***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time: 16-OCT-2026 09:36                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

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

***** Running macro

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


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


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


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



        The title on the file is: Farla2025 rbi printed observations
             The data in the file is for:T  ,P  ,V
               with esds in the file for:T  ,P  ,V

Only data available is for V: This will be selected

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

  THE 124 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    2.97000   0.07000   300.000   30.0000   43.7954   0.01204
 18  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662
 19  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662
 20  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783
 21  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783
 22  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843
 23  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144
 24  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445
 25  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506
 26  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783
 27  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783
 28  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662
 29  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662
 30  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723
 31  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843
 32  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903
 33  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843
 34  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903
 35  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024
 36  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265
 37  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024
 38  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843
 39  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723
 40  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662
 41  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662
 42  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602
 43  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723
 44  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783
 45  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903
 46  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903
 47  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265
 48  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084
 49  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783
 50  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783
<------------------------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   40.4537   0.00783
 52  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843
 53  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783
 54  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783
 55  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783
 56  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723
 57  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662
 58  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602
 59  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602
 60  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662
 61  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662
 62  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843
 63  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482
 64  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542
 65  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542
 66  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602
 67  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602
 68  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602
 69  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602
 70  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662
 71  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662
 72  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964
 73  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723
 74  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723
 75  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903
 76  1    4.53000   0.07000   300.000   30.0000   41.9755   0.01746
 77  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265
 78  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204
 79  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783
 80  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723
 81  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843
 82  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783
 83  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964
 84  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723
 85  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024
 86  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482
 87  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542
 88  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662
 89  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662
 90  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723
 91  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783
 92  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843
 93  1    10.0300   0.07000   300.000   30.0000   36.9235   0.00482
 94  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783
 95  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843
 96  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783
 97  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843
 98  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843
 99  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903
100  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084
102  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964
103  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964
104  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024
105  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903
106  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024
107  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084
108  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662
109  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482
110  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542
111  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542
112  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482
113  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542
114  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482
115  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542
116  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662
117  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542
118  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542
119  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662
120  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602
121  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602
122  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903
123  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723
124  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):13.69
          VALUE OF Kp    (     4.000):4.95
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6900           :Bulk modulus: same units as pressure data
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>th

     Available thermal expansion equations are:
       1=Berman 1988,  2=Fei 1995,  3=Modified HP1998,  4=Kroll,  5=Salje low-T,
     Available thermal-pressure EoS are:
       6=HP Thermal Pressure,  7=Mie-Gruneisen-Debye,  8=Einstein Oscillator,

     Input choice (0 for none, space for no change):7

INPUT THERMAL PARAMETERS FOR Mie-Gruneisen-Debye <CR> FOR NO CHANGE:


*****WARNING: EoS must have a Pscale in kbar or GPa and a Vscale in cm3/mol set to get correct results.

    Reference temperature ( 298.0K):300

     Do you want to use q-compromise version (Y/N) <N>?n

    Reference pressure volume: units as volume data:
                    VALUE OF V0    (    51.110):51.11
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):117.98
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.21
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.42

*****The results of the thermal pressure model depend on the EoS parameters

*****WARNING: EoS must have a Pscale in kbar or GPa and a Vscale in cm3/mol set to get correct results.

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6900           :Bulk modulus: same units as pressure data
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>pscale

     This command allows you to label the output parameters with the pressure scale name (e.g. 'GPa')
     It does not change the parameter values or the P values in the dataset!

     No pressure scale name has been set

     Input name of pressure scale, blank for no change, or 'none':GPa

     The pressure scale name is: GPa

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units as volume data
      K0:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>vscale

     This command allows you to label the output parameters with the volume scale name (e.g. 'cm3/mol')
     For linear data and Eos, use this for the name of the linear units (e.g. 'A')
     It does not change the parameter values or the values of the data!

     No volume/linear scale name has been set

     Input name of volume scale, blank for no change, or 'none':cm^3/mol

     The volume scale name is: cm^3/mol

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbi/weighted_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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


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


EOSFIT-7.6>list

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

  THE 124 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   0.53654   0.00346       INF   49.2992   0.01047   4.04227
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.45596   0.00404   0.13457   46.8921   0.00921   3.25348
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.64876   -0.0088   0.21912   44.5590   -0.0151   4.47710
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.20044   -0.0504   0.84066   42.2950   -0.0658   21.0097
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.07333   -0.0433   0.72209   40.1468   -0.0433   11.4060
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.88337   -0.0534   0.88941   38.5242   -0.0433   14.9783
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0125   -0.0025   0.08262   36.9293   -0.0016   0.43034
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8488   -0.0088   0.14744   35.8104   -0.0050   1.66596
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.4790   0.01098   0.18304   34.9293   0.00552   1.63791
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8541   0.00592   0.19741   34.2714   0.00272   0.92043
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9582   0.01180   0.19668   33.3638   0.00477   1.38913
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6241   0.08595   1.07431   32.6948   0.03157   9.89250
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1571   0.03287       INF   32.1728   0.01117   3.19890
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4513   0.03873   1.29089   31.4335   0.01180   3.76717
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.2721   0.06786   2.26192   30.8928   0.01907   5.75744
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.0620   -0.0120   0.59910   30.4296   -0.0031   0.83880
 17  1    2.97000   0.07000   300.000   30.0000   43.7954   0.01204   3.10361   -0.1336   1.90867   44.0083   -0.2129   17.6782
 18  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.39883   0.03117   0.44529   45.7011   0.06238   9.41703
 19  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60519   0.05481   0.78295   45.6513   0.10978   16.5721
 20  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79098   0.03902   0.55741   45.7218   0.07898   10.0888
 21  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93569   0.03431   0.49020   45.8552   0.07083   9.04755
 22  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90722   0.05278   0.75395   46.3130   0.11595   13.7526
 23  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.96334   -0.0133   0.19056   46.8019   -0.0310   2.70515
 24  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.89427   0.02573   0.36761   47.3765   0.06469   4.47608
 25  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.83849   0.05151   0.73581   48.0005   0.14107   9.37018
 26  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.05570   -0.0257   0.36718   41.6798   -0.0313   3.99801
 27  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.30422   -0.0242   0.34603   41.6152   -0.0293   3.74805
 28  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.43310   -0.0331   0.47282   41.7096   -0.0406   6.13405
 29  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.53412   -0.0541   0.77321   41.8560   -0.0677   10.2255
 30  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58046   -0.0405   0.57804   42.0317   -0.0520   7.18908
 31  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.54888   0.01112   0.15892   42.2654   0.01480   1.75600
 32  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49025   0.04975   0.71065   42.5628   0.06915   7.65498
 33  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42403   0.06597   0.94240   42.9169   0.09628   11.4201
 34  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36822   0.07178   1.02545   43.2896   0.11020   12.1989
 35  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25732   0.18268   2.60965   43.6031   0.29595   28.9078
 36  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.24209   0.09791   1.39875   38.4173   0.07925   6.26658
 37  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.17007   0.12993   1.85615   38.6052   0.10817   10.5655
 38  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.19278   0.10722   1.53172   38.7649   0.09120   10.8174
 39  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.17743   0.11256   1.60806   38.9374   0.09814   13.5805
 40  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.12636   0.12364   1.76626   39.1413   0.11098   16.7541
 41  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.05722   0.11278   1.61114   39.3885   0.10469   15.8033
 42  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98223   0.11776   1.68235   39.6354   0.11315   18.7893
 43  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84412   0.13588   1.94118   39.9411   0.13629   18.8598
 44  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54401   0.22599   3.22847   40.3547   0.24119   30.8083
 45  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28361   0.24639   3.51984   40.8270   0.28074   31.0781
 46  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10681   0.18319   2.61704   41.3322   0.22236   24.6157
 47  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.89428   0.05572   0.79600   42.0047   0.07317   5.78577
 48  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.61906   0.09094   1.29912   42.6016   0.12967   11.9623
 49  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.00870   -0.0787   1.12427   40.6509   -0.0840   10.7233
 50  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.26592   -0.0859   1.22739   40.5918   -0.0911   11.6413
<-------------------------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   40.4537   0.00783   6.50534   -0.1853   2.64771   40.6509   -0.1972   25.1838
 52  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.75712   -0.2271   3.24462   40.6351   -0.2410   28.5833
 53  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.01734   -0.2573   3.67628   40.5979   -0.2718   34.7187
 54  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.23833   -0.2083   2.97617   40.5180   -0.2190   27.9759
 55  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.53477   -0.1548   2.21105   40.3545   -0.1603   20.4744
 56  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.85602   -0.1460   2.08605   40.2142   -0.1489   20.6102
 57  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18435   -0.1444   2.06214   40.0760   -0.1450   21.8861
 58  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42284   -0.0728   1.04061   39.9596   -0.0725   12.0469
 59  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63222   0.09778   1.39690   39.7757   0.09634   15.9977
 60  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77566   -0.0657   0.93798   39.9885   -0.0659   9.95546
 61  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83300   -0.1230   1.75709   40.1876   -0.1265   19.1007
 62  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.91189   -0.2919   4.16987   40.4896   -0.3093   36.6806
 63  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.39644   -0.0764   1.09198   39.4611   -0.0703   14.5859
 64  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.61328   -0.0933   1.33262   39.4543   -0.0858   15.8249
 65  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.84550   -0.0655   0.93576   39.3924   -0.0600   11.0621
 66  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.08252   -0.0525   0.75030   39.3399   -0.0479   7.94911
 67  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.37372   -0.1137   1.62457   39.3060   -0.1030   17.1106
 68  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.66915   -0.0791   1.13070   39.1816   -0.0708   11.7637
 69  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02028   -0.0703   1.00404   39.0323   -0.0619   10.2707
 70  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35149   -0.0315   0.44978   38.8767   -0.0273   4.11509
 71  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65481   0.00519   0.07413   38.7492   0.00444   0.66972
 72  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94067   0.07933   1.13324   38.6066   0.06693   6.94652
 73  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2251   0.07493   1.07046   38.5326   0.06269   8.67556
 74  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4618   0.00818   0.11684   38.5505   0.00685   0.94753
 75  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6232   -0.0132   0.18892   38.5938   -0.0111   1.23311
 76  1    4.53000   0.07000   300.000   30.0000   41.9755   0.01746   4.39881   0.13119   1.87414   41.8120   0.16352   9.36342
 77  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7300   -0.2000   2.85662   35.6281   -0.1101   8.70957
 78  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1042   -0.1842   2.63192   35.6160   -0.1016   8.43749
 79  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4052   -0.2352   3.36020   35.6827   -0.1310   16.7332
 80  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7475   -0.1375   1.96432   35.6434   -0.0766   10.6065
 81  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5059   -0.0359   0.51276   35.9358   -0.0210   2.48627
 82  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2330   -0.0930   1.32899   36.2443   -0.0566   7.23054
 83  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0060   -0.0360   0.51365   36.4656   -0.0226   2.34810
 84  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5510   0.06903   0.98621   36.8127   0.04583   6.34184
 85  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2765   -0.0365   0.52136   37.1989   -0.0254   2.48571
 86  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0222   -0.1322   1.88915   37.2614   -0.0909   18.8703
 87  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.3876   -0.1376   1.96629   37.2721   -0.0950   17.5317
 88  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7253   -0.1153   1.64755   37.2836   -0.0801   12.0867
 89  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.0925   -0.1325   1.89258   37.3026   -0.0924   13.9490
 90  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5521   -0.2021   2.88676   37.2937   -0.1407   19.4753
 91  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8026   -0.2126   3.03669   37.2577   -0.1475   18.8382
 92  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0067   -0.2267   3.23856   37.2568   -0.1574   18.6694
 93  1    10.0300   0.07000   300.000   30.0000   36.9235   0.00482   10.0187   0.01130   0.16144   36.9161   0.00745   1.54561
 94  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6750   0.27501   3.92874   35.3987   0.14943   19.0872
 95  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9477   0.17228   2.46112   35.4059   0.09346   11.0848
 96  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1681   0.16186   2.31222   35.3917   0.08771   11.2037
 97  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4732   0.08681   1.24013   35.3670   0.04680   5.55124
 98  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7322   0.03783   0.54043   35.3531   0.02035   2.41388
 99  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9523   0.02774   0.39627   35.3393   0.01491   1.65034
100  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2084   0.02162   0.30884   35.3041   0.01157   1.20038
<-------------------------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    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5123   -0.0423   0.60410   35.2743   -0.0225   2.07665
102  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7862   -0.0362   0.51761   35.2234   -0.0192   1.99021
103  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0469   -0.0369   0.52685   35.1833   -0.0194   2.01673
104  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2722   -0.0522   0.74590   35.1697   -0.0275   2.68395
105  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3491   0.01090   0.15567   35.1930   0.00578   0.63978
106  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3262   -0.0062   0.08792   35.3129   -0.0033   0.32455
107  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0803   0.08971   1.28163   35.4958   0.04985   4.59881
108  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4737   -0.0837   1.19580   32.4075   -0.0295   4.45082
109  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.0970   0.05297   0.75675   32.3060   0.01840   3.81968
110  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2645   -0.0245   0.35041   32.3360   -0.0085   1.57728
111  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3309   0.03909   0.55842   32.3523   0.01368   2.52463
112  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4360   0.00397   0.05665   32.3899   0.00140   0.28980
113  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.4806   0.03944   0.56338   32.4243   0.01398   2.57953
114  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4575   0.00253   0.03613   32.5090   0.00091   0.18845
115  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4137   -0.1637   2.33841   32.6498   -0.0598   11.0248
116  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2003   -0.1703   2.43356   32.7975   -0.0636   9.59842
117  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8537   -0.1137   1.62392   32.9757   -0.0436   8.05250
118  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.3920   -0.0220   0.31460   33.1907   -0.0088   1.61458
119  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7669   0.24310   3.47282   33.4090   0.10060   15.1860
120  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2190   0.33104   4.72911   33.6774   0.14295   23.7377
121  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6646   0.39537   5.64815   33.9705   0.17867   29.6680
122  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1366   0.31336   4.47657   34.3332   0.14894   16.4886
123  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5571   0.25290   3.61282   34.4617   0.12046   16.6686
124  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9648   0.26516   3.78804   34.4791   0.12778   23.5761

EOSFIT-7.6>fit
     124 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 09:36
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.6900           :Bulk modulus: units are GPa
      Kp:  4.95000           :dK/dP: dimensionless
     Kpp: -0.4194            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21000           :Gruneisen parameter at Tref,Pref
       q:  1.42000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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

*****WARNING:     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      1        13.75516          0.06516          0.03324           1.96
 Kp      1         4.93380         -0.01620          0.01144          -1.42
 Kpp     0        -0.41400  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.19259         -0.01741          0.06314          -0.28
 q       1         1.41788         -0.00212          0.09351          -0.02
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.31 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      1        13.75486         -0.00030          0.03221          -0.01
 Kp      1         4.93397          0.00017          0.01099           0.02
 Kpp     0        -0.41405  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.19270          0.00011          0.06077           0.00
 q       1         1.41793          0.00005          0.09070           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.15 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      1        13.75486          0.00001          0.03220           0.00
 Kp      1         4.93397         -0.00000          0.01099          -0.00
 Kpp     0        -0.41405  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.19268         -0.00001          0.06077          -0.00
 q       1         1.41791         -0.00002          0.09069          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.15 (AND ESD'S RESCALED BY W-CHI^2)


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      1        13.75486          0.00001          0.03220           0.00
 Kp      1         4.93397         -0.00000          0.01099          -0.00
 Kpp     0        -0.41405  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.19268         -0.00001          0.06077          -0.00
 q       1         1.41791         -0.00002          0.09069          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.15 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 124 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   0.53893   0.00107       INF   49.3064   0.00323   1.24774   1352720.8
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.46187   -0.0019   0.06219   46.9055   -0.0042   1.49736   1109.1921
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.65844   -0.0184   0.46098   44.5756   -0.0317   9.40780   623.49780
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.21406   -0.0641   1.06771   42.3127   -0.0835   26.6534   277.32669
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.09066   -0.0607   1.01095   40.1641   -0.0606   15.9608   276.65643
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.90344   -0.0734   1.22406   38.5405   -0.0596   20.6081   276.79443
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0350   -0.0250   0.83192   36.9441   -0.0165   4.34061   1071.6807
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8728   -0.0328   0.54668   35.8240   -0.0186   6.18243   275.61829
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.5039   -0.0139   0.23150   34.9419   -0.0070   2.07227   274.35141
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8795   -0.0195   0.64901   34.2831   -0.0089   3.03020   1062.1763
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9840   -0.0140   0.23301   33.3743   -0.0056   1.64585   272.30170
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6498   0.06016   0.75200   32.7043   0.02211   6.92846   154.43265
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1827   0.00730       INF   32.1815   0.00248   0.71099   9496.7559
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4761   0.01385   0.46177   31.4410   0.00423   1.34973   994.38019
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.2962   0.04381   1.46039   30.8996   0.01233   3.72120   962.76660
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.0850   -0.0350   1.74942   30.4356   -0.0092   2.45358   1657.3218
 17  1    2.97000   0.07000   300.000   30.0000   43.7954   0.01204   3.11454   -0.1445   2.06481   44.0254   -0.2300   19.0927   117.79217
 18  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.40342   0.02658   0.37978   45.7104   0.05307   8.01078   115.75944
 19  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60823   0.05177   0.73963   45.6576   0.10340   15.6092   115.64075
 20  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79239   0.03761   0.53735   45.7249   0.07589   9.69415   115.47494
 21  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93531   0.03469   0.49554   45.8547   0.07134   9.11284   115.31757
 22  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90442   0.05558   0.79406   46.3073   0.12161   14.4245   114.82011
 23  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.95836   -0.0084   0.11948   46.7903   -0.0193   1.68830   114.35745
 24  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.88655   0.03345   0.47780   47.3576   0.08364   5.78679   113.63189
 25  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.82799   0.06201   0.88588   47.9728   0.16879   11.2110   113.04447
 26  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.06746   -0.0375   0.53512   41.6941   -0.0456   5.81990   119.39008
 27  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.31464   -0.0346   0.49483   41.6278   -0.0419   5.35213   119.28119
 28  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.44190   -0.0419   0.59862   41.7204   -0.0514   7.75452   119.27385
 29  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.54125   -0.0612   0.87497   41.8648   -0.0765   11.5512   119.10199
 30  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58576   -0.0458   0.65366   42.0384   -0.0586   8.11338   118.81423
 31  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55212   0.00788   0.11257   42.2698   0.01046   1.24110   118.36913
 32  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49134   0.04866   0.69517   42.5645   0.06747   7.46917   117.97688
 33  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42288   0.06712   0.95884   42.9155   0.09768   11.5853   117.71460
 34  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36481   0.07519   1.07415   43.2847   0.11504   12.7352   117.31361
 35  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25142   0.18858   2.69396   43.5946   0.30439   29.7321   116.76695
 36  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.25944   0.08056   1.15088   38.4314   0.06517   5.15353   119.79694
 37  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.18568   0.11432   1.63321   38.6182   0.09512   9.29115   120.70471
 38  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.20675   0.09325   1.33212   38.7768   0.07925   9.39988   121.19520
 39  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18969   0.10030   1.43292   38.9481   0.08738   12.0909   121.35668
 40  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.13683   0.11317   1.61678   39.1508   0.10149   15.3202   121.28058
 41  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06583   0.10417   1.48818   39.3966   0.09658   14.5796   121.04034
 42  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98894   0.11106   1.58655   39.6420   0.10656   17.6940   120.91619
 43  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84876   0.13124   1.87484   39.9459   0.13142   18.1862   120.37708
 44  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54619   0.22381   3.19728   40.3575   0.23840   30.4512   119.81618
 45  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28332   0.24668   3.52406   40.8273   0.28043   31.0443   119.16917
 46  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10414   0.18586   2.65512   41.3296   0.22499   24.9066   118.81421
 47  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.88906   0.06094   0.87052   41.9981   0.07978   6.30851   117.76189
 48  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.61100   0.09900   1.41423   42.5907   0.14064   12.9744   117.60745
 49  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.02240   -0.0924   1.32006   40.6654   -0.0985   12.5778   120.32615
 50  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.27832   -0.0983   1.40456   40.6049   -0.1042   13.3063   120.20533
<-------------------------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   40.4537   0.00783   6.51640   -0.1964   2.80572   40.6624   -0.2087   26.6549   120.13757
 52  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.76687   -0.2369   3.38381   40.6451   -0.2510   29.7674   119.98629
 53  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.02578   -0.2658   3.79690   40.6064   -0.2803   35.8057   120.12245
 54  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24540   -0.2154   3.07712   40.5251   -0.2261   28.8797   120.11169
 55  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.54062   -0.1606   2.29450   40.3602   -0.1661   21.2131   120.17505
 56  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.86069   -0.1507   2.15274   40.2188   -0.1534   21.2336   120.38641
 57  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18786   -0.1479   2.11231   40.0792   -0.1482   22.3773   120.60864
 58  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42502   -0.0750   1.07174   39.9616   -0.0746   12.3845   120.74728
 59  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63301   0.09699   1.38563   39.7766   0.09538   15.8374   120.75364
 60  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77492   -0.0649   0.92745   39.9876   -0.0651   9.82186   120.59119
 61  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83055   -0.1205   1.72212   40.1848   -0.1237   18.6768   120.46635
 62  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.90776   -0.2878   4.11091   40.4844   -0.3041   36.0688   119.99464
 63  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.41085   -0.0908   1.29782   39.4743   -0.0835   17.3224   121.77474
 64  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.62633   -0.1063   1.51907   39.4662   -0.0977   18.0222   121.56961
 65  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.85722   -0.0772   1.10314   39.4030   -0.0706   13.0279   121.52243
 66  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.09291   -0.0629   0.89872   39.3493   -0.0573   9.51245   121.38277
 67  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.38288   -0.1229   1.75537   39.3141   -0.1112   18.4668   121.42494
 68  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67708   -0.0871   1.24397   39.1886   -0.0779   12.9280   121.47810
 69  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02708   -0.0771   1.10118   39.0382   -0.0677   11.2494   121.57981
 70  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35712   -0.0371   0.53032   38.8815   -0.0321   4.84643   121.51767
 71  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65924   0.00076   0.01083   38.7530   0.00064   0.09732   121.58639
 72  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94387   0.07613   1.08757   38.6094   0.06413   6.65593   120.63936
 73  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2270   0.07297   1.04241   38.5343   0.06096   8.43538   121.52470
 74  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4625   0.00753   0.10755   38.5511   0.00629   0.87046   121.54713
 75  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6224   -0.0124   0.17766   38.5931   -0.0105   1.15709   120.91578
 76  1    4.53000   0.07000   300.000   30.0000   41.9755   0.01746   4.41288   0.11713   1.67321   41.8297   0.14584   8.35078   117.82959
 77  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7517   -0.2217   3.16745   35.6401   -0.1222   9.65914   118.75342
 78  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1234   -0.2034   2.90598   35.6266   -0.1122   9.31640   119.12113
 79  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4218   -0.2518   3.59646   35.6919   -0.1402   17.9080   123.04774
 80  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7614   -0.1514   2.16303   35.6511   -0.0844   11.6760   123.42222
 81  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5167   -0.0467   0.66695   35.9421   -0.0272   3.23148   122.39584
 82  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2421   -0.1021   1.45829   36.2497   -0.0621   7.92927   122.72469
 83  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0133   -0.0433   0.61806   36.4702   -0.0272   2.82398   121.41342
 84  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5562   0.06378   0.91110   36.8162   0.04230   5.85409   122.71049
 85  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2798   -0.0398   0.56906   37.2012   -0.0277   2.71003   120.91015
 86  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0417   -0.1517   2.16776   37.2748   -0.1043   21.6488   124.09901
 87  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.4045   -0.1545   2.20658   37.2837   -0.1066   19.6678   123.52702
 88  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7394   -0.1294   1.84881   37.2934   -0.0898   13.5557   122.89161
 89  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.1039   -0.1439   2.05514   37.3105   -0.1003   15.1359   122.81843
 90  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5609   -0.2109   3.01217   37.2997   -0.1467   20.3051   122.55791
 91  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8101   -0.2201   3.14390   37.2628   -0.1526   19.4862   122.28667
 92  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0129   -0.2329   3.32677   37.2609   -0.1615   19.1590   121.97254
 93  1    10.0300   0.07000   300.000   30.0000   36.9235   0.00482   10.0412   -0.0112   0.15978   36.9309   -0.0074   1.52898   125.62761
 94  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6967   0.25329   3.61842   35.4104   0.13765   17.5825   123.59357
 95  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9682   0.15178   2.16833   35.4170   0.08234   9.76637   122.86201
 96  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1874   0.14263   2.03758   35.4021   0.07729   9.87298   123.22122
 97  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4912   0.06880   0.98287   35.3767   0.03709   4.39973   122.63602
 98  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7489   0.02107   0.30098   35.3621   0.01133   1.34381   122.57545
 99  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9677   0.01225   0.17503   35.3476   0.00659   0.72931   121.99348
100  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2226   0.00738   0.10545   35.3117   0.00395   0.41016   121.38633
<-------------------------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    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5253   -0.0553   0.79006   35.2812   -0.0294   2.71502   120.07904
102  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7980   -0.0480   0.68591   35.2296   -0.0254   2.63672   121.32698
103  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0574   -0.0474   0.67735   35.1889   -0.0250   2.59238   121.30595
104  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2815   -0.0615   0.87827   35.1745   -0.0323   3.15940   120.66531
105  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3570   0.00301   0.04293   35.1972   0.00159   0.17652   121.90649
106  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3326   -0.0126   0.17988   35.3164   -0.0068   0.66288   120.74294
107  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0851   0.08493   1.21333   35.4985   0.04716   4.35107   120.24509
108  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4934   -0.1034   1.47770   32.4145   -0.0365   5.50349   124.31494
109  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1203   0.02965   0.42362   32.3141   0.01031   2.14105   127.57944
110  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2867   -0.0467   0.66654   32.3437   -0.0163   3.00112   126.45098
111  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3518   0.01815   0.25929   32.3596   0.00636   1.17328   126.27483
112  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4558   -0.0158   0.22529   32.3968   -0.0056   1.15366   126.95853
113  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.4991   0.02090   0.29858   32.4309   0.00741   1.36683   126.07852
114  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4748   -0.0148   0.21139   32.5152   -0.0053   1.10299   126.78571
115  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4298   -0.1798   2.56860   32.6557   -0.0657   12.1171   125.97101
116  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2152   -0.1852   2.64626   32.8031   -0.0692   10.4409   124.27876
117  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8673   -0.1273   1.81860   32.9810   -0.0489   9.02097   125.85988
118  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4043   -0.0343   0.49049   33.1957   -0.0137   2.51971   125.77010
119  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7778   0.23220   3.31718   33.4135   0.09610   14.5065   124.35143
120  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2284   0.32162   4.59461   33.6815   0.13887   23.0599   124.94794
121  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6725   0.38752   5.53597   33.9741   0.17508   29.0732   124.83533
122  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1429   0.30714   4.38777   34.3362   0.14594   16.1562   121.72039
123  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5798   0.23019   3.28845   34.4725   0.10968   15.1774   124.33997
124  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9773   0.25268   3.60964   34.4851   0.12175   22.4634   125.14001

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 124 DATA:
      CHI^2 (WEIGHTED)=   2.1547
      MAXIMUM DELTA-PRESSURE= 0.388


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -97.3     -13.3      -2.2
    Kp   :     -97.3     100.0      15.4       6.4
    Gamm0:     -13.3      15.4     100.0      95.0
    q    :      -2.2       6.4      95.0     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00104  -0.00034  -0.00026  -0.00006
    Kp   :  -0.00034   0.00012   0.00010   0.00006
    Gamm0:  -0.00026   0.00010   0.00369   0.00523
    q    :  -0.00006   0.00006   0.00523   0.00823

*****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
     124 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 09:36
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.75(3)          :Bulk modulus: units are GPa
      Kp:  4.934(11)         :dK/dP: dimensionless
     Kpp: -0.4140            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.19(6)           :Gruneisen parameter at Tref,Pref
       q:  1.42(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

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

*****WARNING:     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      1        13.75486         -0.00000          0.03221          -0.00
 Kp      1         4.93397          0.00000          0.01099           0.00
 Kpp     0        -0.41405  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.19270          0.00001          0.06077           0.00
 q       1         1.41793          0.00001          0.09069           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.15 (AND ESD'S RESCALED BY W-CHI^2)


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        51.11000  [NOT REFINED]
 K0      1        13.75486         -0.00000          0.03221          -0.00
 Kp      1         4.93397          0.00000          0.01099           0.00
 Kpp     0        -0.41405  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       117.98000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.19270          0.00001          0.06077           0.00
 q       1         1.41793          0.00001          0.09069           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   2.15 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 124 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   0.53893   0.00107       INF   49.3064   0.00323   1.24774   1352533.2
  2  1    1.46000   0.03000   300.000   0.00000   46.9013   0.00283   1.46187   -0.0019   0.06218   46.9055   -0.0042   1.49736   1109.1918
  3  1    2.64000   0.04000   300.000   0.00000   44.5439   0.00337   2.65844   -0.0184   0.46096   44.5756   -0.0317   9.40780   623.49750
  4  1    4.15000   0.06000   300.000   0.00000   42.2292   0.00313   4.21406   -0.0641   1.06770   42.3127   -0.0835   26.6522   277.32669
  5  1    6.03000   0.06000   300.000   0.00000   40.1035   0.00379   6.09066   -0.0607   1.01094   40.1641   -0.0606   15.9598   276.65643
  6  1    7.83000   0.06000   300.000   0.00000   38.4809   0.00289   7.90344   -0.0734   1.22405   38.5405   -0.0596   20.6094   276.79443
  7  1    10.0100   0.03000   300.000   0.00000   36.9276   0.00379   10.0350   -0.0250   0.83186   36.9441   -0.0165   4.33960   1071.6680
  8  1    11.8400   0.06000   300.000   0.00000   35.8054   0.00301   11.8728   -0.0328   0.54666   35.8240   -0.0186   6.18116   275.61905
  9  1    13.4900   0.06000   300.000   0.00000   34.9349   0.00337   13.5039   -0.0139   0.23147   34.9418   -0.0070   2.07114   274.34949
 10  1    14.8600   0.03000   300.000   0.00000   34.2741   0.00295   14.8795   -0.0195   0.64898   34.2831   -0.0089   3.03149   1062.1902
 11  1    16.9700   0.06000   300.000   0.00000   33.3686   0.00343   16.9840   -0.0140   0.23301   33.3743   -0.0056   1.64474   272.30411
 12  1    18.7100   0.08000   300.000   0.00000   32.7264   0.00319   18.6498   0.06016   0.75202   32.7043   0.02211   6.92846   154.43265
 13  1    20.1900   0.00000   300.000   0.00000   32.1839   0.00349   20.1827   0.00730       INF   32.1815   0.00249   0.71208   9493.2266
 14  1    22.4900   0.03000   300.000   0.00000   31.4453   0.00313   22.4761   0.01385   0.46183   31.4410   0.00423   1.35034   994.41901
 15  1    24.3400   0.03000   300.000   0.00000   30.9119   0.00331   24.2962   0.04381   1.46046   30.8996   0.01233   3.72178   962.68329
 16  1    26.0500   0.02000   300.000   0.00000   30.4264   0.00373   26.0850   -0.0350   1.74942   30.4356   -0.0092   2.45358   1657.4713
 17  1    2.97000   0.07000   300.000   30.0000   43.7954   0.01204   3.11454   -0.1445   2.06480   44.0254   -0.2300   19.0927   117.79245
 18  1    2.43000   0.07000   500.000   30.0000   45.7635   0.00662   2.40342   0.02658   0.37977   45.7104   0.05306   8.01020   115.76060
 19  1    2.66000   0.07000   600.000   30.0000   45.7610   0.00662   2.60823   0.05177   0.73961   45.6576   0.10339   15.6081   115.64112
 20  1    2.83000   0.07000   700.000   30.0000   45.8008   0.00783   2.79239   0.03761   0.53731   45.7249   0.07589   9.69366   115.47534
 21  1    2.97000   0.07000   800.000   30.0000   45.9260   0.00783   2.93532   0.03468   0.49550   45.8547   0.07134   9.11284   115.31792
 22  1    2.96000   0.07000   900.000   30.0000   46.4289   0.00843   2.90442   0.05558   0.79400   46.3073   0.12160   14.4226   114.82018
 23  1    2.95000   0.07000   1000.00   30.0000   46.7710   0.01144   2.95837   -0.0084   0.11955   46.7903   -0.0193   1.68897   114.35816
 24  1    2.92000   0.07000   1100.00   30.0000   47.4412   0.01445   2.88656   0.03344   0.47772   47.3576   0.08362   5.78573   113.63304
 25  1    2.89000   0.07000   1200.00   30.0000   48.1416   0.01506   2.82800   0.06200   0.88578   47.9728   0.16876   11.2094   113.04490
 26  1    5.03000   0.07000   500.000   30.0000   41.6485   0.00783   5.06746   -0.0375   0.53511   41.6941   -0.0456   5.81941   119.39008
 27  1    5.28000   0.07000   600.000   30.0000   41.5859   0.00783   5.31464   -0.0346   0.49484   41.6278   -0.0419   5.35164   119.28136
 28  1    5.40000   0.07000   700.000   30.0000   41.6690   0.00662   5.44190   -0.0419   0.59863   41.7204   -0.0514   7.75510   119.27472
 29  1    5.48000   0.07000   800.000   30.0000   41.7882   0.00662   5.54125   -0.0612   0.87499   41.8647   -0.0765   11.5500   119.10183
 30  1    5.54000   0.07000   900.000   30.0000   41.9797   0.00723   5.58576   -0.0458   0.65369   42.0384   -0.0586   8.11338   118.81438
 31  1    5.56000   0.07000   1000.00   30.0000   42.2802   0.00843   5.55212   0.00788   0.11254   42.2698   0.01046   1.24065   118.36920
 32  1    5.54000   0.07000   1100.00   30.0000   42.6319   0.00903   5.49134   0.04866   0.69513   42.5645   0.06746   7.46832   117.97618
 33  1    5.49000   0.07000   1200.00   30.0000   43.0131   0.00843   5.42289   0.06711   0.95878   42.9155   0.09767   11.5848   117.71546
 34  1    5.44000   0.07000   1300.00   30.0000   43.3998   0.00903   5.36481   0.07519   1.07409   43.2847   0.11505   12.7361   117.31291
 35  1    5.44000   0.07000   1400.00   30.0000   43.8990   0.01024   5.25143   0.18857   2.69388   43.5946   0.30437   29.7309   116.76765
 36  1    8.34000   0.07000   500.000   30.0000   38.4965   0.01265   8.25944   0.08056   1.15091   38.4314   0.06517   5.15353   119.79650
 37  1    8.30000   0.07000   600.000   30.0000   38.7133   0.01024   8.18567   0.11433   1.63322   38.6182   0.09512   9.29115   120.70596
 38  1    8.30000   0.07000   700.000   30.0000   38.8561   0.00843   8.20675   0.09325   1.33213   38.7768   0.07925   9.40033   121.19549
 39  1    8.29000   0.07000   800.000   30.0000   39.0355   0.00723   8.18969   0.10030   1.43292   38.9481   0.08738   12.0909   121.35668
 40  1    8.25000   0.07000   900.000   30.0000   39.2523   0.00662   8.13683   0.11317   1.61678   39.1508   0.10149   15.3202   121.28058
 41  1    8.17000   0.07000   1000.00   30.0000   39.4932   0.00662   8.06583   0.10417   1.48817   39.3966   0.09658   14.5796   121.04053
 42  1    8.10000   0.07000   1100.00   30.0000   39.7485   0.00602   7.98894   0.11106   1.58653   39.6420   0.10655   17.6934   120.91708
 43  1    7.98000   0.07000   1200.00   30.0000   40.0773   0.00723   7.84876   0.13124   1.87481   39.9459   0.13141   18.1846   120.37618
 44  1    7.77000   0.07000   1300.00   30.0000   40.5959   0.00783   7.54619   0.22381   3.19726   40.3575   0.23840   30.4512   119.81688
 45  1    7.53000   0.07000   1400.00   30.0000   41.1077   0.00903   7.28332   0.24668   3.52401   40.8273   0.28042   31.0435   119.16906
 46  1    7.29000   0.07000   1500.00   30.0000   41.5546   0.00903   7.10415   0.18585   2.65507   41.3296   0.22499   24.9066   118.81410
 47  1    6.95000   0.07000   1600.00   30.0000   42.0779   0.01265   6.88907   0.06093   0.87045   41.9981   0.07977   6.30791   117.76006
 48  1    6.71000   0.07000   1700.00   30.0000   42.7313   0.01084   6.61101   0.09899   1.41416   42.5907   0.14064   12.9740   117.60756
 49  1    5.93000   0.07000   500.000   30.0000   40.5669   0.00783   6.02240   -0.0924   1.32005   40.6654   -0.0985   12.5778   120.32615
 50  1    6.18000   0.07000   600.000   30.0000   40.5007   0.00783   6.27832   -0.0983   1.40456   40.6049   -0.1042   13.3063   120.20612
<-------------------------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   40.4537   0.00783   6.51640   -0.1964   2.80572   40.6624   -0.2087   26.6549   120.13757
 52  1    6.53000   0.07000   800.000   30.0000   40.3941   0.00843   6.76687   -0.2369   3.38382   40.6451   -0.2510   29.7683   119.98617
 53  1    6.76000   0.07000   900.000   30.0000   40.3261   0.00783   7.02578   -0.2658   3.79692   40.6064   -0.2803   35.8057   120.12196
 54  1    7.03000   0.07000   1000.00   30.0000   40.2990   0.00783   7.24540   -0.2154   3.07714   40.5251   -0.2261   28.8802   120.11180
 55  1    7.38000   0.07000   1100.00   30.0000   40.1942   0.00783   7.54062   -0.1606   2.29453   40.3602   -0.1661   21.2131   120.17516
 56  1    7.71000   0.07000   1200.00   30.0000   40.0653   0.00723   7.86069   -0.1507   2.15276   40.2188   -0.1534   21.2336   120.38722
 57  1    8.04000   0.07000   1300.00   30.0000   39.9310   0.00662   8.18786   -0.1479   2.11233   40.0792   -0.1482   22.3779   120.60845
 58  1    8.35000   0.07000   1400.00   30.0000   39.8870   0.00602   8.42502   -0.0750   1.07177   39.9616   -0.0746   12.3858   120.74584
 59  1    8.73000   0.07000   1500.00   30.0000   39.8720   0.00602   8.63301   0.09699   1.38561   39.7766   0.09538   15.8380   120.75380
 60  1    8.71000   0.07000   1600.00   30.0000   39.9226   0.00662   8.77492   -0.0649   0.92748   39.9876   -0.0651   9.82243   120.59298
 61  1    8.71000   0.07000   1700.00   30.0000   40.0611   0.00662   8.83055   -0.1206   1.72216   40.1848   -0.1237   18.6768   120.46475
 62  1    8.62000   0.07000   1800.00   30.0000   40.1803   0.00843   8.90777   -0.2878   4.11095   40.4844   -0.3041   36.0693   119.99443
 63  1    7.32000   0.07000   600.000   30.0000   39.3908   0.00482   7.41085   -0.0908   1.29783   39.4743   -0.0835   17.3224   121.77489
 64  1    7.52000   0.07000   700.000   30.0000   39.3685   0.00542   7.62634   -0.1063   1.51907   39.4662   -0.0977   18.0222   121.56872
 65  1    7.78000   0.07000   800.000   30.0000   39.3324   0.00542   7.85722   -0.0772   1.10314   39.4030   -0.0706   13.0279   121.52251
 66  1    8.03000   0.07000   900.000   30.0000   39.2921   0.00602   8.09291   -0.0629   0.89872   39.3493   -0.0573   9.51245   121.38277
 67  1    8.26000   0.07000   1000.00   30.0000   39.2029   0.00602   8.38288   -0.1229   1.75537   39.3141   -0.1112   18.4675   121.42656
 68  1    8.59000   0.07000   1100.00   30.0000   39.1108   0.00602   8.67708   -0.0871   1.24399   39.1886   -0.0779   12.9280   121.47687
 69  1    8.95000   0.07000   1200.00   30.0000   38.9705   0.00602   9.02708   -0.0771   1.10118   39.0382   -0.0677   11.2500   121.58125
 70  1    9.32000   0.07000   1300.00   30.0000   38.8494   0.00662   9.35712   -0.0371   0.53032   38.8815   -0.0321   4.84528   121.51746
 71  1    9.66000   0.07000   1400.00   30.0000   38.7537   0.00662   9.65924   0.00076   0.01082   38.7530   0.00064   0.09674   121.58683
 72  1    10.0200   0.07000   1500.00   30.0000   38.6736   0.00964   9.94387   0.07613   1.08754   38.6095   0.06413   6.65553   120.63905
 73  1    10.3000   0.07000   1600.00   30.0000   38.5953   0.00723   10.2270   0.07297   1.04239   38.5343   0.06097   8.43696   121.52447
 74  1    10.4700   0.07000   1700.00   30.0000   38.5574   0.00723   10.4625   0.00753   0.10753   38.5511   0.00629   0.87046   121.54761
 75  1    10.6100   0.07000   1800.00   30.0000   38.5826   0.00903   10.6224   -0.0124   0.17768   38.5931   -0.0105   1.15709   120.91451
 76  1    4.53000   0.07000   300.000   30.0000   41.9755   0.01746   4.41287   0.11713   1.67323   41.8297   0.14584   8.35056   117.82979
 77  1    12.5300   0.07000   500.000   30.0000   35.5180   0.01265   12.7517   -0.2217   3.16744   35.6401   -0.1222   9.65914   118.75342
 78  1    12.9200   0.07000   700.000   30.0000   35.5144   0.01204   13.1234   -0.2034   2.90597   35.6266   -0.1122   9.31608   119.12113
 79  1    13.1700   0.07000   900.000   30.0000   35.5517   0.00783   13.4218   -0.2517   3.59643   35.6919   -0.1402   17.9080   123.04693
 80  1    13.6100   0.07000   1100.00   30.0000   35.5668   0.00723   13.7614   -0.1514   2.16300   35.6512   -0.0844   11.6770   123.42062
 81  1    13.4700   0.07000   1300.00   30.0000   35.9148   0.00843   13.5167   -0.0467   0.66692   35.9421   -0.0272   3.23148   122.39584
 82  1    13.1400   0.07000   1400.00   30.0000   36.1876   0.00783   13.2421   -0.1021   1.45826   36.2497   -0.0621   7.92927   122.72543
 83  1    12.9700   0.07000   1500.00   30.0000   36.4430   0.00964   13.0133   -0.0433   0.61804   36.4702   -0.0272   2.82319   121.41272
 84  1    12.6200   0.07000   1600.00   30.0000   36.8585   0.00723   12.5562   0.06378   0.91113   36.8162   0.04230   5.85409   122.71080
 85  1    12.2400   0.07000   1700.00   30.0000   37.1735   0.01024   12.2798   -0.0398   0.56904   37.2012   -0.0277   2.70966   120.90858
 86  1    9.89000   0.07000   500.000   30.0000   37.1705   0.00482   10.0417   -0.1517   2.16773   37.2748   -0.1043   21.6496   124.09881
 87  1    10.2500   0.07000   700.000   30.0000   37.1771   0.00542   10.4045   -0.1545   2.20656   37.2837   -0.1066   19.6678   123.52864
 88  1    10.6100   0.07000   900.000   30.0000   37.2036   0.00662   10.7394   -0.1294   1.84879   37.2934   -0.0898   13.5557   122.89161
 89  1    10.9600   0.07000   1100.00   30.0000   37.2102   0.00662   11.1039   -0.1439   2.05513   37.3105   -0.1003   15.1365   122.81898
 90  1    11.3500   0.07000   1300.00   30.0000   37.1530   0.00723   11.5609   -0.2109   3.01217   37.2997   -0.1467   20.3046   122.55760
 91  1    11.5900   0.07000   1400.00   30.0000   37.1102   0.00783   11.8101   -0.2201   3.14390   37.2628   -0.1525   19.4858   122.28507
 92  1    11.7800   0.07000   1500.00   30.0000   37.0994   0.00843   12.0129   -0.2329   3.32677   37.2609   -0.1615   19.1590   121.97379
 93  1    10.0300   0.07000   300.000   30.0000   36.9235   0.00482   10.0412   -0.0112   0.15975   36.9309   -0.0074   1.52898   125.62739
 94  1    12.9500   0.07000   500.000   30.0000   35.5481   0.00783   12.6967   0.25329   3.61843   35.4104   0.13765   17.5825   123.59439
 95  1    13.1200   0.07000   600.000   30.0000   35.4993   0.00843   12.9682   0.15179   2.16837   35.4170   0.08234   9.76682   122.86244
 96  1    13.3300   0.07000   700.000   30.0000   35.4794   0.00783   13.1874   0.14263   2.03759   35.4022   0.07729   9.87249   123.22005
 97  1    13.5600   0.07000   800.000   30.0000   35.4138   0.00843   13.4912   0.06880   0.98288   35.3767   0.03710   4.40018   122.63602
 98  1    13.7700   0.07000   900.000   30.0000   35.3735   0.00843   13.7489   0.02107   0.30102   35.3621   0.01133   1.34426   122.57702
 99  1    13.9800   0.07000   1000.00   30.0000   35.3542   0.00903   13.9677   0.01225   0.17507   35.3476   0.00659   0.72931   121.99348
100  1    14.2300   0.07000   1100.00   30.0000   35.3156   0.00964   14.2226   0.00739   0.10550   35.3117   0.00395   0.41016   121.38585
<-------------------------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    14.4700   0.07000   1200.00   30.0000   35.2518   0.01084   14.5253   -0.0553   0.79005   35.2812   -0.0294   2.71502   120.07904
102  1    14.7500   0.07000   1300.00   30.0000   35.2042   0.00964   14.7980   -0.0480   0.68588   35.2296   -0.0254   2.63672   121.32492
103  1    15.0100   0.07000   1400.00   30.0000   35.1639   0.00964   15.0574   -0.0474   0.67733   35.1889   -0.0250   2.59198   121.30698
104  1    15.2200   0.07000   1500.00   30.0000   35.1422   0.01024   15.2815   -0.0615   0.87823   35.1745   -0.0323   3.15940   120.66378
105  1    15.3600   0.07000   1600.00   30.0000   35.1988   0.00903   15.3570   0.00301   0.04298   35.1972   0.00159   0.17652   121.90649
106  1    15.3200   0.07000   1700.00   30.0000   35.3096   0.01024   15.3326   -0.0126   0.17982   35.3164   -0.0068   0.66251   120.74239
107  1    15.1700   0.07000   1800.00   30.0000   35.5457   0.01084   15.0851   0.08493   1.21335   35.4985   0.04717   4.35142   120.24618
108  1    20.3900   0.07000   800.000   30.0000   32.3780   0.00662   20.4934   -0.1034   1.47768   32.4145   -0.0365   5.50291   124.31494
109  1    20.1500   0.07000   500.000   30.0000   32.3244   0.00482   20.1203   0.02966   0.42365   32.3141   0.01031   2.14025   127.58270
110  1    20.2400   0.07000   600.000   30.0000   32.3275   0.00542   20.2867   -0.0467   0.66645   32.3437   -0.0163   3.00112   126.45003
111  1    20.3700   0.07000   700.000   30.0000   32.3660   0.00542   20.3518   0.01815   0.25932   32.3596   0.00636   1.17328   126.27483
112  1    20.4400   0.07000   800.000   30.0000   32.3913   0.00482   20.4558   -0.0158   0.22526   32.3968   -0.0056   1.15287   126.95937
113  1    20.5200   0.07000   900.000   30.0000   32.4383   0.00542   20.4991   0.02090   0.29864   32.4308   0.00741   1.36754   126.07439
114  1    20.4600   0.07000   1000.00   30.0000   32.5099   0.00482   20.4748   -0.0148   0.21136   32.5152   -0.0053   1.10220   126.78248
115  1    20.2500   0.07000   1100.00   30.0000   32.5900   0.00542   20.4298   -0.1798   2.56854   32.6557   -0.0657   12.1171   125.97191
116  1    20.0300   0.07000   1200.00   30.0000   32.7339   0.00662   20.2152   -0.1852   2.64620   32.8031   -0.0692   10.4403   124.27979
117  1    19.7400   0.07000   1300.00   30.0000   32.9321   0.00542   19.8673   -0.1273   1.81855   32.9810   -0.0489   9.02026   125.85988
118  1    19.3700   0.07000   1400.00   30.0000   33.1820   0.00542   19.4043   -0.0343   0.49043   33.1956   -0.0137   2.51900   125.76927
119  1    19.0100   0.07000   1500.00   30.0000   33.5096   0.00662   18.7778   0.23221   3.31726   33.4135   0.09610   14.5071   124.34919
120  1    18.5500   0.07000   1600.00   30.0000   33.8203   0.00602   18.2284   0.32163   4.59469   33.6815   0.13887   23.0606   124.94712
121  1    18.0600   0.07000   1700.00   30.0000   34.1491   0.00602   17.6725   0.38752   5.53603   33.9741   0.17508   29.0732   124.83855
122  1    17.4500   0.07000   1800.00   30.0000   34.4822   0.00903   17.1429   0.30715   4.38780   34.3362   0.14595   16.1567   121.72147
123  1    14.8100   0.07000   500.000   30.0000   34.5821   0.00723   14.5798   0.23019   3.28849   34.4725   0.10968   15.1779   124.33793
124  1    16.2300   0.07000   1300.00   30.0000   34.6068   0.00542   15.9773   0.25268   3.60967   34.4851   0.12175   22.4634   125.14101

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 124 DATA:
      CHI^2 (WEIGHTED)=   2.1547
      MAXIMUM DELTA-PRESSURE= 0.388


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -97.3     -13.3      -2.2
    Kp   :     -97.3     100.0      15.4       6.4
    Gamm0:     -13.3      15.4     100.0      95.0
    q    :      -2.2       6.4      95.0     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00104  -0.00034  -0.00026  -0.00006
    Kp   :  -0.00034   0.00012   0.00010   0.00006
    Gamm0:  -0.00026   0.00010   0.00369   0.00523
    q    :  -0.00006   0.00006   0.00523   0.00823

*****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/rbi/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:  51.1100           :Reference pressure volume: units are cm^3/mol
      K0:  13.75(3)          :Bulk modulus: units are GPa
      Kp:  4.934(11)         :dK/dP: dimensionless
     Kpp: -0.4140            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  117.980           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.19(6)           :Gruneisen parameter at Tref,Pref
       q:  1.42(9)           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>