***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/rbbr/weighted_all_lvp_precise_theta/run.mcr

***** Running macro

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


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


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


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



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

  THE 126 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    1.19000   0.00000   300.000   0.00000   39.2674   0.00289
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361

       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):41.74
          VALUE OF K0    (    10.000):16.28
          VALUE OF Kp    (     4.000):5.28
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.2800           :Bulk modulus: same units as pressure data
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :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    (    41.740):41.74
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):144.96
    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):2.18
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1.52

*****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:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.2800           :Bulk modulus: same units as pressure data
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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:  41.7400           :Reference pressure volume: units as volume data
      K0:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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/rbbr/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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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/rbbr/weighted_all_lvp_precise_theta/initial.eos


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


EOSFIT-7.6>list

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

  THE 126 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    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.16815   0.02185       INF   39.2289   0.03849   13.3169
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02212   -0.0121       INF   37.9253   -0.0175   9.66638
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36550   -0.0155   0.51669   36.2312   -0.0172   5.84321
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07953   0.03047   1.01563   34.5198   0.02606   9.40804
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19408   0.06592   1.64812   32.9087   0.04372   16.8821
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.51021   0.03978       INF   32.7200   0.02555   9.64421
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.37543   -0.0154       INF   31.6567   -0.0083   3.54161
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0781   -0.0581   2.90337   30.8217   -0.0272   17.3820
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1286   -0.0686   2.28825   29.9329   -0.0277   13.1467
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8777   -0.0177   0.11813   29.2465   -0.0064   2.07484
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5894   0.16059   8.02965   28.6035   0.05192   20.5289
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6929   -0.0129   0.42845   28.3118   -0.0039   1.41699
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5541   -0.1441       INF   27.8060   -0.0401   19.0459
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.4399   -0.0499   1.66372   27.2780   -0.0127   4.12982
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6702   0.32981       INF   26.8829   0.07867   26.6596
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.1604   -0.1404   4.67974   26.4244   -0.0305   14.8860
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.6608   -0.1908       INF   26.1176   -0.0391   18.5581
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723   3.06994   -0.0999   1.42773   36.6687   -0.1180   16.3218
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34661   0.08339   1.19133   38.0292   0.12471   34.5143
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57222   0.08778   1.25396   38.0545   0.13255   31.4433
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77401   0.05599   0.79988   38.1718   0.08624   20.4576
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93936   0.03064   0.43777   38.3402   0.04856   10.0805
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.93076   0.02924   0.41773   38.7647   0.04979   9.18707
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94859   0.00141   0.02018   39.2250   0.00259   0.47860
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.91315   0.00685   0.09789   39.7679   0.01380   1.90931
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.89471   -0.0047   0.06735   40.3703   -0.0105   1.33998
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06750   -0.0375   0.53569   35.0065   -0.0347   5.23514
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32566   -0.0457   0.65223   34.9936   -0.0423   7.79771
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47480   -0.0748   1.06852   35.1031   -0.0705   14.6381
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57054   -0.0905   1.29341   35.2545   -0.0876   20.7852
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60654   -0.0665   0.95060   35.4310   -0.0666   15.7909
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58000   -0.0200   0.28567   35.6557   -0.0209   4.33356
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51663   0.02337   0.33391   35.9343   0.02570   5.33519
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46105   0.02895   0.41356   36.2629   0.03370   6.21832
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39564   0.04436   0.63370   36.6127   0.05490   9.11718
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31520   0.12480   1.78291   36.9211   0.16443   22.7539
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40576   -0.0658   0.93946   32.5056   -0.0408   5.64400
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34509   -0.0451   0.64421   32.6743   -0.0288   3.99176
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31847   -0.0185   0.26387   32.8226   -0.0121   2.01752
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25574   0.03426   0.48947   32.9823   0.02325   4.28983
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20462   0.04538   0.64828   33.1682   0.03184   6.60921
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.15720   0.01280   0.18282   33.3901   0.00932   1.71875
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94102   0.15898   2.27115   33.6140   0.12144   20.1651
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77101   0.20899   2.98564   33.8872   0.16797   21.4558
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.62717   0.14283   2.04044   34.2503   0.12165   28.8580
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.36670   0.16330   2.33282   34.6656   0.14956   24.8342
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.11965   0.17035   2.43356   35.1139   0.16857   13.3295
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.88901   0.06099   0.87130   35.7078   0.06614   7.32136
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63658   0.07342   1.04885   36.2508   0.08743   10.3700
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11691   -0.1869   2.67012   34.2222   -0.1514   31.4157
<-------------------------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    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36613   -0.1861   2.65899   34.2085   -0.1508   27.8315
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62027   -0.3003   4.28962   34.2860   -0.2453   50.9076
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87242   -0.3424   4.89176   34.3063   -0.2806   77.6657
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.09922   -0.3392   4.84600   34.3102   -0.2790   57.9207
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.37634   -0.3463   4.94769   34.2804   -0.2843   67.4321
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67164   -0.2916   4.16622   34.1841   -0.2373   43.7781
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95276   -0.2428   3.46797   34.1051   -0.1962   36.2056
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.24384   -0.2038   2.91206   34.0267   -0.1636   33.9582
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.17546   0.17454   2.49338   33.9650   0.14259   26.3091
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.32743   0.40257   5.75096   33.8477   0.32853   68.1912
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.44833   0.26167   3.73819   34.0531   0.21954   36.4554
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.63985   0.07015   1.00216   34.2498   0.06018   9.08476
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77059   -0.1506   2.15126   34.5345   -0.1336   27.7378
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18807   -0.1481   2.11533   33.3726   -0.1051   21.8151
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42373   -0.1037   1.48191   33.3369   -0.0736   15.2732
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67354   -0.1535   2.19337   33.3587   -0.1093   20.1612
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92021   -0.1402   2.00300   33.3378   -0.0998   20.7129
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15255   -0.1226   1.75074   33.3241   -0.0873   18.1300
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.43872   -0.1787   2.55311   33.3250   -0.1273   26.4250
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.76716   -0.1772   2.53083   33.2541   -0.1251   25.9673
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.10673   -0.1567   2.23901   33.1626   -0.1095   22.7185
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.43398   -0.1140   1.62821   33.0650   -0.0787   16.3413
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.74155   -0.0815   1.16499   32.9892   -0.0559   11.5976
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0379   -0.0179   0.25569   32.9003   -0.0122   2.24310
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3015   -0.0015   0.02172   32.8663   -0.0010   0.19003
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5456   -0.0756   1.07979   32.9071   -0.0515   8.55151
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8287   -0.2187   3.12463   32.9692   -0.1497   13.0840
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024   4.30085   0.22915   3.27362   35.0350   0.21558   21.0576
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6798   -0.1498   2.14030   30.3357   -0.0648   6.72105
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1363   -0.2163   3.08990   30.3564   -0.0939   10.3957
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5401   -0.3701   5.28747   30.4401   -0.1626   26.9984
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8322   -0.2222   3.17480   30.4405   -0.0985   18.1739
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4704  -0.00038   0.00548   30.7071  -0.00018   0.03273
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1336   0.00641   0.09162   30.9723   0.00315   0.58136
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8284   0.14163   2.02329   31.1691   0.07258   10.9563
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3726   0.24737   3.53389   31.4693   0.13432   27.8807
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1290   0.11099   1.58559   31.8038   0.06351   10.5462
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88239   0.00761   0.10866   31.6097   0.00409   0.96917
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2542   -0.0042   0.05981   31.6571   -0.0023   0.54114
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5970   0.01301   0.18590   31.7060   0.00718   1.98638
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9629   -0.0029   0.04127   31.7618   -0.0016   0.38278
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4044   -0.0544   0.77708   31.7962   -0.0306   7.25431
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6322   -0.0422   0.60338   31.7882   -0.0238   4.93533
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8355   -0.0555   0.79347   31.8085   -0.0314   7.45339
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542   9.85659   0.17341   2.47729   31.3057   0.08892   16.4062
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8646   0.08544   1.22062   30.1559   0.03613   6.66596
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.1008   0.01919   0.27414   30.1760   0.00813   1.50056
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3633   -0.0333   0.47509   30.1796   -0.0141   2.34280
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.6005   -0.0405   0.57865   30.1749   -0.0172   3.17251
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8082   -0.0382   0.54580   30.1788   -0.0163   2.99936
<-------------------------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    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0700   -0.0900   1.28533   30.1827   -0.0383   7.95053
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3092   -0.0792   1.13088   30.1697   -0.0337   6.99363
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.77010   30.1609   -0.0526   10.9281
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8988   -0.1488   2.12609   30.1352   -0.0630   13.0783
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1381   -0.1281   1.83056   30.1179   -0.0542   11.2536
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.2976   -0.0776   1.10899   30.1220   -0.0330   6.84596
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3549   0.00513   0.07328   30.1561   0.00220   0.40646
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2729   0.04714   0.67339   30.2689   0.02071   3.82038
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0684   0.10164   1.45196   30.4338   0.04610   7.65550
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.7234   -0.3334   4.76328   27.8222   -0.0933   15.4887
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3542   -0.2042   2.91767   27.7145   -0.0560   9.30563
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4761   -0.2361   3.37233   27.7471   -0.0652   10.8221
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5818   -0.2118   3.02535   27.7691   -0.0588   9.76361
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6519   -0.2119   3.02753   27.8081   -0.0593   9.84912
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5996   -0.0796   1.13724   27.8448   -0.0225   5.34311
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5726   -0.1126   1.60792   27.9220   -0.0323   8.94003
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4269   -0.1769   2.52745   28.0446   -0.0519   14.3544
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1697   -0.1397   1.99571   28.1732   -0.0420   11.6216
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.8060   -0.0660   0.94231   28.3269   -0.0204   6.78927
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.3019   0.06814   0.97340   28.5110   0.02193   7.28209
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7348   0.27516   3.93091   28.6984   0.09223   30.6296
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1876   0.36242   5.17736   28.9274   0.12703   35.1562
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6026   0.45743   6.53466   29.1775   0.16837   31.0645
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0596   0.39036   5.57654   29.4857   0.15165   31.4767
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.7046   0.10536   1.50510   29.4198   0.03931   13.0553
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0824   0.14759   2.10846   29.5371   0.05695   15.7612

EOSFIT-7.6>fit
     126 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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.2800           :Bulk modulus: units are GPa
      Kp:  5.28000           :dK/dP: dimensionless
     Kpp: -0.4181            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.18000           :Gruneisen parameter at Tref,Pref
       q:  1.52000           :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        41.74000  [NOT REFINED]
 K0      1        16.31615          0.03615          0.04147           0.87
 Kp      1         5.25576         -0.02424          0.01550          -1.56
 Kpp     0        -0.41196  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16645         -0.01355          0.14284          -0.09
 q       1         1.47399         -0.04601          0.24828          -0.19
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  18.12 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        16.31632          0.00017          0.04038           0.00
 Kp      1         5.25576         -0.00000          0.01499          -0.00
 Kpp     0        -0.41195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16656          0.00011          0.13813           0.00
 q       1         1.47425          0.00025          0.24129           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.20 (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        41.74000  [NOT REFINED]
 K0      1        16.31632          0.00017          0.04038           0.00
 Kp      1         5.25576         -0.00000          0.01499          -0.00
 Kpp     0        -0.41195  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16656          0.00011          0.13813           0.00
 q       1         1.47425          0.00025          0.24129           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.20 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 126 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    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.16991   0.02009       INF   39.2320   0.03539   12.2413   373011.72
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02434   -0.0143       INF   37.9285   -0.0206   11.4295   634874.75
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36745   -0.0174   0.58163   36.2334   -0.0194   6.58266   1102.4669
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07984   0.03016   1.00524   34.5200   0.02582   9.32129   1098.3706
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19090   0.06910   1.72755   32.9065   0.04591   17.7306   619.15143
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50640   0.04360       INF   32.7175   0.02805   10.5872   59299.602
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.36737   -0.0074       INF   31.6524   -0.0040   1.69650   52970.297
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0655   -0.0455   2.27299   30.8158   -0.0214   13.6386   2431.8767
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1099   -0.0499   1.66235   29.9254   -0.0202   9.57226   1078.5243
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8532   0.00684   0.04562   29.2376   0.00247   0.80299   44.302052
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5588   0.19123   9.56135   28.5935   0.06200   24.5113   2173.5105
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6581   0.02189   0.72956   28.3011   0.00671   2.42224   1018.9250
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5121   -0.1021       INF   27.7944   -0.0285   13.5367   17519.840
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.3902  -0.00022   0.00731   27.2654  -0.00006   0.01925   956.86487
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6153   0.38472       INF   26.8696   0.09205   31.1933   6687.8774
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0945   -0.0745   2.48419   26.4101   -0.0162   7.92925   1011.6784
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.5881   -0.1181       INF   26.1027   -0.0243   11.5233   9482.6504
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723   3.07204   -0.1020   1.45765   36.6713   -0.1205   16.6728   99.288376
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34776   0.08224   1.17484   38.0310   0.12285   33.9991   96.304688
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57283   0.08717   1.24531   38.0556   0.13142   31.1755   96.071022
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77399   0.05601   0.80017   38.1720   0.08607   20.4187   95.876434
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93856   0.03144   0.44918   38.3391   0.04968   10.3125   95.623985
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92845   0.03155   0.45069   38.7610   0.05351   9.87260   95.031036
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94450   0.00550   0.07855   39.2176   0.01003   1.85107   94.497101
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90657   0.01343   0.19188   39.7548   0.02684   3.71410   93.758240
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88517   0.00483   0.06906   40.3491   0.01066   1.36142   93.048492
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06930   -0.0393   0.56140   35.0081   -0.0364   5.49082   100.25580
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32790   -0.0479   0.68434   34.9957   -0.0444   8.18552   100.22073
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47750   -0.0775   1.10720   35.1057   -0.0731   15.1702   100.04276
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57363   -0.0936   1.33758   35.2575   -0.0906   21.4910   99.831825
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60988   -0.0699   0.99822   35.4343   -0.0699   16.5700   99.506905
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58333   -0.0233   0.33333   35.6591   -0.0243   5.05094   99.055428
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51966   0.02034   0.29053   35.9377   0.02233   4.63445   98.603050
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46351   0.02649   0.37844   36.2659   0.03077   5.67708   98.102036
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39717   0.04283   0.61188   36.6148   0.05284   8.77448   97.572243
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31536   0.12464   1.78063   36.9220   0.16354   22.6309   96.954254
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40341   -0.0634   0.90583   32.5042   -0.0394   5.45132   103.11581
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34441   -0.0444   0.63436   32.6739   -0.0284   3.93633   102.64266
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31927   -0.0193   0.27530   32.8231   -0.0127   2.10747   102.68121
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25794   0.03206   0.45802   32.9838   0.02178   4.01816   102.49261
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20807   0.04193   0.59907   33.1706   0.02945   6.11354   102.30042
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16174   0.00826   0.11805   33.3934   0.00601   1.10923   101.86909
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94646   0.15354   2.19345   33.6181   0.11731   19.4791   101.28343
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77706   0.20294   2.89918   33.8921   0.16307   20.8296   100.48209
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63356   0.13644   1.94915   34.2558   0.11613   27.5476   100.70241
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37291   0.15709   2.24415   34.6715   0.14368   23.8587   99.881752
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12521   0.16479   2.35419   35.1198   0.16274   12.8683   98.085251
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89342   0.05658   0.80831   35.7128   0.06117   6.77153   98.290291
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63913   0.07087   1.01237   36.2542   0.08403   9.96726   97.714020
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11786   -0.1879   2.68371   34.2232   -0.1523   31.6097   101.73254
<-------------------------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    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36779   -0.1878   2.68273   34.2099   -0.1523   28.1053   101.39743
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62265   -0.3027   4.32363   34.2881   -0.2474   51.3463   101.36465
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87553   -0.3455   4.93620   34.3090   -0.2833   78.4079   101.44529
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10307   -0.3431   4.90103   34.3134   -0.2823   58.5945   101.20798
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38094   -0.3509   5.01337   34.2843   -0.2881   68.3343   101.29134
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67701   -0.2970   4.24293   34.1884   -0.2416   44.5812   101.13377
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95892   -0.2489   3.55601   34.1100   -0.2012   37.1164   101.15417
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25083   -0.2108   3.01183   34.0322   -0.1691   35.1095   101.29292
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18291   0.16709   2.38706   33.9712   0.13643   25.1724   100.86546
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33547   0.39453   5.63617   33.8545   0.32170   66.7754   100.85626
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45685   0.25315   3.61644   34.0605   0.21214   35.2265   100.54063
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64894   0.06106   0.87223   34.2576   0.05230   7.89503   100.38093
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.78008   -0.1601   2.28682   34.5427   -0.1418   29.4275   100.53860
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18770   -0.1477   2.10996   33.3725   -0.1050   21.7897   102.83443
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42432   -0.1043   1.49028   33.3374   -0.0741   15.3793   102.56639
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67507   -0.1551   2.21530   33.3599   -0.1105   20.3850   102.28944
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92271   -0.1427   2.03869   33.3397   -0.1017   21.1009   102.32497
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15603   -0.1260   1.80043   33.3267   -0.0899   18.6597   102.25314
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44315   -0.1832   2.61646   33.3282   -0.1305   27.0972   102.25115
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77256   -0.1826   2.60807   33.2580   -0.1290   26.7734   102.30339
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11314   -0.1631   2.33064   33.1671   -0.1140   23.6584   102.37210
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44143   -0.1214   1.73476   33.0702   -0.0839   17.4166   102.43464
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.75009   -0.0901   1.28694   32.9950   -0.0617   12.8154   102.48759
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0475   -0.0275   0.39340   32.9068   -0.0187   3.45228   102.39014
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3123   -0.0123   0.17526   32.8736   -0.0083   1.53505   102.41119
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5574   -0.0874   1.24914   32.9152   -0.0596   9.89062   102.25507
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8417   -0.2317   3.31041   32.9780   -0.1586   13.8581   100.17503
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024   4.30206   0.22794   3.25633   35.0359   0.21468   20.9693   100.49332
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6675   -0.1375   1.96381   30.3304   -0.0596   6.18084   102.63923
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1276   -0.2076   2.96600   30.3528   -0.0903   10.0013   102.77829
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5353   -0.3653   5.21836   30.4383   -0.1608   26.7013   105.16650
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8314   -0.2214   3.16354   30.4403   -0.0983   18.1447   105.39630
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4746   -0.0046   0.06606   30.7091   -0.0022   0.40013   104.96291
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1403  -0.00029   0.00420   30.9756  -0.00015   0.02780   104.66081
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8372   0.13275   1.89642   31.1735   0.06812   10.2825   103.76354
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3835   0.23652   3.37883   31.4750   0.12855   26.6831   104.15001
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1414   0.09858   1.40830   31.8109   0.05645   9.37372   103.38943
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.87707   0.01293   0.18474   31.6069   0.00696   1.65058   105.26787
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2519   -0.0019   0.02763   31.6558   -0.0011   0.25066   104.70159
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5978   0.01219   0.17407   31.7065   0.00673   1.86286   104.58063
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9667   -0.0067   0.09568   31.7639   -0.0037   0.88863   104.24820
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4111   -0.0611   0.87246   31.8000   -0.0344   8.15380   104.18092
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6403   -0.0503   0.71918   31.7928   -0.0284   5.88827   103.97842
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8451   -0.0651   0.92982   31.8139   -0.0369   8.74245   104.13179
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542   9.84730   0.18270   2.61003   31.3007   0.09389   17.3233   106.87582
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8517   0.09832   1.40456   30.1503   0.04168   7.68932   106.44356
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0898   0.03023   0.43182   30.1713   0.01285   2.37085   106.10541
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3540   -0.0240   0.34286   30.1757   -0.0102   1.69415   105.48705
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5931   -0.0331   0.47297   30.1718   -0.0141   2.59853   105.78189
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8027   -0.0327   0.46779   30.1765   -0.0140   2.57671   105.68427
<-------------------------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    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0663   -0.0863   1.23325   30.1813   -0.0368   7.64371   106.02202
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3074   -0.0774   1.10561   30.1690   -0.0330   6.85071   105.98171
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.77037   30.1611   -0.0528   10.9519   105.97094
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9006   -0.1506   2.15163   30.1361   -0.0639   13.2620   105.98290
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1418   -0.1318   1.88330   30.1196   -0.0559   11.6000   105.97080
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3034   -0.0834   1.19093   30.1245   -0.0355   7.36618   105.93060
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3628   -0.0028   0.03982   30.1595   -0.0012   0.22135   105.47127
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2831   0.03691   0.52729   30.2733   0.01624   2.99620   105.33464
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0809   0.08908   1.27264   30.4394   0.04047   6.71959   104.77775
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6939   -0.3039   4.34172   27.8142   -0.0853   14.1588   106.23872
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3159   -0.1659   2.36947   27.7041   -0.0456   7.57949   107.01109
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4407   -0.2007   2.86645   27.7375   -0.0556   9.22581   106.61865
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5494   -0.1794   2.56260   27.7602   -0.0499   8.29338   106.38845
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6227   -0.1827   2.60969   27.8001   -0.0513   8.51541   106.24763
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5739   -0.0539   0.77013   27.8376   -0.0153   3.62828   108.80984
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5503   -0.0903   1.28972   27.9157   -0.0260   7.19172   109.36456
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4084   -0.1584   2.26301   28.0393   -0.0466   12.8880   109.19761
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1552   -0.1252   1.78893   28.1690   -0.0377   10.4466   109.01080
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7957   -0.0557   0.79602   28.3238   -0.0173   5.74915   109.27484
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2961   0.07392   1.05599   28.5091   0.02385   7.92060   108.95557
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7334   0.27656   3.95085   28.6977   0.09291   30.8577   108.59903
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1903   0.35975   5.13921   28.9280   0.12638   34.9767   107.85782
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6091   0.45091   6.44152   29.1796   0.16633   30.6883   106.16198
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0696   0.38039   5.43415   29.4893   0.14806   30.7324   106.36765
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6863   0.12374   1.76768   29.4128   0.04629   15.3718   108.81100
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0818   0.14824   2.11767   29.5367   0.05732   15.8641   107.24651

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 126 DATA:
      CHI^2 (WEIGHTED)=  17.1967
      MAXIMUM DELTA-PRESSURE= 0.451


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -95.3      -5.4      -2.1
    Kp   :     -95.3     100.0       6.7       4.9
    Gamm0:      -5.4       6.7     100.0      94.9
    q    :      -2.1       4.9      94.9     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00163  -0.00058  -0.00030  -0.00021
    Kp   :  -0.00058   0.00022   0.00014   0.00018
    Gamm0:  -0.00030   0.00014   0.01908   0.03162
    q    :  -0.00021   0.00018   0.03162   0.05822

*****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
     126 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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.32(4)          :Bulk modulus: units are GPa
      Kp:  5.256(15)         :dK/dP: dimensionless
     Kpp: -0.4120            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17(14)          :Gruneisen parameter at Tref,Pref
       q:  1.5(2)            :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        41.74000  [NOT REFINED]
 K0      1        16.31630         -0.00002          0.04039          -0.00
 Kp      1         5.25577          0.00001          0.01499           0.00
 Kpp     0        -0.41196  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16656          0.00000          0.13817           0.00
 q       1         1.47426          0.00002          0.24135           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.21 (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        41.74000  [NOT REFINED]
 K0      1        16.31630         -0.00002          0.04039          -0.00
 Kp      1         5.25577          0.00001          0.01499           0.00
 Kpp     0        -0.41196  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16656          0.00000          0.13817           0.00
 q       1         1.47426          0.00002          0.24135           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  17.21 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 126 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    1.19000   0.00000   300.000   0.00000   39.2674   0.00289   1.16991   0.02009       INF   39.2320   0.03539   12.2413   373011.72
  2  1    2.01000   0.00000   300.000   0.00000   37.9079   0.00181   2.02433   -0.0143       INF   37.9285   -0.0206   11.4295   634874.75
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.36745   -0.0174   0.58160   36.2334   -0.0194   6.58137   1102.4669
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.07984   0.03016   1.00524   34.5200   0.02582   9.32129   1098.3668
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.19090   0.06910   1.72751   32.9065   0.04591   17.7276   619.14996
  6  1    7.55000   0.00000   300.000   0.00000   32.7455   0.00265   7.50640   0.04360       INF   32.7175   0.02805   10.5857   59299.602
  7  1    9.36000   0.00000   300.000   0.00000   31.6484   0.00235   9.36737   -0.0074       INF   31.6524   -0.0040   1.69731   52970.297
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0655   -0.0455   2.27327   30.8158   -0.0214   13.6373   2431.9146
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1099   -0.0499   1.66267   29.9254   -0.0202   9.57407   1078.5359
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8532   0.00683   0.04555   29.2376   0.00246   0.80174   44.301991
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5588   0.19121   9.56059   28.5935   0.06199   24.5106   2173.3708
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6581   0.02187   0.72899   28.3011   0.00671   2.42086   1018.9608
 13  1    19.4100   0.00000   300.000   0.00000   27.7659   0.00211   19.5121   -0.1021       INF   27.7944   -0.0285   13.5385   17528.689
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.3902  -0.00024   0.00807   27.2654  -0.00006   0.02111   956.86487
 15  1    23.0000   0.00000   300.000   0.00000   26.9616   0.00295   22.6153   0.38469       INF   26.8696   0.09204   31.1894   6694.1406
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0946   -0.0746   2.48540   26.4101   -0.0162   7.93111   1011.7151
 17  1    26.4700   0.00000   300.000   0.00000   26.0785   0.00211   26.5882   -0.1182       INF   26.1028   -0.0243   11.5269   9486.1738
 18  1    2.97000   0.07000   300.000   30.0000   36.5508   0.00723   3.07203   -0.1020   1.45763   36.6713   -0.1205   16.6728   99.286995
 19  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.34776   0.08224   1.17485   38.0310   0.12285   34.0002   96.302071
 20  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57283   0.08717   1.24532   38.0556   0.13142   31.1746   96.068085
 21  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77399   0.05601   0.80018   38.1720   0.08608   20.4205   95.873497
 22  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93856   0.03144   0.44919   38.3391   0.04968   10.3125   95.621384
 23  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92845   0.03155   0.45068   38.7610   0.05350   9.87189   95.028481
 24  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94450   0.00550   0.07854   39.2176   0.01003   1.85107   94.493576
 25  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90657   0.01343   0.19185   39.7548   0.02684   3.71463   93.754097
 26  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88517   0.00483   0.06902   40.3491   0.01065   1.36093   93.044685
 27  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.06930   -0.0393   0.56139   35.0081   -0.0364   5.49024   100.25430
 28  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.32790   -0.0479   0.68432   34.9957   -0.0444   8.18552   100.22063
 29  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.47750   -0.0775   1.10717   35.1057   -0.0731   15.1702   100.04271
 30  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57363   -0.0936   1.33757   35.2575   -0.0906   21.4892   99.831200
 31  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.60987   -0.0699   0.99820   35.4343   -0.0699   16.5700   99.505547
 32  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58333   -0.0233   0.33330   35.6591   -0.0243   5.05014   99.054085
 33  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.51966   0.02034   0.29057   35.9377   0.02233   4.63445   98.601753
 34  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46351   0.02649   0.37847   36.2659   0.03077   5.67637   98.100616
 35  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39717   0.04283   0.61191   36.6148   0.05285   8.77575   97.570923
 36  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31535   0.12465   1.78065   36.9220   0.16356   22.6325   96.952286
 37  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.40341   -0.0634   0.90585   32.5042   -0.0394   5.45185   103.11743
 38  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.34441   -0.0444   0.63437   32.6739   -0.0284   3.93633   102.64382
 39  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.31927   -0.0193   0.27528   32.8231   -0.0127   2.10747   102.68259
 40  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.25794   0.03206   0.45804   32.9838   0.02178   4.01816   102.49417
 41  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.20806   0.04194   0.59908   33.1706   0.02945   6.11354   102.30167
 42  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16173   0.00827   0.11808   33.3934   0.00602   1.11064   101.86923
 43  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94646   0.15354   2.19349   33.6181   0.11731   19.4797   101.28426
 44  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77706   0.20294   2.89921   33.8921   0.16308   20.8306   100.48209
 45  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63356   0.13644   1.94920   34.2558   0.11613   27.5494   100.70309
 46  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37291   0.15709   2.24419   34.6715   0.14368   23.8587   99.881012
 47  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12520   0.16480   2.35423   35.1198   0.16274   12.8686   98.083939
 48  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.89342   0.05658   0.80835   35.7127   0.06117   6.77195   98.288292
 49  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63913   0.07087   1.01241   36.2542   0.08403   9.96726   97.713432
 50  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.11786   -0.1879   2.68369   34.2232   -0.1523   31.6097   101.73248
<-------------------------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    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.36779   -0.1878   2.68271   34.2099   -0.1523   28.1046   101.39681
 52  1    6.32000   0.07000   700.000   30.0000   34.0408   0.00482   6.62265   -0.3027   4.32362   34.2881   -0.2474   51.3455   101.36471
 53  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.87553   -0.3455   4.93618   34.3090   -0.2833   78.4089   101.44603
 54  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10307   -0.3431   4.90100   34.3134   -0.2823   58.5945   101.20735
 55  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38093   -0.3509   5.01334   34.2842   -0.2881   68.3325   101.29074
 56  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67700   -0.2970   4.24290   34.1884   -0.2416   44.5812   101.13370
 57  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.95892   -0.2489   3.55597   34.1100   -0.2012   37.1164   101.15623
 58  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25082   -0.2108   3.01177   34.0322   -0.1691   35.1087   101.29441
 59  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18290   0.16710   2.38712   33.9712   0.13643   25.1717   100.86682
 60  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33546   0.39454   5.63623   33.8545   0.32171   66.7770   100.85616
 61  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45685   0.25315   3.61650   34.0605   0.21214   35.2272   100.53941
 62  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64894   0.06106   0.87230   34.2576   0.05230   7.89503   100.38107
 63  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.78007   -0.1601   2.28673   34.5426   -0.1418   29.4267   100.54007
 64  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.18770   -0.1477   2.10997   33.3725   -0.1050   21.7897   102.83506
 65  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.42432   -0.1043   1.49027   33.3374   -0.0741   15.3793   102.56709
 66  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.67507   -0.1551   2.21530   33.3599   -0.1105   20.3850   102.29021
 67  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92271   -0.1427   2.03867   33.3397   -0.1017   21.1017   102.32636
 68  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.15603   -0.1260   1.80040   33.3267   -0.0899   18.6597   102.25452
 69  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44315   -0.1832   2.61643   33.3282   -0.1305   27.0972   102.25254
 70  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77256   -0.1826   2.60804   33.2580   -0.1290   26.7734   102.30478
 71  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11314   -0.1631   2.33059   33.1671   -0.1140   23.6576   102.37334
 72  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44143   -0.1214   1.73472   33.0702   -0.0839   17.4166   102.43603
 73  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.75008   -0.0901   1.28687   32.9950   -0.0617   12.8154   102.48759
 74  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0475   -0.0275   0.39334   32.9068   -0.0187   3.45087   102.39275
 75  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3123   -0.0123   0.17518   32.8735   -0.0083   1.53435   102.41273
 76  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5574   -0.0874   1.24905   32.9152   -0.0596   9.88998   102.25784
 77  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8417   -0.2317   3.31031   32.9780   -0.1586   13.8578   100.17636
 78  1    4.53000   0.07000   300.000   30.0000   35.2506   0.01024   4.30206   0.22794   3.25636   35.0359   0.21468   20.9693   100.49253
 79  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6675   -0.1375   1.96390   30.3305   -0.0596   6.18124   102.64101
 80  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1276   -0.2076   2.96608   30.3528   -0.0903   10.0013   102.78180
 81  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5353   -0.3653   5.21838   30.4383   -0.1608   26.7013   105.17101
 82  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8315   -0.2215   3.16358   30.4403   -0.0983   18.1454   105.39913
 83  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4746   -0.0046   0.06604   30.7091   -0.0022   0.40013   104.96572
 84  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1403  -0.00029   0.00418   30.9756  -0.00015   0.02710   104.66386
 85  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8372   0.13275   1.89648   31.1735   0.06812   10.2828   103.76797
 86  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3835   0.23652   3.37887   31.4750   0.12855   26.6819   104.15141
 87  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1414   0.09859   1.40837   31.8109   0.05645   9.37404   103.39082
 88  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.87707   0.01293   0.18470   31.6069   0.00696   1.65103   105.26929
 89  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2519   -0.0019   0.02766   31.6558   -0.0011   0.25021   104.70443
 90  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.5978   0.01219   0.17409   31.7065   0.00673   1.86233   104.58176
 91  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9667   -0.0067   0.09567   31.7639   -0.0037   0.88818   104.24945
 92  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4111   -0.0611   0.87243   31.8000   -0.0344   8.15425   104.18342
 93  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6403   -0.0503   0.71911   31.7927   -0.0284   5.88788   103.97982
 94  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8451   -0.0651   0.92978   31.8139   -0.0368   8.74155   104.13335
 95  1    10.0300   0.07000   300.000   30.0000   31.3946   0.00542   9.84730   0.18270   2.60993   31.3007   0.09389   17.3233   106.87772
 96  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8517   0.09831   1.40445   30.1503   0.04168   7.68967   106.44640
 97  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0898   0.03022   0.43174   30.1713   0.01285   2.37014   106.10852
 98  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3540   -0.0240   0.34295   30.1757   -0.0102   1.69478   105.48956
 99  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5931   -0.0331   0.47304   30.1718   -0.0141   2.59959   105.78612
100  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8027   -0.0328   0.46786   30.1765   -0.0140   2.57707   105.68797
<-------------------------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    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0663   -0.0863   1.23331   30.1813   -0.0368   7.64371   106.02345
102  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3074   -0.0774   1.10564   30.1690   -0.0330   6.85071   105.98431
103  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5939   -0.1239   1.77040   30.1611   -0.0528   10.9527   105.97403
104  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9006   -0.1506   2.15164   30.1361   -0.0639   13.2616   105.98717
105  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1418   -0.1318   1.88329   30.1196   -0.0559   11.6000   105.97365
106  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3034   -0.0834   1.19092   30.1245   -0.0355   7.36539   105.93485
107  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3628   -0.0028   0.03980   30.1595   -0.0012   0.22135   105.47462
108  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2831   0.03691   0.52731   30.2733   0.01624   2.99690   105.33913
109  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0809   0.08909   1.27269   30.4394   0.04047   6.71990   104.77943
110  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6939   -0.3039   4.34194   27.8142   -0.0853   14.1597   106.23866
111  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3159   -0.1659   2.36977   27.7041   -0.0457   7.58076   107.01385
112  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4407   -0.2007   2.86669   27.7375   -0.0556   9.22676   106.62508
113  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5494   -0.1794   2.56285   27.7602   -0.0500   8.29465   106.39394
114  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6227   -0.1827   2.60991   27.8001   -0.0513   8.51604   106.25130
115  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5739   -0.0539   0.77035   27.8376   -0.0153   3.63009   108.81560
116  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5503   -0.0903   1.28991   27.9157   -0.0260   7.19277   109.36805
117  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4084   -0.1584   2.26321   28.0393   -0.0466   12.8896   109.20107
118  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1552   -0.1252   1.78907   28.1690   -0.0377   10.4466   109.01373
119  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7957   -0.0557   0.79615   28.3238   -0.0173   5.74915   109.28115
120  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2961   0.07391   1.05591   28.5091   0.02385   7.92060   108.95892
121  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7334   0.27656   3.95080   28.6977   0.09291   30.8570   108.60529
122  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1903   0.35975   5.13921   28.9280   0.12638   34.9778   107.86362
123  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6091   0.45091   6.44152   29.1796   0.16633   30.6887   106.16261
124  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0696   0.38039   5.43417   29.4893   0.14806   30.7332   106.37102
125  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6863   0.12373   1.76753   29.4128   0.04628   15.3693   108.81559
126  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0818   0.14824   2.11765   29.5367   0.05732   15.8641   107.24940

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 126 DATA:
      CHI^2 (WEIGHTED)=  17.2054
      MAXIMUM DELTA-PRESSURE= 0.451


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -95.3      -5.4      -2.1
    Kp   :     -95.3     100.0       6.7       4.9
    Gamm0:      -5.4       6.7     100.0      94.9
    q    :      -2.1       4.9      94.9     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00163  -0.00058  -0.00030  -0.00021
    Kp   :  -0.00058   0.00022   0.00014   0.00018
    Gamm0:  -0.00030   0.00014   0.01909   0.03164
    q    :  -0.00021   0.00018   0.03164   0.05825

*****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/rbbr/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:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.32(4)          :Bulk modulus: units are GPa
      Kp:  5.256(15)         :dK/dP: dimensionless
     Kpp: -0.4120            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  144.960           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.17(14)          :Gruneisen parameter at Tref,Pref
       q:  1.5(2)            :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/rbbr/weighted_all_lvp_precise_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>