   3.56509   35.6905   -0.1388   17.7316
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7621   -0.1521   2.17316   35.6515   -0.0847   11.7193
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5198   -0.0498   0.71166   35.9439   -0.0291   3.44639
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2464   -0.1064   1.52012   36.2523   -0.0647   8.26256
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0189   -0.0489   0.69880   36.4737   -0.0308   3.19177
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5632   0.05676   0.81080   36.8209   0.03765   5.21009
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2884   -0.0484   0.69170   37.2072   -0.0337   3.29541
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0312   -0.1412   2.01691   37.2674   -0.0969   20.1214
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3971   -0.1471   2.10086   37.2785   -0.1014   18.7099
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7352   -0.1252   1.78838   37.2904   -0.0868   13.1054
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.1028   -0.1428   2.04035   37.3097   -0.0995   15.0236
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5630   -0.2130   3.04339   37.3012   -0.1482   20.5136
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8139   -0.2239   3.19808   37.2654   -0.1552   19.8239
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0183   -0.2383   3.40376   37.2647   -0.1653   19.6065
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6887   0.26129   3.73276   35.4063   0.14177   18.1092
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9618   0.15823   2.26047   35.4136   0.08572   10.1668
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1824   0.14759   2.10837   35.3996   0.07987   10.2024
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4878   0.07216   1.03083   35.3749   0.03885   4.60831
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7471   0.02289   0.32696   35.3612   0.01229   1.45828
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9674   0.01258   0.17970   35.3474   0.00675   0.74747
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2238   0.00618   0.08826   35.3123   0.00331   0.34325
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5281   -0.0581   0.82987   35.2827   -0.0309   2.84945
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.8023   -0.0523   0.74774   35.2319   -0.0277   2.87228
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0633   -0.0533   0.76098   35.1919   -0.0280   2.90989
<-------------------------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   15.2888   -0.0688   0.98306   35.1784   -0.0362   3.53351
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3657   -0.0057   0.08089   35.2018   -0.0030   0.33150
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3425   -0.0225   0.32162   35.3217   -0.0121   1.18454
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0961   0.07389   1.05561   35.5047   0.04102   3.78378
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.5035   -0.1135   1.62119   32.4179   -0.0399   6.02407
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1272   0.02278   0.32537   32.3165   0.00790   1.63904
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2947   -0.0547   0.78120   32.3465   -0.0190   3.50999
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3608   0.00922   0.13169   32.3628   0.00322   0.59473
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4657   -0.0257   0.36741   32.4003   -0.0090   1.87658
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5099   0.01008   0.14400   32.4347   0.00357   0.65808
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4863   -0.0263   0.37637   32.5194   -0.0094   1.95972
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4420   -0.1920   2.74350   32.6600   -0.0700   12.9160
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2278   -0.1978   2.82587   32.8077   -0.0737   11.1285
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8800   -0.1400   1.99961   32.9857   -0.0537   9.90145
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4170   -0.0470   0.67073   33.2006   -0.0186   3.43820
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7902   0.21982   3.14034   33.4188   0.09085   13.7141
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2408   0.30918   4.41685   33.6870   0.13334   22.1414
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6851   0.37486   5.35513   33.9800   0.16918   28.0933
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1559   0.29407   4.20094   34.3426   0.13961   15.4556
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5746   0.23539   3.36266   34.4702   0.11195   15.4909
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9831   0.24689   3.52693   34.4880   0.11882   21.9221

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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :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         4.96060  [NOT REFINED]
 Kpp     0        -0.42195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21558         -0.00442          0.06139          -0.07
 q       1         1.43323          0.00323          0.09023           0.04
     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         4.96060  [NOT REFINED]
 Kpp     0        -0.42195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21561          0.00003          0.06140           0.00
 q       1         1.43329          0.00005          0.09043           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.24 (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         4.96060  [NOT REFINED]
 Kpp     0        -0.42195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21561          0.00003          0.06140           0.00
 q       1         1.43329          0.00005          0.09043           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.24 (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   0.53625   0.00375       INF   49.2983   0.01134   4.38109   1364614.4
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45555   0.00445   0.14820   46.8911   0.01014   3.58234   1109.2046
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64872   -0.0087   0.21803   44.5589   -0.0150   4.45674   623.50403
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20150   -0.0515   0.85835   42.2964   -0.0671   21.4348   277.32776
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07642   -0.0464   0.77359   40.1499   -0.0463   12.2074   276.65729
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88897   -0.0590   0.98278   38.5287   -0.0478   16.5290   276.79367
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0216   -0.0116   0.38602   36.9353   -0.0076   2.01194   1071.6050
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8614   -0.0214   0.35596   35.8175   -0.0121   4.01731   275.61288
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4948   -0.0048   0.08025   34.9373   -0.0024   0.71715   274.33890
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8728   -0.0128   0.42715   34.2800   -0.0059   1.99212   1061.9960
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9817   -0.0117   0.19493   33.3733   -0.0047   1.37358   272.27521
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6515   0.05847   0.73087   32.7050   0.02145   6.71930   154.42236
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1884   0.00159       INF   32.1834   0.00054   0.15508   9447.5225
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4885   0.00152   0.05080   31.4448   0.00047   0.14862   993.75934
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3142   0.02577   0.85888   30.9047   0.00723   2.18308   961.84985
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1090   -0.0590   2.95115   30.4419   -0.0154   4.12659   1653.5883
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39895   0.03105   0.44351   45.7013   0.06213   9.37960   114.89355
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60554   0.05446   0.77805   45.6519   0.10910   16.4690   114.77407
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79155   0.03845   0.54934   45.7229   0.07786   9.94509   114.60756
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93649   0.03351   0.47866   45.8569   0.06919   8.83851   114.44535
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90839   0.05161   0.73723   46.3154   0.11346   13.4575   113.93023
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96490   -0.0149   0.21281   46.8056   -0.0346   3.02454   113.45818
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89642   0.02358   0.33682   47.3819   0.05937   4.10763   112.71320
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84138   0.04862   0.69457   48.0081   0.13345   8.86418   112.10094
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05712   -0.0271   0.38749   41.6815   -0.0330   4.21680   118.68508
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30565   -0.0256   0.36637   41.6169   -0.0310   3.96439   118.57719
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43443   -0.0344   0.49188   41.7112   -0.0422   6.37707   118.56394
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53536   -0.0554   0.79092   41.8575   -0.0693   10.4542   118.38568
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58160   -0.0416   0.59426   42.0331   -0.0534   7.38808   118.09151
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54991   0.01009   0.14412   42.2668   0.01342   1.59221   117.63674
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49124   0.04876   0.69655   42.5642   0.06776   7.50168   117.23142
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42504   0.06496   0.92801   42.9183   0.09483   11.2473   116.95278
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36932   0.07068   1.00970   43.2912   0.10854   12.0152   116.53717
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25863   0.18137   2.59102   43.6050   0.29400   28.7174   115.97443
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24719   0.09281   1.32589   38.4215   0.07505   5.93418   119.24609
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17458   0.12542   1.79170   38.6090   0.10430   10.1877   120.13260
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19686   0.10314   1.47347   38.7684   0.08764   10.3948   120.60765
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18106   0.10894   1.55634   38.9406   0.09489   13.1313   120.75430
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12951   0.12049   1.72122   39.1442   0.10807   16.3135   120.66951
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05993   0.11007   1.57246   39.3911   0.10210   15.4123   120.41722
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98454   0.11546   1.64949   39.6377   0.11086   18.4086   120.28039
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84601   0.13399   1.91411   39.9430   0.13431   18.5858   119.73101
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54548   0.22452   3.20743   40.3563   0.23952   30.5944   119.15090
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28481   0.24519   3.50276   40.8284   0.27930   30.9193   118.48473
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10786   0.18214   2.60194   41.3335   0.22107   24.4725   118.11273
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89531   0.05469   0.78131   42.0061   0.07183   5.68020   117.04953
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62022   0.08978   1.28253   42.6032   0.12807   11.8152   116.86155
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01103   -0.0810   1.15752   40.6533   -0.0864   11.0302   119.66573
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26820   -0.0882   1.26004   40.5942   -0.0935   11.9404   119.54569
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50756   -0.1876   2.67937   40.6531   -0.1994   25.4660   119.48006
<-------------------------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   6.75928   -0.2293   3.27539   40.6372   -0.2431   28.8331   119.33150
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01943   -0.2594   3.70619   40.5999   -0.2738   34.9769   119.46845
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24032   -0.2103   3.00463   40.5199   -0.2210   28.2258   119.45785
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53672   -0.1567   2.23883   40.3564   -0.1622   20.7195   119.52585
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85793   -0.1479   2.11324   40.2161   -0.1508   20.8678   119.74132
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18621   -0.1462   2.08867   40.0778   -0.1468   22.1545   119.96634
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42458   -0.0746   1.06546   39.9613   -0.0742   12.3275   120.10535
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63382   0.09618   1.37404   39.7773   0.09472   15.7284   120.11184
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77708   -0.0671   0.95833   39.9899   -0.0674   10.1674   119.94805
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83422   -0.1242   1.77457   40.1888   -0.1277   19.2838   119.81855
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91294   -0.2929   4.18487   40.4906   -0.3103   36.8054   119.34907
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39997   -0.0800   1.14243   39.4643   -0.0734   15.2454   121.15543
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61666   -0.0967   1.38090   39.4573   -0.0888   16.3830   120.95043
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84875   -0.0687   0.98208   39.3953   -0.0629   11.5998   120.90446
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08563   -0.0556   0.79467   39.3427   -0.0507   8.41279   120.76871
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37674   -0.1167   1.66773   39.3086   -0.1057   17.5515   120.81402
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67208   -0.0821   1.17256   39.1842   -0.0734   12.1907   120.86888
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02316   -0.0732   1.04523   39.0348   -0.0643   10.6824   120.97801
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35429   -0.0343   0.48986   38.8791   -0.0297   4.47903   120.92249
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65750   0.00250   0.03569   38.7515   0.00214   0.32248   120.99313
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94323   0.07677   1.09675   38.6089   0.06472   6.71729   120.06123
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2275   0.07253   1.03607   38.5347   0.06065   8.39209   120.94199
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4640   0.00597   0.08524   38.5524   0.00499   0.69046   120.96560
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6252   -0.0152   0.21688   38.5954   -0.0128   1.41427   120.33968
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7426   -0.2126   3.03785   35.6349   -0.1170   9.24891   118.33694
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1161   -0.1961   2.80123   35.6224   -0.1080   8.96769   118.69772
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4161   -0.2461   3.51564   35.6886   -0.1369   17.4831   122.60014
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7575   -0.1475   2.10702   35.6489   -0.0821   11.3619   122.97147
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5140   -0.0440   0.62926   35.9405   -0.0257   3.04642   121.93501
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2401   -0.1001   1.42978   36.2485   -0.0608   7.76945   122.24947
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0120   -0.0420   0.60058   36.4694   -0.0264   2.74282   120.93439
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5558   0.06416   0.91654   36.8160   0.04255   5.88735   122.20370
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2805   -0.0405   0.57839   37.2017   -0.0282   2.75512   120.40159
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0301   -0.1401   2.00104   37.2666   -0.0962   19.9630   123.57840
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3948   -0.1448   2.06886   37.2769   -0.0999   18.4234   123.00375
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7318   -0.1218   1.74020   37.2880   -0.0845   12.7501   122.36793
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0983   -0.1383   1.97592   37.3066   -0.0964   14.5462   122.29464
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5574   -0.2074   2.96262   37.2973   -0.1443   19.9651   122.03656
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8076   -0.2176   3.10910   37.2611   -0.1508   19.2679   121.76675
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0115   -0.2315   3.30661   37.2599   -0.1605   19.0418   121.45908
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6876   0.26243   3.74900   35.4057   0.14239   18.1877   123.15343
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9601   0.15995   2.28499   35.4127   0.08664   10.2763   122.42307
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1801   0.14989   2.14122   35.3983   0.08110   10.3598   122.77899
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4850   0.07504   1.07204   35.3734   0.04041   4.79292   122.19989
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7436   0.02636   0.37655   35.3593   0.01416   1.67999   122.13960
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9634   0.01664   0.23768   35.3453   0.00893   0.98817   121.56149
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2192   0.01083   0.15466   35.3099   0.00578   0.60019   120.95603
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5229   -0.0529   0.75501   35.2799   -0.0281   2.59220   119.65857
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7965   -0.0465   0.66440   35.2288   -0.0246   2.55120   120.90340
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0568   -0.0468   0.66917   35.1885   -0.0246   2.55793   120.88363
<-------------------------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   15.2818   -0.0618   0.88278   35.1747   -0.0325   3.17244   120.24736
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3581   0.00194   0.02772   35.1978   0.00104   0.11486   121.48125
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3343   -0.0143   0.20478   35.3173   -0.0077   0.75380   120.31775
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0874   0.08263   1.18038   35.4998   0.04586   4.23036   119.81506
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.5005   -0.1105   1.57819   32.4169   -0.0388   5.86282   124.00101
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1260   0.02396   0.34231   32.3161   0.00831   1.72535   127.27374
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2929   -0.0529   0.75558   32.3459   -0.0184   3.39456   126.14353
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3584   0.01162   0.16597   32.3619   0.00406   0.74887   125.96217
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4627   -0.0227   0.32439   32.3993   -0.0080   1.65646   126.64246
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5063   0.01370   0.19575   32.4334   0.00484   0.89386   125.75555
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4821   -0.0221   0.31591   32.5178   -0.0079   1.64458   126.45929
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4372   -0.1872   2.67435   32.6583   -0.0682   12.5894   125.64664
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2224   -0.1924   2.74814   32.8056   -0.0717   10.8216   123.94678
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8739   -0.1339   1.91337   32.9834   -0.0513   9.47282   125.51862
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4103   -0.0403   0.57610   33.1980   -0.0160   2.95326   125.41576
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7830   0.22702   3.24317   33.4158   0.09380   14.1598   123.98859
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2331   0.31695   4.52783   33.6837   0.13666   22.6925   124.56884
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6768   0.38319   5.47412   33.9762   0.17291   28.7122   124.44451
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1471   0.30295   4.32783   34.3384   0.14380   15.9185   121.32361
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5735   0.23654   3.37913   34.4697   0.11249   15.5664   123.93874
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9772   0.25277   3.61106   34.4852   0.12163   22.4416   124.72617

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 121 DATA:
      CHI^2 (WEIGHTED)=   2.2363
      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:   0.00377   0.00532
    q    :   0.00532   0.00818

*****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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22(6)           :Gruneisen parameter at Tref,Pref
       q:  1.43(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         4.96060  [NOT REFINED]
 Kpp     0        -0.42195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21559         -0.00001          0.06140          -0.00
 q       1         1.43327         -0.00002          0.09043          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.24 (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         4.96060  [NOT REFINED]
 Kpp     0        -0.42195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       118.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.21559         -0.00001          0.06140          -0.00
 q       1         1.43327         -0.00002          0.09043          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.24 (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   0.53625   0.00375       INF   49.2983   0.01134   4.38109   1364614.4
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45555   0.00445   0.14820   46.8911   0.01014   3.58234   1109.2046
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64872   -0.0087   0.21803   44.5589   -0.0150   4.45674   623.50403
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20150   -0.0515   0.85835   42.2964   -0.0671   21.4348   277.32776
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07642   -0.0464   0.77359   40.1499   -0.0463   12.2074   276.65729
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88897   -0.0590   0.98278   38.5287   -0.0478   16.5290   276.79367
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0216   -0.0116   0.38602   36.9353   -0.0076   2.01194   1071.6050
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8614   -0.0214   0.35596   35.8175   -0.0121   4.01731   275.61288
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4948   -0.0048   0.08025   34.9373   -0.0024   0.71715   274.33890
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8728   -0.0128   0.42715   34.2800   -0.0059   1.99212   1061.9960
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9817   -0.0117   0.19493   33.3733   -0.0047   1.37358   272.27521
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6515   0.05847   0.73087   32.7050   0.02145   6.71930   154.42236
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1884   0.00159       INF   32.1834   0.00054   0.15508   9447.5225
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4885   0.00152   0.05080   31.4448   0.00047   0.14862   993.75934
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.3142   0.02577   0.85888   30.9047   0.00723   2.18308   961.84985
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.1090   -0.0590   2.95115   30.4419   -0.0154   4.12659   1653.5883
 17  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39895   0.03105   0.44353   45.7013   0.06213   9.37960   114.89280
 18  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60553   0.05447   0.77808   45.6519   0.10910   16.4696   114.77329
 19  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79154   0.03846   0.54938   45.7229   0.07786   9.94558   114.60603
 20  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93649   0.03351   0.47871   45.8568   0.06921   8.83997   114.44456
 21  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90839   0.05161   0.73730   46.3154   0.11347   13.4585   113.92909
 22  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96489   -0.0149   0.21272   46.8055   -0.0346   3.02287   113.45816
 23  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89642   0.02358   0.33693   47.3818   0.05939   4.10895   112.71245
 24  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.84137   0.04863   0.69469   48.0081   0.13347   8.86545   112.09977
 25  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05712   -0.0271   0.38748   41.6815   -0.0330   4.21631   118.68508
 26  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30564   -0.0256   0.36635   41.6169   -0.0310   3.96439   118.57710
 27  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43443   -0.0344   0.49186   41.7112   -0.0422   6.37707   118.56394
 28  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53536   -0.0554   0.79090   41.8575   -0.0693   10.4542   118.38568
 29  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58160   -0.0416   0.59423   42.0331   -0.0534   7.38703   118.09151
 30  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54991   0.01009   0.14416   42.2668   0.01343   1.59266   117.63667
 31  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49124   0.04876   0.69660   42.5642   0.06778   7.50295   117.23064
 32  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42503   0.06497   0.92807   42.9183   0.09483   11.2477   116.95199
 33  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36932   0.07068   1.00977   43.2912   0.10855   12.0165   116.53568
 34  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25862   0.18138   2.59110   43.6050   0.29401   28.7186   115.97296
 35  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24719   0.09281   1.32589   38.4215   0.07504   5.93388   119.24609
 36  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17458   0.12542   1.79170   38.6090   0.10430   10.1877   120.13260
 37  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19686   0.10314   1.47348   38.7684   0.08764   10.3948   120.60924
 38  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18106   0.10894   1.55634   38.9406   0.09489   13.1313   120.75453
 39  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12951   0.12049   1.72123   39.1442   0.10807   16.3135   120.66951
 40  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05993   0.11007   1.57247   39.3911   0.10210   15.4129   120.41722
 41  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98453   0.11547   1.64950   39.6377   0.11086   18.4086   120.28191
 42  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84601   0.13399   1.91413   39.9430   0.13431   18.5858   119.73092
 43  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54548   0.22452   3.20747   40.3563   0.23952   30.5944   119.15090
 44  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28480   0.24520   3.50281   40.8284   0.27930   30.9197   118.48531
 45  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10786   0.18214   2.60201   41.3335   0.22107   24.4725   118.11273
 46  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89530   0.05470   0.78139   42.0061   0.07185   5.68140   117.04797
 47  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.62022   0.08978   1.28262   42.6032   0.12809   11.8162   116.86224
 48  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.01103   -0.0810   1.15752   40.6533   -0.0864   11.0302   119.66504
 49  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26820   -0.0882   1.26002   40.5942   -0.0935   11.9404   119.54639
 50  1    6.32000   0.07000   700.000   30.0000   40.4537   0.00783   6.50756   -0.1876   2.67935   40.6531   -0.1994   25.4665   119.47926
<-------------------------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   6.75928   -0.2293   3.27538   40.6372   -0.2431   28.8326   119.33150
 52  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01943   -0.2594   3.70617   40.5999   -0.2738   34.9764   119.46835
 53  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24032   -0.2103   3.00461   40.5199   -0.2210   28.2254   119.45864
 54  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53672   -0.1567   2.23881   40.3564   -0.1622   20.7195   119.52585
 55  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85793   -0.1479   2.11322   40.2161   -0.1508   20.8678   119.74212
 56  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18620   -0.1462   2.08866   40.0778   -0.1468   22.1545   119.96634
 57  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42458   -0.0746   1.06543   39.9613   -0.0742   12.3281   120.10535
 58  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63381   0.09618   1.37407   39.7773   0.09472   15.7284   120.11343
 59  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77708   -0.0671   0.95829   39.9899   -0.0674   10.1674   119.94947
 60  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83422   -0.1242   1.77453   40.1888   -0.1277   19.2838   119.81855
 61  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91294   -0.2929   4.18482   40.4906   -0.3103   36.8050   119.34885
 62  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39997   -0.0800   1.14243   39.4643   -0.0735   15.2462   121.15543
 63  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61666   -0.0967   1.38089   39.4573   -0.0888   16.3830   120.95043
 64  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84874   -0.0687   0.98207   39.3953   -0.0629   11.5998   120.90373
 65  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08563   -0.0556   0.79466   39.3427   -0.0507   8.41152   120.76871
 66  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37674   -0.1167   1.66772   39.3086   -0.1057   17.5509   120.81402
 67  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67208   -0.0821   1.17254   39.1842   -0.0734   12.1900   120.86907
 68  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02316   -0.0732   1.04521   39.0348   -0.0643   10.6824   120.97962
 69  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35429   -0.0343   0.48985   38.8791   -0.0297   4.47903   120.92249
 70  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65750   0.00250   0.03569   38.7515   0.00214   0.32306   120.99334
 71  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94323   0.07677   1.09675   38.6089   0.06472   6.71729   120.06282
 72  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2275   0.07253   1.03609   38.5346   0.06065   8.39262   120.94221
 73  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4640   0.00597   0.08526   38.5524   0.00499   0.69098   120.96560
 74  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6252   -0.0152   0.21688   38.5954   -0.0128   1.41469   120.33838
 75  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7426   -0.2126   3.03785   35.6349   -0.1170   9.24891   118.33780
 76  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1161   -0.1961   2.80124   35.6224   -0.1080   8.96769   118.69920
 77  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4161   -0.2461   3.51565   35.6886   -0.1369   17.4831   122.60291
 78  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7575   -0.1475   2.10705   35.6489   -0.0821   11.3619   122.97270
 79  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5140   -0.0441   0.62929   35.9405   -0.0257   3.04642   121.93620
 80  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2401   -0.1001   1.42980   36.2485   -0.0608   7.77043   122.25143
 81  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0120   -0.0420   0.60061   36.4694   -0.0264   2.74321   120.93637
 82  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5558   0.06416   0.91651   36.8160   0.04255   5.88787   122.20400
 83  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2805   -0.0405   0.57839   37.2017   -0.0282   2.75512   120.40273
 84  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0301   -0.1401   2.00104   37.2666   -0.0962   19.9630   123.57840
 85  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3948   -0.1448   2.06887   37.2769   -0.0999   18.4241   123.00397
 86  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7318   -0.1218   1.74020   37.2880   -0.0845   12.7501   122.36793
 87  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0983   -0.1383   1.97593   37.3066   -0.0964   14.5468   122.29464
 88  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5574   -0.2074   2.96263   37.2973   -0.1443   19.9662   122.03846
 89  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8076   -0.2176   3.10911   37.2611   -0.1508   19.2684   121.76801
 90  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0115   -0.2315   3.30663   37.2599   -0.1605   19.0418   121.46101
 91  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6876   0.26243   3.74900   35.4057   0.14239   18.1877   123.15502
 92  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9601   0.15995   2.28498   35.4127   0.08664   10.2763   122.42307
 93  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1801   0.14988   2.14119   35.3983   0.08110   10.3588   122.77940
 94  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4850   0.07504   1.07203   35.3734   0.04040   4.79201   122.19989
 95  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7436   0.02636   0.37654   35.3593   0.01416   1.67954   122.14117
 96  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9634   0.01664   0.23766   35.3452   0.00893   0.98860   121.56304
 97  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2192   0.01082   0.15462   35.3099   0.00578   0.60019   120.95757
 98  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5229   -0.0529   0.75504   35.2799   -0.0281   2.59220   119.66008
 99  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7965   -0.0465   0.66444   35.2288   -0.0246   2.55199   120.90340
100  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0568   -0.0468   0.66921   35.1885   -0.0246   2.55793   120.88467
<-------------------------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   15.2818   -0.0618   0.88283   35.1747   -0.0325   3.17319   120.24736
102  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3581   0.00194   0.02768   35.1978   0.00103   0.11444   121.48232
103  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3343   -0.0143   0.20484   35.3173   -0.0077   0.75417   120.31828
104  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0874   0.08262   1.18032   35.4998   0.04585   4.23001   119.81506
105  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.5005   -0.1105   1.57822   32.4169   -0.0388   5.86282   124.00301
106  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1260   0.02396   0.34229   32.3161   0.00831   1.72456   127.27374
107  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2929   -0.0529   0.75561   32.3459   -0.0184   3.39527   126.14128
108  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3584   0.01162   0.16594   32.3619   0.00406   0.74817   125.96122
109  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4627   -0.0227   0.32444   32.3993   -0.0080   1.65646   126.64330
110  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.5063   0.01370   0.19569   32.4334   0.00484   0.89386   125.75648
111  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4821   -0.0221   0.31599   32.5178   -0.0079   1.64537   126.45929
112  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4372   -0.1872   2.67440   32.6583   -0.0682   12.5894   125.64664
113  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2224   -0.1924   2.74819   32.8056   -0.0717   10.8216   123.94888
114  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8739   -0.1339   1.91342   32.9834   -0.0513   9.47282   125.52183
115  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4103   -0.0403   0.57616   33.1980   -0.0160   2.95326   125.42138
116  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7830   0.22702   3.24309   33.4158   0.09380   14.1604   123.98859
117  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2331   0.31694   4.52775   33.6837   0.13666   22.6925   124.56966
118  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6768   0.38318   5.47406   33.9762   0.17291   28.7122   124.44451
119  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1471   0.30294   4.32777   34.3384   0.14380   15.9189   121.32668
120  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5735   0.23654   3.37911   34.4697   0.11249   15.5664   123.94033
121  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9772   0.25277   3.61101   34.4852   0.12163   22.4416   124.72617

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 121 DATA:
      CHI^2 (WEIGHTED)=   2.2364
      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:   0.00377   0.00532
    q    :   0.00532   0.00818

*****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_anchor_rounding_example/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:  4.96060           :dK/dP: dimensionless
     Kpp: -0.4219            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  118.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.22(6)           :Gruneisen parameter at Tref,Pref
       q:  1.43(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_anchor_rounding_example/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>