***********************************************************************************************************************
*                                                                                                                     *
*                                                     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_floor_0p005_precise_theta/run.mcr

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_floor_0p005_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 123 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   0.00500   300.000   0.00000   39.2674   0.00289
  2  1    2.01000   0.00500   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   0.00500   300.000   0.00000   32.7455   0.00265
  7  1    9.36000   0.00500   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   0.00500   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   0.00500   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   0.00500   300.000   0.00000   26.0785   0.00211
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542
<------------------------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   34.0408   0.00482
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361

       Esds available for all data points for:  P, V
      Esds available for some data points for:  T

EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters


INPUT EOS>pr

     Available equations of state are:
     1=Murnaghan, 2=Birch-Murnaghan, 3=Vinet, 4=Natural Strain, 5=Tait, 6=APL, 7=Kumar,

     Input choice (0 for none, space for no change):2

INPUT ORDER OF EOS (2,3,4):3


INPUT EOS PARAMETERS, <CR> FOR NO CHANGE:
          VALUE OF V0    (     1.000):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_floor_0p005_precise_theta/initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  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_floor_0p005_precise_theta/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_floor_0p005_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 123 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   0.00500   300.000   0.00000   39.2674   0.00289   1.16815   0.02185   4.36935   39.2289   0.03849   13.3169
  2  1    2.01000   0.00500   300.000   0.00000   37.9079   0.00181   2.02212   -0.0121   2.42434   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   0.00500   300.000   0.00000   32.7455   0.00265   7.51021   0.03978   7.95698   32.7200   0.02555   9.64421
  7  1    9.36000   0.00500   300.000   0.00000   31.6484   0.00235   9.37543   -0.0154   3.08628   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   0.00500   300.000   0.00000   27.7659   0.00211   19.5541   -0.1441   28.8109   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   0.00500   300.000   0.00000   26.9616   0.00295   22.6702   0.32981   65.9618   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   0.00500   300.000   0.00000   26.0785   0.00211   26.6608   -0.1908   38.1660   26.1176   -0.0391   18.5581
 18  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
 19  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
 20  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
 21  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
 22  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
 23  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
 24  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
 25  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
 26  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
 27  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
 28  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
 29  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
 30  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
 31  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
 32  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
 33  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
 34  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
 35  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
 36  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
 37  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
 38  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
 39  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
 40  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
 41  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
 42  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
 43  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
 44  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
 45  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
 46  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
 47  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
 48  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
 49  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
 50  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
<-------------------------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   34.0408   0.00482   6.62027   -0.3003   4.28962   34.2860   -0.2453   50.9076
 52  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
 53  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
 54  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
 55  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
 56  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
 57  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
 58  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
 59  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
 60  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
 61  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
 62  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
 63  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
 64  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
 65  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
 66  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
 67  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
 68  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
 69  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
 70  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
 71  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
 72  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
 73  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
 74  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
 75  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
 76  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
 77  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
 78  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
 79  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
 80  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
 81  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
 82  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
 83  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
 84  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
 85  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
 86  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
 87  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
 88  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
 89  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
 90  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
 91  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
 92  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
 93  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
 94  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
 95  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
 96  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
 97  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
 98  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
 99  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
100  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
<-------------------------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    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.8988   -0.1488   2.12609   30.1352   -0.0630   13.0783
102  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
103  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
104  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
105  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
106  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
107  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
108  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
109  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
110  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
111  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
112  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
113  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
114  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
115  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
116  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
117  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
118  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
119  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
120  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
121  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
122  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
123  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
     123 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:     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        16.37205          0.09205          0.07439           1.24
 Kp      1         5.23845         -0.04155          0.02555          -1.63
 Kpp     0        -0.40686  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16020         -0.01980          0.12393          -0.16
 q       1         1.48003         -0.03997          0.21496          -0.19
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  13.54 (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        16.37214          0.00009          0.07246           0.00
 Kp      1         5.23868          0.00023          0.02456           0.01
 Kpp     0        -0.40691  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16034          0.00013          0.11984           0.00
 q       1         1.48022          0.00019          0.20955           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  12.88 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        41.74000  [NOT REFINED]
 K0      1        16.37213         -0.00001          0.07246          -0.00
 Kp      1         5.23868         -0.00001          0.02456          -0.00
 Kpp     0        -0.40690  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16032         -0.00001          0.11983          -0.00
 q       1         1.48018         -0.00004          0.20952          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  12.87 (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        16.37213         -0.00001          0.07246          -0.00
 Kp      1         5.23868         -0.00001          0.02456          -0.00
 Kpp     0        -0.40690  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16032         -0.00001          0.11983          -0.00
 q       1         1.48018         -0.00004          0.20952          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  12.87 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 123 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   0.00500   300.000   0.00000   39.2674   0.00289   1.17331   0.01669   3.33817   39.2381   0.02934   10.1483   36108.680
  2  1    2.01000   0.00500   300.000   0.00000   37.9079   0.00181   2.02964   -0.0196   3.92733   37.9361   -0.0282   15.6334   37619.855
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.37504   -0.0250   0.83456   36.2418   -0.0278   9.43575   1102.4424
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08943   0.02057   0.68571   34.5282   0.01762   6.36062   1098.3483
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.20190   0.05810   1.45241   32.9138   0.03860   14.9081   619.14435
  6  1    7.55000   0.00500   300.000   0.00000   32.7455   0.00265   7.51754   0.03246   6.49223   32.7246   0.02090   7.88639   23875.973
  7  1    9.36000   0.00500   300.000   0.00000   31.6484   0.00235   9.37892   -0.0189   3.78399   31.6586   -0.0102   4.35534   22785.898
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0769   -0.0569   2.84629   30.8212   -0.0268   17.0860   2431.9521
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1207   -0.0607   2.02440   29.9298   -0.0246   11.6690   1078.5474
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8631   -0.0031   0.02089   29.2412   -0.0011   0.36827   44.302181
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5676   0.18241   9.12046   28.5963   0.05920   23.4043   2173.6501
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6660   0.01395   0.46514   28.3036   0.00428   1.54643   1019.1037
 13  1    19.4100   0.00500   300.000   0.00000   27.7659   0.00211   19.5183   -0.1083   21.6579   27.7962   -0.0303   14.3747   12204.925
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.3944   -0.0044   0.14801   27.2665   -0.0011   0.36889   957.11719
 15  1    23.0000   0.00500   300.000   0.00000   26.9616   0.00295   22.6181   0.38193   76.3863   26.8701   0.09149   31.0059   5742.1323
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0941   -0.0741   2.47059   26.4101   -0.0162   7.89571   1011.8986
 17  1    26.4700   0.00500   300.000   0.00000   26.0785   0.00211   26.5856   -0.1156   23.1224   26.1023   -0.0238   11.2943   7683.8794
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.35105   0.07895   1.12785   38.0361   0.11775   32.5876   96.648140
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57523   0.08477   1.21093   38.0594   0.12758   30.2642   96.413483
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77546   0.05454   0.77911   38.1744   0.08366   19.8467   96.217545
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93903   0.03097   0.44248   38.3399   0.04884   10.1383   95.963043
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92756   0.03244   0.46347   38.7596   0.05490   10.1295   95.363564
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94228   0.00772   0.11027   39.2136   0.01405   2.59220   94.822250
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90288   0.01712   0.24456   39.7476   0.03411   4.71970   94.073654
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88002   0.00998   0.14259   40.3378   0.02194   2.80226   93.355316
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07658   -0.0466   0.66547   35.0149   -0.0431   6.50491   100.64875
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.33429   -0.0543   0.77552   35.0016   -0.0503   9.27223   100.61744
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.48287   -0.0829   1.18390   35.1107   -0.0781   16.2115   100.43922
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57793   -0.0979   1.39907   35.2616   -0.0947   22.4629   100.22639
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61305   -0.0731   1.04358   35.4374   -0.0730   17.3103   99.898315
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58531   -0.0253   0.36154   35.6612   -0.0264   5.47376   99.441406
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52038   0.01962   0.28022   35.9385   0.02151   4.46500   98.982689
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46297   0.02703   0.38610   36.2653   0.03135   5.78336   98.476105
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39535   0.04465   0.63790   36.6126   0.05500   9.13365   97.940102
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31221   0.12779   1.82556   36.9182   0.16739   23.1635   97.314613
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.41275   -0.0728   1.03931   32.5100   -0.0452   6.25633   103.54660
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.35268   -0.0527   0.75256   32.6792   -0.0338   4.67060   103.07314
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32648   -0.0265   0.37823   32.8279   -0.0174   2.89548   103.11300
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.26405   0.02595   0.37065   32.9879   0.01762   3.25098   102.92289
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.21309   0.03691   0.52733   33.1741   0.02592   5.38033   102.72794
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16566   0.00434   0.06199   33.3962   0.00315   0.58207   102.29333
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94919   0.15081   2.15442   33.6203   0.11518   19.1256   101.70140
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77860   0.20140   2.87713   33.8934   0.16175   20.6615   100.88866
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63391   0.13609   1.94416   34.2562   0.11576   27.4608   101.11152
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37196   0.15804   2.25771   34.6708   0.14443   23.9829   100.28025
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12293   0.16707   2.38675   35.1177   0.16483   13.0336   98.465446
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.88978   0.06022   0.86023   35.7089   0.06501   7.19636   98.670029
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63408   0.07592   1.08459   36.2483   0.08989   10.6613   98.086250
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12606   -0.1961   2.80087   34.2298   -0.1589   32.9819   102.14359
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37506   -0.1951   2.78654   34.2158   -0.1582   29.1842   101.80872
<-------------------------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   34.0408   0.00482   6.62898   -0.3090   4.41407   34.2932   -0.2525   52.4018   101.77785
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.88092   -0.3509   5.01320   34.3133   -0.2876   79.6009   101.86102
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10750   -0.3475   4.96432   34.3169   -0.2858   59.3245   101.62135
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38444   -0.3544   5.06340   34.2870   -0.2908   68.9849   101.70618
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67959   -0.2996   4.27980   34.1904   -0.2436   44.9479   101.54817
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.96057   -0.2506   3.57956   34.1113   -0.2024   37.3430   101.57079
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25154   -0.2115   3.02208   34.0327   -0.1696   35.2109   101.70998
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18250   0.16750   2.39289   33.9709   0.13668   25.2182   101.27760
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33406   0.39594   5.65632   33.8536   0.32265   66.9726   101.26875
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45442   0.25558   3.65114   34.0586   0.21402   35.5395   100.94852
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64554   0.06446   0.92088   34.2548   0.05517   8.32808   100.78897
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77566   -0.1557   2.22374   34.5386   -0.1377   28.5898   100.94750
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19657   -0.1566   2.23667   33.3788   -0.1113   23.0978   103.25927
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.43222   -0.1122   1.60319   33.3430   -0.0797   16.5432   102.99223
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.68201   -0.1620   2.31449   33.3649   -0.1154   21.2957   102.71556
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92868   -0.1487   2.12406   33.3439   -0.1059   21.9821   102.75276
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.16103   -0.1310   1.87184   33.3302   -0.0934   19.3969   102.68204
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44720   -0.1872   2.67425   33.3311   -0.1334   27.6919   102.68016
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77567   -0.1857   2.65239   33.2601   -0.1311   27.2223   102.73412
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11530   -0.1653   2.36146   33.1686   -0.1155   23.9664   102.80291
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44264   -0.1226   1.75195   33.0710   -0.0847   17.5852   102.86832
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.75033   -0.0903   1.29035   32.9952   -0.0619   12.8463   102.92020
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0468   -0.0268   0.38290   32.9063   -0.0182   3.35867   102.82430
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3106   -0.0106   0.15072   32.8724   -0.0072   1.31968   102.84436
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5547   -0.0847   1.21050   32.9133   -0.0577   9.58149   102.68828
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8380   -0.2280   3.25774   32.9754   -0.1560   13.6321   100.59010
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6766   -0.1466   2.09439   30.3344   -0.0636   6.59634   103.07936
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1347   -0.2147   3.06668   30.3559   -0.0935   10.3463   103.22590
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5402   -0.3702   5.28915   30.4406   -0.1631   27.0776   105.63778
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8344   -0.2244   3.20501   30.4416   -0.0997   18.3914   105.87085
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4757   -0.0057   0.08147   30.7096   -0.0027   0.49374   105.43139
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1405  -0.00049   0.00698   30.9757  -0.00025   0.04575   105.12742
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8365   0.13347   1.90674   31.1732   0.06850   10.3407   104.22105
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3818   0.23816   3.40226   31.4741   0.12945   26.8692   104.60825
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1388   0.10120   1.44569   31.8094   0.05795   9.62203   103.83650
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88664   0.00336   0.04797   31.6120   0.00181   0.42848   105.72177
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2595   -0.0095   0.13552   31.6600   -0.0052   1.22753   105.15874
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.6033   0.00667   0.09527   31.7095   0.00368   1.01985   105.03810
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9702   -0.0102   0.14544   31.7659   -0.0057   1.35014   104.70344
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4125   -0.0625   0.89313   31.8008   -0.0352   8.34836   104.63605
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6408   -0.0508   0.72526   31.7930   -0.0286   5.93895   104.43188
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8445   -0.0645   0.92139   31.8135   -0.0365   8.66282   104.58644
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8608   0.08924   1.27486   30.1541   0.03786   6.98444   106.91502
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0978   0.02220   0.31712   30.1747   0.00944   1.74197   106.57692
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3610   -0.0310   0.44234   30.1787   -0.0132   2.18729   105.95863
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5990   -0.0390   0.55729   30.1743   -0.0166   3.06376   106.25828
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8076   -0.0376   0.53708   30.1785   -0.0160   2.95960   106.16119
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0701   -0.0901   1.28717   30.1829   -0.0385   7.98300   106.50206
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3101   -0.0801   1.14427   30.1702   -0.0342   7.09538   106.46206
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5955   -0.1255   1.79348   30.1618   -0.0535   11.1011   106.45046
<-------------------------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    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9011   -0.1511   2.15897   30.1363   -0.0641   13.3126   106.46577
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1413   -0.1313   1.87532   30.1194   -0.0557   11.5560   106.45267
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3018   -0.0818   1.16817   30.1238   -0.0348   7.22880   106.41357
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3602  -0.00021   0.00301   30.1584  -0.00009   0.01654   105.94994
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2796   0.04040   0.57720   30.2718   0.01778   3.28090   105.81140
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0766   0.09344   1.33489   30.4374   0.04246   7.05088   105.24629
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6945   -0.3045   4.35064   27.8145   -0.0855   14.2031   106.73373
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3195   -0.1695   2.42209   27.7052   -0.0467   7.75685   107.50388
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4433   -0.2033   2.90459   27.7383   -0.0564   9.35884   107.11756
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5511   -0.1811   2.58645   27.7607   -0.0505   8.38017   106.88664
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6234   -0.1834   2.61963   27.8004   -0.0515   8.55690   106.74938
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5738   -0.0538   0.76798   27.8376   -0.0153   3.62286   109.32690
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5493   -0.0893   1.27512   27.9155   -0.0257   7.11623   109.88586
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4066   -0.1566   2.23757   28.0388   -0.0461   12.7560   109.72143
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1528   -0.1228   1.75411   28.1683   -0.0370   10.2518   109.52839
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7927   -0.0527   0.75316   28.3229   -0.0164   5.44510   109.79802
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2926   0.07738   1.10536   28.5079   0.02499   8.29813   109.47479
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7296   0.28045   4.00641   28.6964   0.09429   31.3144   109.11082
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1859   0.36412   5.20175   28.9264   0.12800   35.4244   108.36272
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6042   0.45578   6.51112   29.1777   0.16822   31.0371   106.64939
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0642   0.38583   5.51183   29.4871   0.15025   31.1869   106.85821
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6945   0.11550   1.64997   29.4159   0.04323   14.3583   109.30526
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0816   0.14836   2.11947   29.5366   0.05741   15.8879   107.74255

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 123 DATA:
      CHI^2 (WEIGHTED)=  12.8745
      MAXIMUM DELTA-PRESSURE= 0.456


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -98.3      -9.4      -1.2
    Kp   :     -98.3     100.0      10.4       3.2
    Gamm0:      -9.4      10.4     100.0      94.6
    q    :      -1.2       3.2      94.6     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00525  -0.00175  -0.00082  -0.00018
    Kp   :  -0.00175   0.00060   0.00030   0.00016
    Gamm0:  -0.00082   0.00030   0.01436   0.02374
    q    :  -0.00018   0.00016   0.02374   0.04390

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


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

EOSFIT-7.6>fit
     123 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:  16.37(7)          :Bulk modulus: units are GPa
      Kp:  5.24(2)           :dK/dP: dimensionless
     Kpp: -0.4069            :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:  2.16(12)          :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:     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        16.37210         -0.00003          0.07246          -0.00
 Kp      1         5.23869          0.00002          0.02456           0.00
 Kpp     0        -0.40691  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16034          0.00002          0.11984           0.00
 q       1         1.48022          0.00004          0.20954           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  12.88 (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        16.37210         -0.00003          0.07246          -0.00
 Kp      1         5.23869          0.00002          0.02456           0.00
 Kpp     0        -0.40691  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       144.96001  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.16034          0.00002          0.11984           0.00
 q       1         1.48022          0.00004          0.20954           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =  12.88 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 123 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   0.00500   300.000   0.00000   39.2674   0.00289   1.17331   0.01669   3.33846   39.2381   0.02934   10.1483   36109.699
  2  1    2.01000   0.00500   300.000   0.00000   37.9079   0.00181   2.02963   -0.0196   3.92690   37.9361   -0.0282   15.6334   37619.008
  3  1    3.35000   0.03000   300.000   0.00000   36.2140   0.00295   3.37503   -0.0250   0.83448   36.2418   -0.0278   9.43575   1102.4424
  4  1    5.11000   0.03000   300.000   0.00000   34.5458   0.00277   5.08943   0.02057   0.68577   34.5282   0.01762   6.36199   1098.3445
  5  1    7.26000   0.04000   300.000   0.00000   32.9524   0.00259   7.20190   0.05810   1.45242   32.9138   0.03860   14.9081   619.14288
  6  1    7.55000   0.00500   300.000   0.00000   32.7455   0.00265   7.51754   0.03246   6.49233   32.7246   0.02090   7.88639   23880.439
  7  1    9.36000   0.00500   300.000   0.00000   31.6484   0.00235   9.37892   -0.0189   3.78437   31.6586   -0.0102   4.35534   22790.201
  8  1    11.0200   0.02000   300.000   0.00000   30.7945   0.00157   11.0769   -0.0569   2.84657   30.8212   -0.0268   17.0908   2431.9146
  9  1    13.0600   0.03000   300.000   0.00000   29.9052   0.00211   13.1207   -0.0607   2.02471   29.9298   -0.0246   11.6699   1078.5590
 10  1    14.8600   0.15000   300.000   0.00000   29.2401   0.00307   14.8631   -0.0031   0.02097   29.2412   -0.0011   0.36951   44.302147
 11  1    16.7500   0.02000   300.000   0.00000   28.6555   0.00253   16.5676   0.18239   9.11961   28.5963   0.05919   23.4028   2173.7898
 12  1    17.6800   0.03000   300.000   0.00000   28.3079   0.00277   17.6661   0.01393   0.46444   28.3036   0.00428   1.54437   1019.1037
 13  1    19.4100   0.00500   300.000   0.00000   27.7659   0.00211   19.5183   -0.1083   21.6625   27.7962   -0.0303   14.3792   12204.925
 14  1    21.3900   0.03000   300.000   0.00000   27.2654   0.00307   21.3945   -0.0045   0.14890   27.2665   -0.0011   0.37199   957.11719
 15  1    23.0000   0.00500   300.000   0.00000   26.9616   0.00295   22.6181   0.38190   76.3798   26.8701   0.09149   31.0046   5743.6685
 16  1    25.0200   0.03000   300.000   0.00000   26.3939   0.00205   25.0942   -0.0742   2.47186   26.4101   -0.0162   7.89851   1011.9354
 17  1    26.4700   0.00500   300.000   0.00000   26.0785   0.00211   26.5857   -0.1157   23.1308   26.1023   -0.0238   11.2979   7681.5708
 18  1    2.43000   0.07000   500.000   30.0000   38.1539   0.00361   2.35105   0.07895   1.12784   38.0361   0.11775   32.5876   96.647820
 19  1    2.66000   0.07000   600.000   30.0000   38.1870   0.00422   2.57524   0.08476   1.21091   38.0594   0.12757   30.2633   96.413818
 20  1    2.83000   0.07000   700.000   30.0000   38.2581   0.00422   2.77547   0.05453   0.77906   38.1744   0.08366   19.8458   96.217842
 21  1    2.97000   0.07000   800.000   30.0000   38.3887   0.00482   2.93903   0.03097   0.44241   38.3399   0.04884   10.1383   95.963371
 22  1    2.96000   0.07000   900.000   30.0000   38.8145   0.00542   2.92756   0.03244   0.46336   38.7596   0.05488   10.1253   95.363564
 23  1    2.95000   0.07000   1000.00   30.0000   39.2276   0.00542   2.94229   0.00771   0.11013   39.2136   0.01403   2.58938   94.822243
 24  1    2.92000   0.07000   1100.00   30.0000   39.7817   0.00723   2.90289   0.01711   0.24438   39.7476   0.03409   4.71706   94.074257
 25  1    2.89000   0.07000   1200.00   30.0000   40.3598   0.00783   2.88004   0.00996   0.14235   40.3379   0.02191   2.79837   93.355621
 26  1    5.03000   0.07000   500.000   30.0000   34.9718   0.00662   5.07658   -0.0466   0.66545   35.0149   -0.0431   6.50548   100.64867
 27  1    5.28000   0.07000   600.000   30.0000   34.9513   0.00542   5.33428   -0.0543   0.77550   35.0016   -0.0503   9.27223   100.61671
 28  1    5.40000   0.07000   700.000   30.0000   35.0326   0.00482   5.48287   -0.0829   1.18390   35.1107   -0.0781   16.2122   100.43858
 29  1    5.48000   0.07000   800.000   30.0000   35.1669   0.00422   5.57793   -0.0979   1.39907   35.2616   -0.0947   22.4620   100.22584
 30  1    5.54000   0.07000   900.000   30.0000   35.3644   0.00422   5.61305   -0.0731   1.04359   35.4374   -0.0730   17.3103   99.897621
 31  1    5.56000   0.07000   1000.00   30.0000   35.6348   0.00482   5.58531   -0.0253   0.36156   35.6612   -0.0264   5.47297   99.441406
 32  1    5.54000   0.07000   1100.00   30.0000   35.9600   0.00482   5.52039   0.01961   0.28018   35.9385   0.02151   4.46421   98.982735
 33  1    5.49000   0.07000   1200.00   30.0000   36.2966   0.00542   5.46298   0.02702   0.38604   36.2653   0.03134   5.78195   98.476776
 34  1    5.44000   0.07000   1300.00   30.0000   36.6676   0.00602   5.39535   0.04465   0.63781   36.6126   0.05500   9.13238   97.940102
 35  1    5.44000   0.07000   1400.00   30.0000   37.0855   0.00723   5.31222   0.12778   1.82543   36.9182   0.16739   23.1625   97.313995
 36  1    8.34000   0.07000   500.000   30.0000   32.4648   0.00723   8.41275   -0.0728   1.03933   32.5100   -0.0452   6.25633   103.54660
 37  1    8.30000   0.07000   600.000   30.0000   32.6454   0.00723   8.35268   -0.0527   0.75254   32.6792   -0.0338   4.67060   103.07153
 38  1    8.30000   0.07000   700.000   30.0000   32.8104   0.00602   8.32647   -0.0265   0.37820   32.8279   -0.0174   2.89548   103.11262
 39  1    8.29000   0.07000   800.000   30.0000   33.0055   0.00542   8.26405   0.02595   0.37068   32.9879   0.01763   3.25239   102.92289
 40  1    8.25000   0.07000   900.000   30.0000   33.2001   0.00482   8.21309   0.03691   0.52734   33.1741   0.02592   5.38112   102.72794
 41  1    8.17000   0.07000   1000.00   30.0000   33.3994   0.00542   8.16566   0.00434   0.06200   33.3962   0.00316   0.58277   102.29041
 42  1    8.10000   0.07000   1100.00   30.0000   33.7354   0.00602   7.94919   0.15081   2.15443   33.6203   0.11518   19.1256   101.69987
 43  1    7.98000   0.07000   1200.00   30.0000   34.0552   0.00783   7.77860   0.20140   2.87715   33.8934   0.16176   20.6620   100.88934
 44  1    7.77000   0.07000   1300.00   30.0000   34.3720   0.00422   7.63391   0.13609   1.94416   34.2562   0.11576   27.4608   101.11217
 45  1    7.53000   0.07000   1400.00   30.0000   34.8152   0.00602   7.37196   0.15804   2.25770   34.6708   0.14443   23.9829   100.28088
 46  1    7.29000   0.07000   1500.00   30.0000   35.2825   0.01265   7.12293   0.16707   2.38671   35.1177   0.16482   13.0330   98.464561
 47  1    6.95000   0.07000   1600.00   30.0000   35.7739   0.00903   6.88979   0.06021   0.86015   35.7089   0.06500   7.19594   98.668686
 48  1    6.71000   0.07000   1700.00   30.0000   36.3382   0.00843   6.63409   0.07591   1.08446   36.2483   0.08987   10.6600   98.085777
 49  1    5.93000   0.07000   500.000   30.0000   34.0709   0.00482   6.12606   -0.1961   2.80085   34.2298   -0.1589   32.9819   102.14301
 50  1    6.18000   0.07000   600.000   30.0000   34.0576   0.00542   6.37506   -0.1951   2.78652   34.2158   -0.1582   29.1835   101.80865
<-------------------------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   34.0408   0.00482   6.62898   -0.3090   4.41405   34.2932   -0.2525   52.4018   101.77704
 52  1    6.53000   0.07000   800.000   30.0000   34.0257   0.00361   6.88092   -0.3509   5.01319   34.3133   -0.2876   79.6009   101.86029
 53  1    6.76000   0.07000   900.000   30.0000   34.0311   0.00482   7.10750   -0.3475   4.96430   34.3169   -0.2858   59.3253   101.62130
 54  1    7.03000   0.07000   1000.00   30.0000   33.9962   0.00422   7.38444   -0.3544   5.06338   34.2870   -0.2908   68.9849   101.70609
 55  1    7.38000   0.07000   1100.00   30.0000   33.9468   0.00542   7.67959   -0.2996   4.27979   34.1904   -0.2436   44.9479   101.54803
 56  1    7.71000   0.07000   1200.00   30.0000   33.9089   0.00542   7.96057   -0.2506   3.57955   34.1113   -0.2024   37.3430   101.56941
 57  1    8.04000   0.07000   1300.00   30.0000   33.8631   0.00482   8.25154   -0.2115   3.02207   34.0327   -0.1696   35.2109   101.71011
 58  1    8.35000   0.07000   1400.00   30.0000   34.1076   0.00542   8.18250   0.16750   2.39289   33.9709   0.13668   25.2189   101.27911
 59  1    8.73000   0.07000   1500.00   30.0000   34.1762   0.00482   8.33406   0.39594   5.65632   33.8536   0.32266   66.9734   101.26749
 60  1    8.71000   0.07000   1600.00   30.0000   34.2726   0.00602   8.45442   0.25558   3.65114   34.0586   0.21402   35.5395   100.94839
 61  1    8.71000   0.07000   1700.00   30.0000   34.3099   0.00662   8.64554   0.06446   0.92088   34.2548   0.05517   8.32866   100.78897
 62  1    8.62000   0.07000   1800.00   30.0000   34.4009   0.00482   8.77566   -0.1557   2.22376   34.5386   -0.1377   28.5914   100.94750
 63  1    7.04000   0.07000   500.000   30.0000   33.2675   0.00482   7.19657   -0.1566   2.23666   33.3788   -0.1113   23.0978   103.25934
 64  1    7.32000   0.07000   600.000   30.0000   33.2633   0.00482   7.43222   -0.1122   1.60317   33.3430   -0.0797   16.5432   102.99223
 65  1    7.52000   0.07000   700.000   30.0000   33.2494   0.00542   7.68201   -0.1620   2.31447   33.3649   -0.1154   21.2957   102.71494
 66  1    7.78000   0.07000   800.000   30.0000   33.2380   0.00482   7.92868   -0.1487   2.12404   33.3439   -0.1059   21.9821   102.75276
 67  1    8.03000   0.07000   900.000   30.0000   33.2368   0.00482   8.16103   -0.1310   1.87183   33.3302   -0.0934   19.3961   102.68065
 68  1    8.26000   0.07000   1000.00   30.0000   33.1977   0.00482   8.44720   -0.1872   2.67424   33.3311   -0.1334   27.6911   102.68002
 69  1    8.59000   0.07000   1100.00   30.0000   33.1290   0.00482   8.77567   -0.1857   2.65237   33.2601   -0.1311   27.2223   102.73272
 70  1    8.95000   0.07000   1200.00   30.0000   33.0531   0.00482   9.11530   -0.1653   2.36143   33.1686   -0.1155   23.9656   102.80277
 71  1    9.32000   0.07000   1300.00   30.0000   32.9863   0.00482   9.44264   -0.1226   1.75193   33.0710   -0.0847   17.5844   102.86707
 72  1    9.66000   0.07000   1400.00   30.0000   32.9333   0.00482   9.75032   -0.0903   1.29029   32.9952   -0.0619   12.8455   102.92020
 73  1    10.0200   0.07000   1500.00   30.0000   32.8881   0.00542   10.0468   -0.0268   0.38286   32.9063   -0.0182   3.35796   102.82446
 74  1    10.3000   0.07000   1600.00   30.0000   32.8652   0.00542   10.3105   -0.0105   0.15068   32.8724   -0.0071   1.31897   102.84452
 75  1    10.4700   0.07000   1700.00   30.0000   32.8556   0.00602   10.5547   -0.0847   1.21044   32.9133   -0.0577   9.58086   102.68828
 76  1    10.6100   0.07000   1800.00   30.0000   32.8195   0.01144   10.8380   -0.2280   3.25768   32.9754   -0.1560   13.6321   100.59010
 77  1    12.5300   0.07000   500.000   30.0000   30.2709   0.00964   12.6766   -0.1466   2.09446   30.3345   -0.0636   6.59654   103.07849
 78  1    12.9200   0.07000   700.000   30.0000   30.2625   0.00903   13.1347   -0.2147   3.06669   30.3559   -0.0935   10.3471   103.22547
 79  1    13.1700   0.07000   900.000   30.0000   30.2775   0.00602   13.5402   -0.3702   5.28916   30.4406   -0.1631   27.0776   105.63748
 80  1    13.6100   0.07000   1100.00   30.0000   30.3420   0.00542   13.8343   -0.2243   3.20499   30.4416   -0.0997   18.3910   105.86969
 81  1    13.4700   0.07000   1300.00   30.0000   30.7069   0.00542   13.4757   -0.0057   0.08142   30.7096   -0.0027   0.49338   105.42997
 82  1    13.1400   0.07000   1400.00   30.0000   30.9755   0.00542   13.1405  -0.00048   0.00692   30.9757  -0.00024   0.04434   105.12555
 83  1    12.9700   0.07000   1500.00   30.0000   31.2417   0.00662   12.8365   0.13348   1.90680   31.1732   0.06850   10.3410   104.22244
 84  1    12.6200   0.07000   1600.00   30.0000   31.6036   0.00482   12.3818   0.23816   3.40234   31.4741   0.12946   26.8708   104.60683
 85  1    12.2400   0.07000   1700.00   30.0000   31.8674   0.00602   12.1388   0.10121   1.44580   31.8094   0.05795   9.62203   103.83747
 86  1    9.89000   0.07000   500.000   30.0000   31.6138   0.00422   9.88664   0.00336   0.04794   31.6120   0.00180   0.42803   105.72160
 87  1    10.2500   0.07000   700.000   30.0000   31.6548   0.00422   10.2595   -0.0095   0.13550   31.6599   -0.0052   1.22617   105.15842
 88  1    10.6100   0.07000   900.000   30.0000   31.7132   0.00361   10.6033   0.00667   0.09530   31.7095   0.00368   1.01879   105.03824
 89  1    10.9600   0.07000   1100.00   30.0000   31.7602   0.00422   10.9702   -0.0102   0.14538   31.7659   -0.0057   1.34969   104.70329
 90  1    11.3500   0.07000   1300.00   30.0000   31.7656   0.00422   11.4125   -0.0625   0.89309   31.8008   -0.0352   8.34745   104.63557
 91  1    11.5900   0.07000   1400.00   30.0000   31.7644   0.00482   11.6408   -0.0508   0.72520   31.7930   -0.0286   5.93895   104.43064
 92  1    11.7800   0.07000   1500.00   30.0000   31.7770   0.00422   11.8445   -0.0645   0.92132   31.8135   -0.0365   8.66237   104.58675
 93  1    12.9500   0.07000   500.000   30.0000   30.1920   0.00542   12.8608   0.08923   1.27478   30.1542   0.03785   6.98409   106.91386
 94  1    13.1200   0.07000   600.000   30.0000   30.1842   0.00542   13.0978   0.02219   0.31707   30.1747   0.00944   1.74127   106.57692
 95  1    13.3300   0.07000   700.000   30.0000   30.1655   0.00602   13.3610   -0.0310   0.44237   30.1787   -0.0132   2.18729   105.95772
 96  1    13.5600   0.07000   800.000   30.0000   30.1577   0.00542   13.5990   -0.0390   0.55731   30.1743   -0.0166   3.06412   106.25714
 97  1    13.7700   0.07000   900.000   30.0000   30.1625   0.00542   13.8076   -0.0376   0.53708   30.1785   -0.0160   2.95960   106.15976
 98  1    13.9800   0.07000   1000.00   30.0000   30.1444   0.00482   14.0701   -0.0901   1.28720   30.1829   -0.0385   7.98300   106.50113
 99  1    14.2300   0.07000   1100.00   30.0000   30.1360   0.00482   14.3101   -0.0801   1.14425   30.1702   -0.0342   7.09419   106.46182
100  1    14.4700   0.07000   1200.00   30.0000   30.1083   0.00482   14.5955   -0.1255   1.79345   30.1618   -0.0535   11.1003   106.45096
<-------------------------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    14.7500   0.07000   1300.00   30.0000   30.0722   0.00482   14.9011   -0.1511   2.15893   30.1363   -0.0641   13.3123   106.46459
102  1    15.0100   0.07000   1400.00   30.0000   30.0637   0.00482   15.1413   -0.1313   1.87525   30.1194   -0.0557   11.5556   106.45218
103  1    15.2200   0.07000   1500.00   30.0000   30.0890   0.00482   15.3018   -0.0818   1.16809   30.1238   -0.0348   7.22682   106.41213
104  1    15.3600   0.07000   1600.00   30.0000   30.1583   0.00542   15.3602  -0.00021   0.00293   30.1584  -0.00009   0.01654   105.94826
105  1    15.3200   0.07000   1700.00   30.0000   30.2896   0.00542   15.2796   0.04041   0.57729   30.2718   0.01779   3.28195   105.81024
106  1    15.1700   0.07000   1800.00   30.0000   30.4799   0.00602   15.0765   0.09345   1.33501   30.4374   0.04246   7.05120   105.24629
107  1    20.3900   0.07000   800.000   30.0000   27.7289   0.00602   20.6946   -0.3046   4.35080   27.8145   -0.0855   14.2034   106.73280
108  1    20.1500   0.07000   500.000   30.0000   27.6585   0.00602   20.3196   -0.1696   2.42236   27.7052   -0.0467   7.75749   107.50209
109  1    20.2400   0.07000   600.000   30.0000   27.6820   0.00602   20.4433   -0.2033   2.90484   27.7383   -0.0564   9.36010   107.11385
110  1    20.3700   0.07000   700.000   30.0000   27.7103   0.00602   20.5511   -0.1811   2.58664   27.7608   -0.0505   8.38143   106.88389
111  1    20.4400   0.07000   800.000   30.0000   27.7488   0.00602   20.6234   -0.1834   2.61985   27.8004   -0.0515   8.55721   106.74476
112  1    20.5200   0.07000   900.000   30.0000   27.8223   0.00422   20.5738   -0.0538   0.76817   27.8376   -0.0153   3.62331   109.32623
113  1    20.4600   0.07000   1000.00   30.0000   27.8897   0.00361   20.5493   -0.0893   1.27523   27.9155   -0.0257   7.11781   109.88586
114  1    20.2500   0.07000   1100.00   30.0000   27.9927   0.00361   20.4066   -0.1566   2.23767   28.0388   -0.0461   12.7565   109.71851
115  1    20.0300   0.07000   1200.00   30.0000   28.1312   0.00361   20.1528   -0.1228   1.75419   28.1683   -0.0370   10.2523   109.52839
116  1    19.7400   0.07000   1300.00   30.0000   28.3065   0.00301   19.7927   -0.0527   0.75318   28.3229   -0.0164   5.44510   109.79802
117  1    19.3700   0.07000   1400.00   30.0000   28.5329   0.00301   19.2926   0.07738   1.10539   28.5079   0.02499   8.29813   109.47479
118  1    19.0100   0.07000   1500.00   30.0000   28.7907   0.00301   18.7295   0.28045   4.00649   28.6964   0.09429   31.3156   109.11376
119  1    18.5500   0.07000   1600.00   30.0000   29.0544   0.00361   18.1859   0.36413   5.20183   28.9264   0.12800   35.4260   108.36272
120  1    18.0600   0.07000   1700.00   30.0000   29.3459   0.00542   17.6042   0.45579   6.51123   29.1777   0.16822   31.0371   106.64939
121  1    17.4500   0.07000   1800.00   30.0000   29.6374   0.00482   17.0642   0.38584   5.51194   29.4871   0.15025   31.1861   106.85535
122  1    14.8100   0.07000   500.000   30.0000   29.4591   0.00301   14.6945   0.11549   1.64983   29.4159   0.04323   14.3583   109.30508
123  1    16.2300   0.07000   1300.00   30.0000   29.5940   0.00361   16.0816   0.14837   2.11950   29.5366   0.05740   15.8868   107.74046

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 123 DATA:
      CHI^2 (WEIGHTED)=  12.8764
      MAXIMUM DELTA-PRESSURE= 0.456


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      K0        Kp        Gamm0     q
    K0   :     100.0     -98.3      -9.4      -1.2
    Kp   :     -98.3     100.0      10.4       3.2
    Gamm0:      -9.4      10.4     100.0      94.6
    q    :      -1.2       3.2      94.6     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     K0        Kp        Gamm0     q
    K0   :   0.00525  -0.00175  -0.00082  -0.00018
    Kp   :  -0.00175   0.00060   0.00030   0.00016
    Gamm0:  -0.00082   0.00030   0.01436   0.02375
    q    :  -0.00018   0.00016   0.02375   0.04391

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


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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/rubidium-halides-farla-2025-eosfit7c/rbbr/weighted_floor_0p005_precise_theta/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 16-OCT-2026 at 09:36
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  41.7400           :Reference pressure volume: units are cm^3/mol
      K0:  16.37(7)          :Bulk modulus: units are GPa
      Kp:  5.24(2)           :dK/dP: dimensionless
     Kpp: -0.4069            :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:  2.16(12)          :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_floor_0p005_precise_theta/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>