***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/rbcl/weighted_all_lvp_precise_theta/run.mcr

***** Running macro

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


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


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


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



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

  THE 125 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   35.3469   0.00301
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271
 17  1    2.97000   0.07000   300.000   30.0000   32.3010   0.00602
 18  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361
 19  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361
 20  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361
 21  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422
 22  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361
 23  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422
 24  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542
 25  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964
 26  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422
 27  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422
 28  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422
 29  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422
 30  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422
 31  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482
 32  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602
 33  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602
 34  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723
 35  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843
 36  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482
 37  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422
 38  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361
 39  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361
 40  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361
 41  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301
 42  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301
 43  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361
 44  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422
 45  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542
 46  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542
 47  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723
 48  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903
 49  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422
 50  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422
 52  1    6.53000   0.07000   800.000   30.0000   30.3691   0.00422
 53  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422
 54  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422
 55  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422
 56  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422
 57  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422
 58  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422
 59  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422
 60  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422
 61  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422
 62  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482
 63  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301
 64  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301
 65  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301
 66  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301
 67  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301
 68  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301
 69  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301
 70  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301
 71  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361
 72  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361
 73  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422
 74  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422
 75  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422
 76  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422
 77  1    4.53000   0.07000   300.000   30.0000   31.1664   0.00662
 78  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723
 79  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542
 80  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422
 81  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361
 82  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301
 83  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361
 84  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422
 85  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602
 86  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602
 87  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361
 88  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361
 89  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361
 90  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422
 91  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662
 92  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361
 93  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361
 94  1    10.0300   0.07000   300.000   30.0000   27.9475   0.00241
 95  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301
 96  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301
 97  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301
 98  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301
 99  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301
100  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241
102  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241
103  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241
104  1    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241
105  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301
106  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301
107  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301
108  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301
109  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542
110  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542
111  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482
112  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542
113  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482
114  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422
115  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361
116  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361
117  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301
118  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301
119  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301
120  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301
121  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361
122  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422
123  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361
124  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181
125  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241

       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):36.25
          VALUE OF K0    (    10.000):19.89
          VALUE OF Kp    (     4.000):5.0
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  36.2500           :Reference pressure volume: units as volume data
      K0:  19.8900           :Bulk modulus: same units as pressure data
      Kp:  5.00000           :dK/dP: dimensionless
     Kpp: -0.2961            :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    (    36.250):36.25
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):177.04
    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):1.96
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.05

*****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:  36.2500           :Reference pressure volume: units as volume data
      K0:  19.8900           :Bulk modulus: same units as pressure data
      Kp:  5.00000           :dK/dP: dimensionless
     Kpp: -0.2961            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.05000           :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:  36.2500           :Reference pressure volume: units as volume data
      K0:  19.8900           :Bulk modulus: units are GPa
      Kp:  5.00000           :dK/dP: dimensionless
     Kpp: -0.2961            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.05000           :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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.8900           :Bulk modulus: units are GPa
      Kp:  5.00000           :dK/dP: dimensionless
     Kpp: -0.2961            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.05000           :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/rbcl/weighted_all_lvp_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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.8900           :Bulk modulus: units are GPa
      Kp:  5.00000           :dK/dP: dimensionless
     Kpp: -0.2961            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.05000           :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/rbcl/weighted_all_lvp_precise_theta/initial.eos


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


EOSFIT-7.6>list

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

  THE 125 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   35.3469   0.00301   0.53449   0.00551       INF   35.3383   0.00864   2.86951
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.44773   0.01227   0.40897   34.0458   0.01553   5.37241
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67015   -0.0302   0.75377   32.7142   -0.0304   8.01459
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20235   -0.0524   0.87253   31.3565   -0.0419   13.1195
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.06393   -0.0339   0.56550   30.0152   -0.0216   5.11326
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.90831   -0.0783   1.30519   28.9715   -0.0413   14.5949
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0353   -0.0253   0.84209   27.9223   -0.0111   4.17714
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.8927   -0.0527   0.87786   27.1735   -0.0201   6.95206
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4726   0.01742   0.29028   26.5770   0.00596   1.67863
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9183   -0.0583   1.94203   26.1277   -0.0183   6.19872
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   16.9978   -0.0278   0.46253   25.5029   -0.0077   3.47453
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6612   0.04878   0.60971   25.0387   0.01246   7.39095
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1553   0.03468       INF   24.6743   0.00824   4.27774
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4710   0.01899   0.63311   24.1554   0.00408   1.78198
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3382   0.00180   0.06008   23.7738   0.00036   0.15268
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1136   -0.0636   3.17831   23.4454   -0.0118   4.35247
 17  1    2.97000   0.07000   300.000   30.0000   32.3010   0.00602   3.06337   -0.0934   1.33392   32.3897   -0.0887   14.7295
 18  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36436   0.06564   0.93777   33.5138   0.07655   21.1845
 19  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58068   0.07932   1.13317   33.5566   0.09335   25.8361
 20  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.75657   0.07343   1.04893   33.6714   0.08811   24.3855
 21  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90097   0.06903   0.98612   33.8256   0.08504   20.1734
 22  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.85884   0.10116   1.44514   34.1760   0.13276   36.7409
 23  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.85889   0.09111   1.30161   34.5488   0.12727   30.1900
 24  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87532   0.04468   0.63830   34.9767   0.06673   12.3128
 25  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79500   0.09500   1.35709   35.4382   0.15445   16.0293
 26  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.97957   0.05044   0.72050   31.0788   0.03878   9.19989
 27  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.21445   0.06555   0.93639   31.0905   0.05058   11.9997
 28  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.33735   0.06265   0.89502   31.2038   0.04932   11.7002
 29  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.42553   0.05447   0.77817   31.3518   0.04398   10.4333
 30  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47295   0.06705   0.95790   31.5207   0.05581   13.2404
 31  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.46906   0.09094   1.29909   31.7291   0.07863   16.3207
 32  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.43629   0.10371   1.48160   31.9813   0.09378   15.5733
 33  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.41849   0.07151   1.02154   32.2735   0.06784   11.2652
 34  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38178   0.05822   0.83175   32.5812   0.05818   8.05056
 35  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33139   0.10861   1.55163   32.8540   0.11425   13.5512
 36  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.50512   -0.1651   2.35887   28.9776   -0.0869   18.0469
 37  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.31325   -0.0132   0.18924   29.1412   -0.0072   1.71754
 38  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.19374   0.10626   1.51805   29.2877   0.05995   16.5926
 39  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08008   0.20992   2.99890   29.4444   0.12247   33.8951
 40  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   7.99908   0.25092   3.58453   29.6238   0.15152   41.9341
 41  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.98525   0.18475   2.63925   29.8339   0.11544   38.3374
 42  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87077   0.22923   3.27465   30.0459   0.14914   49.5297
 43  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70037   0.27963   3.99465   30.2998   0.19093   52.8404
 44  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.49400   0.27600   3.94286   30.6294   0.19978   47.3917
 45  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.22607   0.30393   4.34188   31.0020   0.23545   43.4413
 46  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.00985   0.28015   4.00221   31.4006   0.23247   42.8920
 47  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.80651   0.14349   2.04988   31.9172   0.12900   17.8502
 48  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.59626   0.11374   1.62483   32.3872   0.11064   12.2483
 49  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02057   -0.0906   1.29390   30.4271   -0.0617   14.6335
 50  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28175   -0.1017   1.45355   30.4373   -0.0694   16.4642
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.54544   -0.2254   3.22056   30.5241   -0.1550   36.7742
 52  1    6.53000   0.07000   800.000   30.0000   30.3691   0.00422   6.81138   -0.2814   4.01966   30.5633   -0.1942   46.0746
 53  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.06964   -0.3096   4.42350   30.5889   -0.2144   50.8589
 54  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34054   -0.3105   4.43635   30.5865   -0.2150   51.0014
 55  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.64892   -0.2689   3.84165   30.5280   -0.1848   43.8480
 56  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96026   -0.2503   3.57516   30.4840   -0.1710   40.5582
 57  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.25573   -0.2157   3.08189   30.4404   -0.1466   34.7843
 58  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.52260   -0.1726   2.46575   30.4108   -0.1171   27.7671
 59  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71009   0.01991   0.28436   30.3339   0.01348   3.19754
 60  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.78481   -0.0748   1.06867   30.5314   -0.0521   12.3680
 61  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.78641   -0.0764   1.09151   30.7216   -0.0550   13.0576
 62  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.62948   -0.0095   0.13549   30.9863   -0.0072   1.49097
 63  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15152   -0.1115   1.59310   29.7134   -0.0670   22.2542
 64  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.37750   -0.0575   0.82146   29.7039   -0.0346   11.4939
 65  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.62648   -0.1065   1.52121   29.7433   -0.0644   21.3832
 66  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.88701   -0.1070   1.52866   29.7467   -0.0648   21.5093
 67  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.14386   -0.1139   1.62664   29.7564   -0.0690   22.9257
 68  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.43898   -0.1790   2.55684   29.7785   -0.1086   36.0627
 69  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.75646   -0.1665   2.37807   29.7396   -0.1004   33.3471
 70  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.09663   -0.1466   2.09468   29.6829   -0.0877   29.1252
 71  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.43844   -0.1184   1.69194   29.6208   -0.0702   19.4262
 72  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.76441   -0.1044   1.49156   29.5772   -0.0615   17.0117
 73  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0846   -0.0646   0.92239   29.5221   -0.0377   8.95194
 74  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3708   -0.0708   1.01155   29.5143   -0.0413   9.80392
 75  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6457   -0.1757   2.51041   29.5712   -0.1031   24.4469
 76  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7756   -0.1656   2.36510   29.6467   -0.0985   23.3588
 77  1    4.53000   0.07000   300.000   30.0000   31.1664   0.00662   4.39077   0.13923   1.98900   31.0592   0.10717   16.1788
 78  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9332   -0.4032   5.76030   27.1078   -0.1503   20.8008
 79  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2599   -0.3399   4.85638   27.1593   -0.1283   23.6701
 80  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.4972   -0.3272   4.67431   27.2666   -0.1260   29.9009
 81  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8242   -0.2142   3.05989   27.3017   -0.0834   23.0854
 82  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4212   0.04884   0.69768   27.5715   0.02019   6.70502
 83  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.0955   0.04450   0.63573   27.8229   0.01926   5.33150
 84  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7502   0.21977   3.13952   28.0145   0.09925   23.5438
 85  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5726   0.04739   0.67704   28.2973   0.02238   3.71579
 86  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1258   0.11425   1.63208   28.6105   0.05727   9.50991
 87  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.95419   -0.0642   0.91694   28.2102   -0.0296   8.19150
 88  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3291   -0.0791   1.13047   28.2881   -0.0370   10.2444
 89  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6832   -0.0732   1.04587   28.3683   -0.0348   9.62309
 90  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0675   -0.1075   1.53623   28.4553   -0.0518   12.2943
 91  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6154   -0.2654   3.79141   28.5243   -0.1287   19.4266
 92  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7837   -0.1937   2.76778   28.5370   -0.0945   26.1455
 93  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   11.9988   -0.2188   3.12583   28.5746   -0.1073   29.7023
 94  1    10.0300   0.07000   300.000   30.0000   27.9475   0.00241   9.95256   0.07744   1.10626   27.9135   0.03400   14.1163
 95  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7509   0.19910   2.84429   26.9513   0.07362   24.4491
 96  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9791   0.14095   2.01353   26.9853   0.05236   17.3881
 97  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2325   0.09747   1.39241   27.0049   0.03629   12.0519
 98  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4706   0.08942   1.27736   27.0175   0.03337   11.0840
 99  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.6931   0.07691   1.09876   27.0377   0.02881   9.56819
100  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9673   0.01272   0.18176   27.0581   0.00477   1.98110
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2562   -0.0262   0.37362   27.0637   -0.0098   4.07068
102  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5533   -0.0833   1.18942   27.0731   -0.0312   12.9674
103  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8635   -0.1135   1.62095   27.0675   -0.0425   17.6407
104  1    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241   15.1319   -0.1219   1.74096   27.0694   -0.0457   18.9519
105  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3166   -0.0966   1.38069   27.0902   -0.0364   12.0817
106  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4002   -0.0402   0.57413   27.1378   -0.0153   5.07833
107  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3167   0.00330   0.04718   27.2555   0.00129   0.42694
108  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1863   -0.0163   0.23300   27.4199   -0.0065   2.17462
109  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5860   -0.1960   2.80010   24.9414   -0.0489   9.02237
110  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1572   -0.0072   0.10319   24.8070   -0.0018   0.32552
111  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3015   -0.0615   0.87926   24.8486   -0.0151   3.13793
112  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4308   -0.0608   0.86831   24.8811   -0.0150   2.77449
113  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4796   -0.0396   0.56507   24.9289   -0.0099   2.05157
114  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4240   0.09601   1.37160   24.9748   0.02429   5.76119
115  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3318   0.12816   1.83089   25.0571   0.03298   9.12795
116  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2417   0.00826   0.11806   25.1800   0.00217   0.60177
117  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0014   0.02865   0.40929   25.3088   0.00772   2.56545
118  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6399   0.10007   1.42959   25.4603   0.02785   9.24767
119  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1494   0.22055   3.15078   25.6394   0.06375   21.1710
120  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.6997   0.31030   4.43287   25.8219   0.09315   30.9362
121  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2499   0.30007   4.28674   26.0421   0.09395   26.0019
122  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7332   0.32678   4.66826   26.2818   0.10722   25.4355
123  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.1892   0.26076   3.72508   26.5740   0.09026   24.9804
124  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5480   0.26197   3.74248   26.3084   0.08600   47.6024
125  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0881   0.14194   2.02776   26.5380   0.04857   20.1626

EOSFIT-7.6>fit
     125 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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.8900           :Bulk modulus: units are GPa
      Kp:  5.00000           :dK/dP: dimensionless
     Kpp: -0.2961            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96000           :Gruneisen parameter at Tref,Pref
       q:  1.05000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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

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





   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        36.25000  [NOT REFINED]
 K0      1        19.92740          0.03740          0.08553           0.44
 Kp      1         4.99372         -0.00628          0.02375          -0.26
 Kpp     0        -0.29457  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96356          0.00356          0.04226           0.08
 q       1         1.05950          0.00950          0.08995           0.11
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.48 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        36.25000  [NOT REFINED]
 K0      1        19.92706         -0.00034          0.08476          -0.00
 Kp      1         4.99382          0.00010          0.02347           0.00
 Kpp     0        -0.29459  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96358          0.00002          0.04192           0.00
 q       1         1.05945         -0.00005          0.08907          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.43 (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        36.25000  [NOT REFINED]
 K0      1        19.92706         -0.00034          0.08476          -0.00
 Kp      1         4.99382          0.00010          0.02347           0.00
 Kpp     0        -0.29459  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96358          0.00002          0.04192           0.00
 q       1         1.05945         -0.00005          0.08907          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.43 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 125 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   35.3469   0.00301   0.53545   0.00455       INF   35.3398   0.00713   2.36909   271322.19
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45015   0.00985   0.32826   34.0488   0.01245   4.30611   1104.6765
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67429   -0.0343   0.85713   32.7184   -0.0345   9.10553   619.49249
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20833   -0.0583   0.97210   31.3613   -0.0466   14.6057   276.54538
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07179   -0.0418   0.69647   30.0202   -0.0265   6.29373   274.40271
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91774   -0.0877   1.46228   28.9765   -0.0463   16.3469   275.55435
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0462   -0.0362   1.20678   27.9271   -0.0159   5.98606   1067.7269
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.9047   -0.0647   1.07861   27.1781   -0.0247   8.54096   273.39810
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4854   0.00456   0.07607   26.5814   0.00156   0.43965   269.70898
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9318   -0.0718   2.39169   26.1319   -0.0225   7.63237   1011.2006
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0120   -0.0420   0.70025   25.5069   -0.0117   5.26016   272.93787
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6760   0.03401   0.42508   25.0424   0.00869   5.15353   155.19450
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1705   0.01954       INF   24.6779   0.00464   2.40808   15282.813
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4866   0.00340   0.11323   24.1588   0.00073   0.32006   986.06915
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3541   -0.0141   0.46838   23.7769   -0.0028   1.18730   961.68292
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1296   -0.0796   3.97902   23.4484   -0.0148   5.45045   1629.8004
 17  1    2.97000   0.07000   300.000   30.0000   32.3010   0.00602   3.06801   -0.0980   1.40014   32.3940   -0.0930   15.4472   89.951721
 18  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36793   0.06207   0.88673   33.5180   0.07232   20.0137   88.342865
 19  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58448   0.07552   1.07879   33.5611   0.08881   24.5777   88.095207
 20  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76058   0.06942   0.99171   33.6763   0.08325   23.0395   87.930496
 21  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90516   0.06484   0.92628   33.8308   0.07983   18.9382   87.787468
 22  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86306   0.09694   1.38493   34.1816   0.12716   35.1911   87.676826
 23  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86322   0.08678   1.23974   34.5549   0.12117   28.7448   87.551720
 24  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87983   0.04017   0.57387   34.9834   0.05999   11.0691   87.420570
 25  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79968   0.09032   1.29030   35.4458   0.14684   15.2399   87.138016
 26  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98601   0.04399   0.62846   31.0838   0.03382   8.02259   88.876297
 27  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22097   0.05903   0.84331   31.0956   0.04554   10.8025   88.566376
 28  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34385   0.05615   0.80221   31.2089   0.04419   10.4822   88.361771
 29  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43200   0.04800   0.68577   31.3571   0.03875   9.19174   88.219475
 30  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47938   0.06062   0.86605   31.5260   0.05045   11.9671   88.109695
 31  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47544   0.08456   1.20794   31.7347   0.07309   15.1710   87.962196
 32  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44264   0.09736   1.39092   31.9871   0.08803   14.6174   87.764221
 33  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42485   0.06515   0.93067   32.2795   0.06180   10.2624   87.709503
 34  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38818   0.05182   0.74028   32.5876   0.05178   7.16585   87.534843
 35  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33787   0.10213   1.45901   32.8608   0.10744   12.7436   87.368179
 36  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51443   -0.1744   2.49188   28.9824   -0.0918   19.0604   89.154305
 37  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32217   -0.0222   0.31673   29.1460   -0.0121   2.87222   88.896217
 38  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20235   0.09765   1.39498   29.2926   0.05508   15.2433   88.758026
 39  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08841   0.20159   2.87980   29.4493   0.11759   32.5433   88.578163
 40  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00719   0.24281   3.46870   29.6287   0.14661   40.5743   88.450150
 41  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99320   0.17680   2.52575   29.8388   0.11046   36.6860   88.434082
 42  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87853   0.22147   3.16386   30.0509   0.14408   47.8498   88.343178
 43  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70795   0.27205   3.88643   30.3049   0.18575   51.4078   88.191605
 44  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50142   0.26858   3.83686   30.6347   0.19442   46.1203   88.046951
 45  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23336   0.29664   4.23773   31.0076   0.22982   42.4035   87.830696
 46  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01708   0.27292   3.89884   31.4066   0.22651   41.7916   87.782051
 47  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81376   0.13624   1.94633   31.9237   0.12252   16.9536   87.517624
 48  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60359   0.10641   1.52021   32.3943   0.10357   11.4649   87.256546
 49  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02796   -0.0980   1.39947   30.4321   -0.0667   15.8212   89.037277
 50  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28917   -0.1092   1.55962   30.4423   -0.0744   17.6596   88.705902
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55290   -0.2329   3.32716   30.5292   -0.1601   37.9791   88.504890
 52  1    6.53000   0.07000   800.000   30.0000   30.3691   0.00422   6.81888   -0.2889   4.12682   30.5684   -0.1994   47.2903   88.373024
 53  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07718   -0.3172   4.53115   30.5940   -0.2196   52.0850   88.280388
 54  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34812   -0.3181   4.54461   30.5917   -0.2202   52.2380   88.215660
 55  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65656   -0.2766   3.95079   30.5332   -0.1901   45.0900   88.169792
 56  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96796   -0.2580   3.68512   30.4893   -0.1762   41.8051   88.136314
 57  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26348   -0.2235   3.19253   30.4457   -0.1519   36.0340   88.110161
 58  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53038   -0.1804   2.57688   30.4161   -0.1223   29.0222   88.085548
 59  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71788   0.01212   0.17309   30.3392   0.00821   1.94739   88.062279
 60  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79259   -0.0826   1.17979   30.5368   -0.0576   13.6571   88.033264
 61  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79418   -0.0842   1.20260   30.7272   -0.0607   14.3910   87.998909
 62  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63727   -0.0173   0.24666   30.9922   -0.0131   2.71629   87.881218
 63  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15984   -0.1198   1.71193   29.7184   -0.0720   23.9056   89.374481
 64  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38577   -0.0658   0.93958   29.7089   -0.0396   13.1421   89.011383
 65  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63472   -0.1147   1.63889   29.7483   -0.0694   23.0327   88.791344
 66  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89522   -0.1152   1.64602   29.7516   -0.0697   23.1556   88.647896
 67  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15206   -0.1221   1.74367   29.7613   -0.0740   24.5720   88.547707
 68  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44717   -0.1872   2.67383   29.7834   -0.1135   37.7090   88.480148
 69  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76466   -0.1747   2.49515   29.7445   -0.1053   34.9871   88.433205
 70  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10483   -0.1548   2.21190   29.6878   -0.0926   30.7544   88.399216
 71  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44664   -0.1266   1.80919   29.6257   -0.0751   20.7723   88.285210
 72  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77261   -0.1126   1.60867   29.5820   -0.0663   18.3483   88.263641
 73  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0927   -0.0727   1.03925   29.5269   -0.0425   10.0872   88.139343
 74  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3790   -0.0790   1.12799   29.5191   -0.0461   10.9342   88.123734
 75  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6538   -0.1838   2.62634   29.5760   -0.1078   25.5826   88.108994
 76  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7836   -0.1736   2.48028   29.6515   -0.1033   24.5044   88.093147
 77  1    4.53000   0.07000   300.000   30.0000   31.1664   0.00662   4.39695   0.13305   1.90070   31.0640   0.10235   15.4512   90.214577
 78  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9450   -0.4150   5.92907   27.1122   -0.1547   21.4086   87.487106
 79  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2712   -0.3512   5.01668   27.1635   -0.1325   24.4503   88.082581
 80  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5078   -0.3378   4.82603   27.2707   -0.1301   30.8723   88.430901
 81  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8343   -0.2243   3.20390   27.3056   -0.0874   24.1749   88.525833
 82  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4306   0.03943   0.56335   27.5753   0.01630   5.41469   88.614555
 83  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1046   0.03542   0.50599   27.8268   0.01534   4.24461   88.396233
 84  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7590   0.21098   3.01397   28.0185   0.09529   22.6059   88.185547
 85  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5812   0.03883   0.55467   28.3014   0.01834   3.04529   87.530693
 86  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1341   0.10591   1.51295   28.6147   0.05310   8.81788   87.585625
 87  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96443   -0.0744   1.06331   28.2149   -0.0343   9.49693   89.588120
 88  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3390   -0.0890   1.27144   28.2927   -0.0416   11.5203   88.910278
 89  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6927   -0.0827   1.18164   28.3729   -0.0393   10.8715   88.622581
 90  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0767   -0.1167   1.66736   28.4597   -0.0563   13.3449   88.316505
 91  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6243   -0.2743   3.91895   28.5286   -0.1330   20.0814   87.359718
 92  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7925   -0.2025   2.89311   28.5413   -0.0988   27.3326   88.363068
 93  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0074   -0.2274   3.24921   28.5788   -0.1116   30.8794   88.340889
 94  1    10.0300   0.07000   300.000   30.0000   27.9475   0.00241   9.96345   0.06655   0.95075   27.9183   0.02922   12.1305   92.331230
 95  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7626   0.18737   2.67670   26.9557   0.06927   23.0067   89.989067
 96  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9905   0.12948   1.84975   26.9895   0.04809   15.9717   89.516624
 97  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2437   0.08626   1.23227   27.0091   0.03212   10.6679   89.229027
 98  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4815   0.07847   1.12095   27.0216   0.02929   9.72655   89.041649
 99  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7038   0.06623   0.94611   27.0417   0.02481   8.23922   88.907593
100  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9777   0.00228   0.03262   27.0620   0.00086   0.35631   88.999298
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2664   -0.0364   0.51932   27.0675   -0.0136   5.65983   88.930077
102  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5632   -0.0932   1.33164   27.0768   -0.0350   14.5194   88.877846
103  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8732   -0.1232   1.75969   27.0711   -0.0461   19.1538   88.840858
104  1    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241   15.1413   -0.1313   1.87611   27.0730   -0.0492   20.4270   88.806694
105  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3258   -0.1058   1.51209   27.0937   -0.0399   13.2346   88.594360
106  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4091   -0.0491   0.70170   27.1412   -0.0187   6.21030   88.569046
107  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3254   -0.0054   0.07658   27.2589   -0.0021   0.69362   88.544357
108  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1947   -0.0247   0.35327   27.4233   -0.0099   3.29708   88.519600
109  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5987   -0.2087   2.98143   24.9446   -0.0521   9.60866   86.496246
110  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1713   -0.0213   0.30490   24.8104   -0.0052   0.96178   87.512589
111  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3152   -0.0752   1.07416   24.8520   -0.0185   3.83472   87.767090
112  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4439   -0.0739   1.05637   24.8843   -0.0183   3.37556   86.694748
113  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4922   -0.0522   0.74618   24.9321   -0.0131   2.70917   87.273926
114  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4362   0.08382   1.19749   24.9779   0.02120   5.03001   87.836906
115  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3435   0.11646   1.66364   25.0601   0.02997   8.29550   88.319641
116  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2530   -0.0030   0.04251   25.1830  -0.00078   0.21537   88.263741
117  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0121   0.01788   0.25537   25.3117   0.00482   1.60135   88.671066
118  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6503   0.08974   1.28204   25.4631   0.02498   8.29497   88.638718
119  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1593   0.21066   3.00947   25.6422   0.06091   20.2272   88.619370
120  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7092   0.30082   4.29737   25.8248   0.09032   29.9974   88.601051
121  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2590   0.29096   4.15658   26.0450   0.09113   25.2196   88.274796
122  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7420   0.31801   4.54303   26.2846   0.10437   24.7591   87.954163
123  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.1977   0.25230   3.60423   26.5769   0.08736   24.1781   88.297012
124  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5605   0.24948   3.56394   26.3125   0.08190   45.3304   90.528023
125  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0980   0.13202   1.88593   26.5414   0.04518   18.7547   88.891541

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 125 DATA:
      CHI^2 (WEIGHTED)=   2.4311
      MAXIMUM DELTA-PRESSURE=-0.415


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -99.3     -19.2       1.0
    Kp   :     -99.3     100.0      19.9       0.6
    Gamm0:     -19.2      19.9     100.0      92.2
    q    :       1.0       0.6      92.2     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00718  -0.00197  -0.00068   0.00007
    Kp   :  -0.00197   0.00055   0.00020   0.00001
    Gamm0:  -0.00068   0.00020   0.00176   0.00344
    q    :   0.00007   0.00001   0.00344   0.00793

*****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
     125 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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.93(8)          :Bulk modulus: units are GPa
      Kp:  4.99(2)           :dK/dP: dimensionless
     Kpp: -0.2946            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96(4)           :Gruneisen parameter at Tref,Pref
       q:  1.06(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:     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        36.25000  [NOT REFINED]
 K0      1        19.92707          0.00001          0.08476           0.00
 Kp      1         4.99383          0.00000          0.02347           0.00
 Kpp     0        -0.29459  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96359          0.00001          0.04192           0.00
 q       1         1.05948          0.00003          0.08907           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.43 (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        36.25000  [NOT REFINED]
 K0      1        19.92707          0.00001          0.08476           0.00
 Kp      1         4.99383          0.00000          0.02347           0.00
 Kpp     0        -0.29459  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       177.03999  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.96359          0.00001          0.04192           0.00
 q       1         1.05948          0.00003          0.08907           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.43 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 125 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   35.3469   0.00301   0.53545   0.00455       INF   35.3398   0.00713   2.36909   271339.03
  2  1    1.46000   0.03000   300.000   0.00000   34.0613   0.00289   1.45015   0.00985   0.32823   34.0488   0.01245   4.30743   1104.6759
  3  1    2.64000   0.04000   300.000   0.00000   32.6838   0.00379   2.67429   -0.0343   0.85717   32.7184   -0.0345   9.10553   619.49182
  4  1    4.15000   0.06000   300.000   0.00000   31.3146   0.00319   4.20833   -0.0583   0.97214   31.3613   -0.0466   14.6063   276.54507
  5  1    6.03000   0.06000   300.000   0.00000   29.9937   0.00422   6.07179   -0.0418   0.69652   30.0202   -0.0265   6.29509   274.40320
  6  1    7.83000   0.06000   300.000   0.00000   28.9302   0.00283   7.91774   -0.0877   1.46238   28.9765   -0.0463   16.3490   275.55475
  7  1    10.0100   0.03000   300.000   0.00000   27.9112   0.00265   10.0462   -0.0362   1.20697   27.9271   -0.0159   5.98534   1067.7401
  8  1    11.8400   0.06000   300.000   0.00000   27.1534   0.00289   11.9047   -0.0647   1.07873   27.1781   -0.0247   8.54293   273.39700
  9  1    13.4900   0.06000   300.000   0.00000   26.5829   0.00355   13.4854   0.00456   0.07593   26.5814   0.00156   0.43965   269.70755
 10  1    14.8600   0.03000   300.000   0.00000   26.1094   0.00295   14.9318   -0.0718   2.39204   26.1319   -0.0225   7.63366   1011.2557
 11  1    16.9700   0.06000   300.000   0.00000   25.4952   0.00223   17.0120   -0.0420   0.70047   25.5069   -0.0117   5.26102   272.94012
 12  1    18.7100   0.08000   300.000   0.00000   25.0511   0.00169   18.6760   0.03399   0.42493   25.0425   0.00869   5.15127   155.19389
 13  1    20.1900   0.00000   300.000   0.00000   24.6826   0.00193   20.1705   0.01952       INF   24.6780   0.00464   2.40610   15297.238
 14  1    22.4900   0.03000   300.000   0.00000   24.1595   0.00229   22.4866   0.00338   0.11266   24.1588   0.00073   0.31839   986.06915
 15  1    24.3400   0.03000   300.000   0.00000   23.7741   0.00235   24.3541   -0.0141   0.46902   23.7769   -0.0028   1.18974   961.64117
 16  1    26.0500   0.02000   300.000   0.00000   23.4336   0.00271   26.1296   -0.0796   3.97997   23.4484   -0.0148   5.45256   1629.3561
 17  1    2.97000   0.07000   300.000   30.0000   32.3010   0.00602   3.06801   -0.0980   1.40016   32.3940   -0.0930   15.4472   89.950508
 18  1    2.43000   0.07000   500.000   30.0000   33.5903   0.00361   2.36793   0.06207   0.88670   33.5180   0.07231   20.0127   88.341675
 19  1    2.66000   0.07000   600.000   30.0000   33.6499   0.00361   2.58449   0.07551   1.07874   33.5611   0.08881   24.5777   88.094032
 20  1    2.83000   0.07000   700.000   30.0000   33.7595   0.00361   2.76058   0.06942   0.99165   33.6763   0.08324   23.0374   87.929604
 21  1    2.97000   0.07000   800.000   30.0000   33.9107   0.00422   2.90516   0.06484   0.92622   33.8308   0.07983   18.9364   87.785660
 22  1    2.96000   0.07000   900.000   30.0000   34.3087   0.00361   2.86306   0.09694   1.38485   34.1816   0.12716   35.1911   87.675354
 23  1    2.95000   0.07000   1000.00   30.0000   34.6761   0.00422   2.86322   0.08678   1.23965   34.5549   0.12117   28.7439   87.550537
 24  1    2.92000   0.07000   1100.00   30.0000   35.0434   0.00542   2.87984   0.04016   0.57376   34.9835   0.05997   11.0649   87.419670
 25  1    2.89000   0.07000   1200.00   30.0000   35.5927   0.00964   2.79969   0.09031   1.29016   35.4458   0.14683   15.2383   87.137138
 26  1    5.03000   0.07000   500.000   30.0000   31.1176   0.00422   4.98601   0.04399   0.62842   31.0838   0.03382   8.02168   88.875145
 27  1    5.28000   0.07000   600.000   30.0000   31.1411   0.00422   5.22097   0.05903   0.84327   31.0956   0.04554   10.8021   88.565102
 28  1    5.40000   0.07000   700.000   30.0000   31.2531   0.00422   5.34385   0.05615   0.80217   31.2089   0.04419   10.4826   88.360023
 29  1    5.48000   0.07000   800.000   30.0000   31.3958   0.00422   5.43200   0.04800   0.68574   31.3571   0.03874   9.19039   88.217178
 30  1    5.54000   0.07000   900.000   30.0000   31.5765   0.00422   5.47938   0.06062   0.86601   31.5260   0.05045   11.9676   88.108475
 31  1    5.56000   0.07000   1000.00   30.0000   31.8077   0.00482   5.47545   0.08455   1.20789   31.7347   0.07309   15.1710   87.960968
 32  1    5.54000   0.07000   1100.00   30.0000   32.0751   0.00602   5.44264   0.09736   1.39087   31.9871   0.08802   14.6161   87.762512
 33  1    5.49000   0.07000   1200.00   30.0000   32.3413   0.00602   5.42486   0.06514   0.93062   32.2795   0.06179   10.2612   87.707741
 34  1    5.44000   0.07000   1300.00   30.0000   32.6394   0.00723   5.38819   0.05181   0.74019   32.5876   0.05178   7.16479   87.533623
 35  1    5.44000   0.07000   1400.00   30.0000   32.9682   0.00843   5.33788   0.10212   1.45891   32.8608   0.10744   12.7431   87.366364
 36  1    8.34000   0.07000   500.000   30.0000   28.8906   0.00482   8.51443   -0.1744   2.49194   28.9824   -0.0918   19.0604   89.152824
 37  1    8.30000   0.07000   600.000   30.0000   29.1339   0.00422   8.32217   -0.0222   0.31677   29.1460   -0.0121   2.87177   88.895142
 38  1    8.30000   0.07000   700.000   30.0000   29.3477   0.00361   8.20235   0.09765   1.39495   29.2926   0.05508   15.2433   88.755638
 39  1    8.29000   0.07000   800.000   30.0000   29.5669   0.00361   8.08842   0.20158   2.87977   29.4493   0.11758   32.5422   88.576973
 40  1    8.25000   0.07000   900.000   30.0000   29.7753   0.00361   8.00719   0.24281   3.46868   29.6287   0.14660   40.5738   88.447853
 41  1    8.17000   0.07000   1000.00   30.0000   29.9493   0.00301   7.99320   0.17680   2.52572   29.8388   0.11046   36.6860   88.432220
 42  1    8.10000   0.07000   1100.00   30.0000   30.1950   0.00301   7.87853   0.22147   3.16383   30.0509   0.14408   47.8486   88.341354
 43  1    7.98000   0.07000   1200.00   30.0000   30.4907   0.00361   7.70795   0.27205   3.88641   30.3050   0.18575   51.4067   88.190460
 44  1    7.77000   0.07000   1300.00   30.0000   30.8291   0.00422   7.50142   0.26858   3.83682   30.6347   0.19442   46.1194   88.045769
 45  1    7.53000   0.07000   1400.00   30.0000   31.2374   0.00542   7.23336   0.29664   4.23770   31.0076   0.22982   42.4035   87.829468
 46  1    7.29000   0.07000   1500.00   30.0000   31.6331   0.00542   7.01709   0.27291   3.89878   31.4066   0.22650   41.7909   87.779793
 47  1    6.95000   0.07000   1600.00   30.0000   32.0462   0.00723   6.81376   0.13624   1.94627   31.9237   0.12251   16.9531   87.515869
 48  1    6.71000   0.07000   1700.00   30.0000   32.4979   0.00903   6.60359   0.10641   1.52011   32.3943   0.10356   11.4641   87.255447
 49  1    5.93000   0.07000   500.000   30.0000   30.3654   0.00422   6.02797   -0.0980   1.39950   30.4321   -0.0667   15.8217   89.035477
 50  1    6.18000   0.07000   600.000   30.0000   30.3678   0.00422   6.28918   -0.1092   1.55966   30.4423   -0.0744   17.6591   88.704697
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    6.32000   0.07000   700.000   30.0000   30.3691   0.00422   6.55290   -0.2329   3.32720   30.5292   -0.1601   37.9800   88.502655
 52  1    6.53000   0.07000   800.000   30.0000   30.3691   0.00422   6.81888   -0.2889   4.12686   30.5684   -0.1994   47.2908   88.370735
 53  1    6.76000   0.07000   900.000   30.0000   30.3745   0.00422   7.07718   -0.3172   4.53117   30.5940   -0.2196   52.0869   88.279152
 54  1    7.03000   0.07000   1000.00   30.0000   30.3715   0.00422   7.34812   -0.3181   4.54463   30.5917   -0.2202   52.2393   88.213882
 55  1    7.38000   0.07000   1100.00   30.0000   30.3432   0.00422   7.65656   -0.2766   3.95081   30.5332   -0.1901   45.0905   88.168518
 56  1    7.71000   0.07000   1200.00   30.0000   30.3130   0.00422   7.96796   -0.2580   3.68515   30.4893   -0.1762   41.8056   88.133904
 57  1    8.04000   0.07000   1300.00   30.0000   30.2938   0.00422   8.26348   -0.2235   3.19255   30.4457   -0.1519   36.0349   88.107796
 58  1    8.35000   0.07000   1400.00   30.0000   30.2938   0.00422   8.53038   -0.1804   2.57690   30.4161   -0.1223   29.0231   88.085457
 59  1    8.73000   0.07000   1500.00   30.0000   30.3474   0.00422   8.71788   0.01212   0.17308   30.3392   0.00820   1.94603   88.059822
 60  1    8.71000   0.07000   1600.00   30.0000   30.4793   0.00422   8.79259   -0.0826   1.17979   30.5368   -0.0576   13.6575   88.032074
 61  1    8.71000   0.07000   1700.00   30.0000   30.6665   0.00422   8.79418   -0.0842   1.20261   30.7272   -0.0607   14.3923   87.997803
 62  1    8.62000   0.07000   1800.00   30.0000   30.9791   0.00482   8.63727   -0.0173   0.24670   30.9922   -0.0131   2.71709   87.878944
 63  1    7.04000   0.07000   500.000   30.0000   29.6464   0.00301   7.15984   -0.1198   1.71197   29.7184   -0.0720   23.9069   89.372635
 64  1    7.32000   0.07000   600.000   30.0000   29.6693   0.00301   7.38577   -0.0658   0.93961   29.7089   -0.0396   13.1434   89.009537
 65  1    7.52000   0.07000   700.000   30.0000   29.6789   0.00301   7.63473   -0.1147   1.63893   29.7483   -0.0694   23.0346   88.789513
 66  1    7.78000   0.07000   800.000   30.0000   29.6819   0.00301   7.89522   -0.1152   1.64606   29.7516   -0.0697   23.1556   88.645622
 67  1    8.03000   0.07000   900.000   30.0000   29.6873   0.00301   8.15206   -0.1221   1.74371   29.7613   -0.0740   24.5720   88.545319
 68  1    8.26000   0.07000   1000.00   30.0000   29.6699   0.00301   8.44717   -0.1872   2.67384   29.7834   -0.1136   37.7109   88.477699
 69  1    8.59000   0.07000   1100.00   30.0000   29.6392   0.00301   8.76466   -0.1747   2.49515   29.7445   -0.1054   34.9884   88.430817
 70  1    8.95000   0.07000   1200.00   30.0000   29.5952   0.00301   9.10483   -0.1548   2.21190   29.6878   -0.0926   30.7544   88.398026
 71  1    9.32000   0.07000   1300.00   30.0000   29.5506   0.00361   9.44664   -0.1266   1.80917   29.6257   -0.0751   20.7728   88.282829
 72  1    9.66000   0.07000   1400.00   30.0000   29.5157   0.00361   9.77261   -0.1126   1.60866   29.5820   -0.0663   18.3488   88.260162
 73  1    10.0200   0.07000   1500.00   30.0000   29.4844   0.00422   10.0927   -0.0727   1.03922   29.5269   -0.0425   10.0872   88.136765
 74  1    10.3000   0.07000   1600.00   30.0000   29.4730   0.00422   10.3790   -0.0790   1.12795   29.5191   -0.0461   10.9342   88.122345
 75  1    10.4700   0.07000   1700.00   30.0000   29.4681   0.00422   10.6538   -0.1838   2.62631   29.5760   -0.1078   25.5817   88.106728
 76  1    10.6100   0.07000   1800.00   30.0000   29.5482   0.00422   10.7836   -0.1736   2.48026   29.6515   -0.1033   24.5030   88.090996
 77  1    4.53000   0.07000   300.000   30.0000   31.1664   0.00662   4.39695   0.13305   1.90067   31.0640   0.10235   15.4503   90.212692
 78  1    12.5300   0.07000   500.000   30.0000   26.9575   0.00723   12.9450   -0.4150   5.92917   27.1122   -0.1547   21.4097   87.484825
 79  1    12.9200   0.07000   700.000   30.0000   27.0310   0.00542   13.2712   -0.3512   5.01674   27.1635   -0.1325   24.4510   88.080460
 80  1    13.1700   0.07000   900.000   30.0000   27.1406   0.00422   13.5078   -0.3378   4.82604   27.2707   -0.1301   30.8723   88.428040
 81  1    13.6100   0.07000   1100.00   30.0000   27.2183   0.00361   13.8343   -0.2243   3.20390   27.3056   -0.0873   24.1739   88.522133
 82  1    13.4700   0.07000   1300.00   30.0000   27.5916   0.00301   13.4306   0.03944   0.56338   27.5753   0.01630   5.41469   88.612175
 83  1    13.1400   0.07000   1400.00   30.0000   27.8422   0.00361   13.1046   0.03542   0.50605   27.8268   0.01534   4.24461   88.393745
 84  1    12.9700   0.07000   1500.00   30.0000   28.1138   0.00422   12.7590   0.21098   3.01402   28.0185   0.09530   22.6072   88.181862
 85  1    12.6200   0.07000   1600.00   30.0000   28.3197   0.00602   12.5812   0.03883   0.55473   28.3014   0.01834   3.04561   87.527809
 86  1    12.2400   0.07000   1700.00   30.0000   28.6678   0.00602   12.1341   0.10591   1.51302   28.6147   0.05310   8.81819   87.584282
 87  1    9.89000   0.07000   500.000   30.0000   28.1806   0.00361   9.96444   -0.0744   1.06336   28.2149   -0.0343   9.49904   89.585587
 88  1    10.2500   0.07000   700.000   30.0000   28.2511   0.00361   10.3390   -0.0890   1.27148   28.2927   -0.0416   11.5208   88.907761
 89  1    10.6100   0.07000   900.000   30.0000   28.3336   0.00361   10.6927   -0.0827   1.18164   28.3729   -0.0393   10.8715   88.620079
 90  1    10.9600   0.07000   1100.00   30.0000   28.4034   0.00422   11.0767   -0.1167   1.66736   28.4597   -0.0562   13.3435   88.314140
 91  1    11.3500   0.07000   1300.00   30.0000   28.3956   0.00662   11.6243   -0.2743   3.91892   28.5286   -0.1330   20.0814   87.357399
 92  1    11.5900   0.07000   1400.00   30.0000   28.4426   0.00361   11.7925   -0.2025   2.89307   28.5413   -0.0988   27.3321   88.360588
 93  1    11.7800   0.07000   1500.00   30.0000   28.4673   0.00361   12.0074   -0.2274   3.24917   28.5788   -0.1116   30.8805   88.338303
 94  1    10.0300   0.07000   300.000   30.0000   27.9475   0.00241   9.96345   0.06655   0.95065   27.9183   0.02922   12.1289   92.330070
 95  1    12.9500   0.07000   500.000   30.0000   27.0250   0.00301   12.7626   0.18736   2.67661   26.9557   0.06927   23.0061   89.987862
 96  1    13.1200   0.07000   600.000   30.0000   27.0376   0.00301   12.9905   0.12948   1.84968   26.9895   0.04809   15.9723   89.513016
 97  1    13.3300   0.07000   700.000   30.0000   27.0412   0.00301   13.2437   0.08626   1.23222   27.0091   0.03212   10.6666   89.226379
 98  1    13.5600   0.07000   800.000   30.0000   27.0509   0.00301   13.4815   0.07846   1.12089   27.0216   0.02929   9.72592   89.038292
 99  1    13.7700   0.07000   900.000   30.0000   27.0665   0.00301   13.7038   0.06623   0.94610   27.0417   0.02481   8.23922   88.905449
100  1    13.9800   0.07000   1000.00   30.0000   27.0629   0.00241   13.9777   0.00228   0.03259   27.0620   0.00086   0.35631   88.998199
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    14.2300   0.07000   1100.00   30.0000   27.0539   0.00241   14.2663   -0.0364   0.51929   27.0675   -0.0136   5.66063   88.928787
102  1    14.4700   0.07000   1200.00   30.0000   27.0418   0.00241   14.5632   -0.0932   1.33163   27.0768   -0.0350   14.5194   88.876465
103  1    14.7500   0.07000   1300.00   30.0000   27.0250   0.00241   14.8732   -0.1232   1.75965   27.0711   -0.0461   19.1522   88.838463
104  1    15.0100   0.07000   1400.00   30.0000   27.0238   0.00241   15.1413   -0.1313   1.87604   27.0730   -0.0492   20.4254   88.805489
105  1    15.2200   0.07000   1500.00   30.0000   27.0539   0.00301   15.3258   -0.1058   1.51200   27.0937   -0.0398   13.2339   88.591606
106  1    15.3600   0.07000   1600.00   30.0000   27.1225   0.00301   15.4091   -0.0491   0.70162   27.1412   -0.0187   6.20903   88.565598
107  1    15.3200   0.07000   1700.00   30.0000   27.2568   0.00301   15.3254   -0.0054   0.07647   27.2589   -0.0021   0.69299   88.541862
108  1    15.1700   0.07000   1800.00   30.0000   27.4134   0.00301   15.1947   -0.0247   0.35313   27.4233   -0.0099   3.29582   88.517326
109  1    20.3900   0.07000   800.000   30.0000   24.8925   0.00542   20.5987   -0.2087   2.98151   24.9446   -0.0521   9.60866   86.495247
110  1    20.1500   0.07000   500.000   30.0000   24.8052   0.00542   20.1714   -0.0214   0.30507   24.8104   -0.0052   0.96178   87.507393
111  1    20.2400   0.07000   600.000   30.0000   24.8335   0.00482   20.3152   -0.0752   1.07430   24.8520   -0.0185   3.83472   87.764214
112  1    20.3700   0.07000   700.000   30.0000   24.8660   0.00542   20.4440   -0.0740   1.05648   24.8843   -0.0183   3.37556   86.689606
113  1    20.4400   0.07000   800.000   30.0000   24.9190   0.00482   20.4922   -0.0522   0.74626   24.9321   -0.0131   2.70996   87.272202
114  1    20.5200   0.07000   900.000   30.0000   24.9991   0.00422   20.4362   0.08382   1.19743   24.9779   0.02120   5.03001   87.834587
115  1    20.4600   0.07000   1000.00   30.0000   25.0900   0.00361   20.3435   0.11646   1.66364   25.0601   0.02997   8.29497   88.316879
116  1    20.2500   0.07000   1100.00   30.0000   25.1822   0.00361   20.2530   -0.0030   0.04251   25.1830  -0.00078   0.21590   88.261391
117  1    20.0300   0.07000   1200.00   30.0000   25.3165   0.00301   20.0121   0.01788   0.25539   25.3117   0.00482   1.60072   88.666656
118  1    19.7400   0.07000   1300.00   30.0000   25.4881   0.00301   19.6503   0.08975   1.28215   25.4631   0.02498   8.29560   88.636017
119  1    19.3700   0.07000   1400.00   30.0000   25.7031   0.00301   19.1593   0.21067   3.00955   25.6422   0.06090   20.2265   88.616692
120  1    19.0100   0.07000   1500.00   30.0000   25.9151   0.00301   18.7092   0.30082   4.29745   25.8248   0.09032   29.9974   88.598976
121  1    18.5500   0.07000   1600.00   30.0000   26.1361   0.00361   18.2590   0.29097   4.15671   26.0450   0.09113   25.2206   88.272430
122  1    18.0600   0.07000   1700.00   30.0000   26.3890   0.00422   17.7420   0.31802   4.54317   26.2846   0.10437   24.7596   87.951828
123  1    17.4500   0.07000   1800.00   30.0000   26.6642   0.00361   17.1977   0.25231   3.60437   26.5769   0.08736   24.1781   88.294647
124  1    14.8100   0.07000   500.000   30.0000   26.3944   0.00181   14.5605   0.24947   3.56384   26.3125   0.08189   45.3293   90.525497
125  1    16.2300   0.07000   1300.00   30.0000   26.5865   0.00241   16.0980   0.13202   1.88599   26.5414   0.04518   18.7563   88.889366

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 125 DATA:
      CHI^2 (WEIGHTED)=   2.4311
      MAXIMUM DELTA-PRESSURE=-0.415


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -99.3     -19.2       1.0
    Kp   :     -99.3     100.0      19.9       0.6
    Gamm0:     -19.2      19.9     100.0      92.2
    q    :       1.0       0.6      92.2     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00718  -0.00197  -0.00068   0.00007
    Kp   :  -0.00197   0.00055   0.00020   0.00001
    Gamm0:  -0.00068   0.00020   0.00176   0.00344
    q    :   0.00007   0.00001   0.00344   0.00793

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


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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbcl/weighted_all_lvp_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:  36.2500           :Reference pressure volume: units are cm^3/mol
      K0:  19.93(8)          :Bulk modulus: units are GPa
      Kp:  4.99(2)           :dK/dP: dimensionless
     Kpp: -0.2946            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  177.040           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.96(4)           :Gruneisen parameter at Tref,Pref
       q:  1.06(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/rbcl/weighted_all_lvp_precise_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>