***********************************************************************************************************************
*                                                                                                                     *
*                                                     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:  3-OCT-2026 14:09                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/cold.dat



        The title on the file is: Miozzi author-described staged reconstruction
             The data in the file is for:T  ,P  ,V
               with esds in the file for:P  ,V

Only data available is for V: This will be selected

           The title on the data file is:  Miozzi author-described staged reconstruction

  THE  36 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        CM^3/MOL
  1  1    10.7000   0.20000   298.000   12.8350   0.00060
  2  1    11.4000   0.20000   298.000   12.7844   0.00120
  3  1    12.0000   0.20000   298.000   12.7525   0.00060
  4  1    14.3000   0.20000   298.000   12.6224   0.00060
  5  1    16.0000   0.20000   298.000   12.5194   0.00060
  6  1    17.4000   0.20000   298.000   12.4411   0.00060
  7  1    18.9000   0.20000   298.000   12.3731   0.00120
  8  1    20.5000   0.20000   298.000   12.2852   0.00060
  9  1    21.7000   0.20000   298.000   12.2195   0.00060
 10  1    22.8000   0.20000   298.000   12.1647   0.00060
 11  1    24.3000   0.20000   298.000   12.0907   0.00120
 12  1    25.7000   0.20000   298.000   12.0130   0.00060
 13  1    28.1000   0.20000   298.000   11.9010   0.00482
 14  1    29.4000   0.20000   298.000   11.8570   0.00120
 15  1    30.8000   0.20000   298.000   11.7932   0.00120
 16  1    40.2150   0.00000   300.000   11.4740   0.00120
 17  1    40.4073   0.00000   300.000   11.4818   0.00241
 18  1    44.6724   0.00000   300.000   11.3704   0.00060
 19  1    46.5960   0.00000   300.000   11.2981   0.00181
 20  1    72.2300   0.00000   300.000   10.6333   0.00000
 21  1    83.3107   0.00000   300.000   10.4093   0.00301
 22  1    109.254   0.00000   300.000   9.96845   0.00120
 23  1    109.477   0.00000   300.000   9.97869   0.00120
 24  1    112.333   0.00000   300.000   9.94617   0.00181
 25  1    112.302   0.00000   300.000   9.94376   0.00120
 26  1    75.8024   0.00000   300.000   10.5550   0.00241
 27  1    77.0708   0.00000   300.000   10.5502   0.00181
 28  1    82.2444   0.00000   300.000   10.4623   0.00181
 29  1    84.1094   0.00000   300.000   10.3870   0.00361
 30  1    86.7596   0.00000   300.000   10.3388   0.00241
 31  1    84.5603   0.00000   300.000   10.3737   0.00241
 32  1    89.5790   0.00000   300.000   10.2918   0.00120
 33  1    99.9535   0.00000   300.000   10.1449   0.00120
 34  1    101.860   0.00000   300.000   10.1292   0.00120
 35  1    106.644   0.00000   300.000   10.0214   0.00181
 36  1    107.122   0.00000   300.000   10.0082   0.00120

      Esds available for some data points for:  P, V

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):13.73650307356
          VALUE OF K0    (    10.000):129
          VALUE OF Kp    (     4.000):6.24
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7365           :Reference pressure volume: units as volume data
      K0:  129.000           :Bulk modulus: same units as pressure data
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :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>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:  13.7365           :Reference pressure volume: units as volume data
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  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:  13.7365           :Reference pressure volume: units are cm^3/mol
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  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>fit
      36 data for V will be used in least-squares
 
 
  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:  13.7365           :Reference pressure volume: units are cm^3/mol
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  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)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.73427         -0.00223          0.05903          -0.04
 K0      1       128.50856         -0.49144          8.14994          -0.06
 Kp      1         6.28668          0.04668          0.30437           0.15
 Kpp     0        -0.08874  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.73426         -0.00001          0.05879          -0.00
 K0      1       128.51010          0.00155          8.11737           0.00
 Kp      1         6.28684          0.00016          0.30638           0.00
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************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      1        13.73426         -0.00001          0.05879          -0.00
 K0      1       128.51010          0.00155          8.11737           0.00
 Kp      1         6.28684          0.00016          0.30638           0.00
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE  36 LOADED DATA ARE AS FOLLOWS:
<--------------------Observed Values----------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                        CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   12.8350   0.00060   10.7548   -0.0548   0.27401   12.8387   -0.0037   6.08108   1.0000000
  2  1    11.4000   0.20000   298.000   12.7844   0.00120   11.5226   -0.1226   0.61314   12.7924   -0.0080   6.63613   1.0000000
  3  1    12.0000   0.20000   298.000   12.7525   0.00060   12.0176   -0.0176   0.08780   12.7536   -0.0011   1.86708   1.0000000
  4  1    14.3000   0.20000   298.000   12.6224   0.00060   14.1214   0.17860   0.89302   12.6118   0.01065   17.6842   1.0000000
  5  1    16.0000   0.20000   298.000   12.5194   0.00060   15.8904   0.10960   0.54800   12.5132   0.00620   10.2998   1.0000000
  6  1    17.4000   0.20000   298.000   12.4411   0.00060   17.2997   0.10032   0.50158   12.4357   0.00545   9.05669   1.0000000
  7  1    18.9000   0.20000   298.000   12.3731   0.00120   18.5720   0.32803   1.64013   12.3559   0.01716   14.2509   1.0000000
  8  1    20.5000   0.20000   298.000   12.2852   0.00060   20.2835   0.21649   1.08246   12.2743   0.01084   18.0009   1.0000000
  9  1    21.7000   0.20000   298.000   12.2195   0.00060   21.6131   0.08695   0.43474   12.2153   0.00422   7.00115   1.0000000
 10  1    22.8000   0.20000   298.000   12.1647   0.00060   22.7581   0.04187   0.20936   12.1628   0.00197   3.27650   1.0000000
 11  1    24.3000   0.20000   298.000   12.0907   0.00120   24.3584   -0.0585   0.29225   12.0933   -0.0027   2.20360   1.0000000
 12  1    25.7000   0.20000   298.000   12.0130   0.00060   26.1041   -0.4041   2.02032   12.0307   -0.0177   29.4045   1.0000000
 13  1    28.1000   0.20000   298.000   11.9010   0.00482   28.7481   -0.6481   3.24071   11.9278   -0.0269   5.57531   1.0000000
 14  1    29.4000   0.20000   298.000   11.8570   0.00120   29.8285   -0.4285   2.14263   11.8743   -0.0173   14.3776   1.0000000
 15  1    30.8000   0.20000   298.000   11.7932   0.00120   31.4420   -0.6420   3.20987   11.8183   -0.0251   20.8792   1.0000000
 16  1    40.2150   0.00000   300.000   11.4740   0.00120   40.3641   -0.1491       INF   11.4789   -0.0049   4.08414   1.0000000
 17  1    40.4073   0.00000   300.000   11.4818   0.00241   40.1270   0.28031       INF   11.4726   0.00925   3.84105   1.0000000
 18  1    44.6724   0.00000   300.000   11.3704   0.00060   43.5940   1.07835       INF   11.3370   0.03337   55.4090   1.0000000
 19  1    46.5960   0.00000   300.000   11.2981   0.00181   45.9535   0.64243       INF   11.2789   0.01921   10.6340   1.0000000
 20  1    72.2300   0.00000   300.000   10.6333   0.00000   72.4559   -0.2260       INF   10.6381   -0.0048       INF   1.0000000
 21  1    83.3107   0.00000   300.000   10.4093   0.00301   83.7229   -0.4121       INF   10.4170   -0.0077   2.56830   1.0000000
 22  1    109.254   0.00000   300.000   9.96845   0.00120   110.323   -1.0687       INF   9.98425   -0.0158   13.1194   1.0000000
 23  1    109.477   0.00000   300.000   9.97869   0.00120   109.629   -0.1520       INF   9.98094   -0.0023   1.87025   1.0000000
 24  1    112.333   0.00000   300.000   9.94617   0.00181   111.845   0.48727       INF   9.93910   0.00707   3.91416   1.0000000
 25  1    112.302   0.00000   300.000   9.94376   0.00120   112.011   0.29036       INF   9.93954   0.00421   3.49820   1.0000000
 26  1    75.8024   0.00000   300.000   10.5550   0.00241   76.2399   -0.4375       INF   10.5639   -0.0089   3.68982   1.0000000
 27  1    77.0708   0.00000   300.000   10.5502   0.00181   76.4779   0.59286       INF   10.5382   0.01194   6.60895   1.0000000
 28  1    82.2444   0.00000   300.000   10.4623   0.00181   80.9335   1.31089       INF   10.4372   0.02509   13.8904   1.0000000
 29  1    84.1094   0.00000   300.000   10.3870   0.00361   84.9197   -0.8103       INF   10.4020   -0.0151   4.16675   1.0000000
 30  1    86.7596   0.00000   300.000   10.3388   0.00241   87.5573   -0.7977       INF   10.3532   -0.0144   5.99398   1.0000000
 31  1    84.5603   0.00000   300.000   10.3737   0.00241   85.6381   -1.0779       INF   10.3937   -0.0199   8.26567   1.0000000
 32  1    89.5790   0.00000   300.000   10.2918   0.00120   90.1963   -0.6173       INF   10.3027   -0.0109   9.03372   1.0000000
 33  1    99.9535   0.00000   300.000   10.1449   0.00120   98.9010   1.05251       INF   10.1279   0.01699   14.1100   1.0000000
 34  1    101.860   0.00000   300.000   10.1292   0.00120   99.8703   1.98928       INF   10.0975   0.03172   26.3323   1.0000000
 35  1    106.644   0.00000   300.000   10.0214   0.00181   106.775   -0.1308       INF   10.0234   -0.0020   1.09850   1.0000000
 36  1    107.122   0.00000   300.000   10.0082   0.00120   107.652   -0.5303       INF   10.0162   -0.0080   6.64088   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  36 DATA:
      MAXIMUM DELTA-PRESSURE= 1.989


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -98.2      94.2
    K0   :     -98.2     100.0     -98.8
    Kp   :      94.2     -98.8     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.00346  -0.46849   0.01697
    K0   :  -0.46849  65.89175  -2.45738
    Kp   :   0.01697  -2.45738   0.09387

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage1.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:  13.73(6)          :Reference pressure volume: units are cm^3/mol
      K0:  129(8)            :Bulk modulus: units are GPa
      Kp:  6.3(3)            :dK/dP: dimensionless
     Kpp: -0.0888            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  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/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage1.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage1.eos


EOSFIT-7.6>clear

*****WARNING: This command will delete all of your data loaded in EosFit

Are you sure you want to clear all data? (Y/N) <N>?y
     All data has been cleared from EosFit
     The datafiles have not been changed

EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/all.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/all.dat



        The title on the file is: Miozzi author-described staged reconstruction
             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:  Miozzi author-described staged reconstruction
           The calculated values are from:

  THE 131 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    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.7548   -0.0548   0.27401   12.8387   -0.0037   6.08108
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.5226   -0.1226   0.61314   12.7924   -0.0080   6.63613
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   12.0176   -0.0176   0.08780   12.7536   -0.0011   1.86708
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   14.1214   0.17860   0.89302   12.6118   0.01065   17.6842
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.8904   0.10960   0.54800   12.5132   0.00620   10.2998
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2997   0.10032   0.50158   12.4357   0.00545   9.05669
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.5720   0.32803   1.64013   12.3559   0.01716   14.2509
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.2835   0.21649   1.08246   12.2743   0.01084   18.0009
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.6131   0.08695   0.43474   12.2153   0.00422   7.00115
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.7581   0.04187   0.20936   12.1628   0.00197   3.27650
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.3584   -0.0585   0.29225   12.0933   -0.0027   2.20360
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.1041   -0.4041   2.02032   12.0307   -0.0177   29.4045
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   28.7481   -0.6481   3.24071   11.9278   -0.0269   5.57531
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   29.8285   -0.4285   2.14263   11.8743   -0.0173   14.3776
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   31.4420   -0.6420   3.20987   11.8183   -0.0251   20.8792
 16  1    40.2150   0.00000   300.000   1.00000   11.4740   0.00120   40.3641   -0.1491       INF   11.4789   -0.0049   4.08414
 17  1    46.9819   0.17530   1759.00   47.1000   11.6041   0.00361   36.5480   10.4340   59.5207   11.2675   0.33659   93.1526
 18  1    40.4073   0.00000   300.000   1.00000   11.4818   0.00241   40.1270   0.28031       INF   11.4726   0.00925   3.84105
 19  1    51.9173   0.00000   2038.00   51.9700   11.5475   0.00241   38.1769   13.7403       INF   11.1268   0.42061   174.610
 20  1    52.4192   0.00000   2117.00   80.2700   11.5956   0.00181   36.7875   15.6317       INF   11.1131   0.48252   267.083
 21  1    44.6724   0.00000   300.000   1.00000   11.3704   0.00060   43.5940   1.07835       INF   11.3370   0.03337   55.4090
 22  1    51.6111   0.19390   1818.00   45.4000   11.4987   0.00361   39.6197   11.9914   61.8434   11.1353   0.36340   100.574
 23  1    50.7362   0.19780   1485.00   65.4000   11.5198   0.00241   38.9918   11.7445   59.3755   11.1596   0.36019   149.528
 24  1    52.4196   0.02980   1519.00   56.8000   11.4354   0.00120   41.5456   10.8740   364.899   11.1131   0.32234   267.632
 25  1    54.1433   0.08050   1632.00   167.600   11.4276   0.00181   41.7884   12.3548   153.476   11.0667   0.36094   199.787
 26  1    54.0046   0.20950   1752.00   134.400   11.4439   0.00181   41.2851   12.7196   60.7139   11.0704   0.37351   206.743
 27  1    54.7496   0.21000   1922.00   99.9000   11.4017   0.00120   42.5991   12.1505   57.8596   11.0506   0.35111   291.519
 28  1    55.1827   0.24590   2205.00   94.9000   11.4108   0.00181   42.3150   12.8677   52.3290   11.0392   0.37154   205.652
 29  1    46.5960   0.00000   300.000   1.00000   11.2981   0.00181   45.9535   0.64243       INF   11.2789   0.01921   10.6340
 30  1    58.9232   1.79250   2503.00   117.300   11.4740   0.00120   40.3641   18.5591   10.3538   10.9436   0.53040   440.378
 31  1    55.5138   0.00000   2338.00   141.400   11.4794   0.00181   40.1999   15.3139       INF   11.0306   0.44885   248.445
 32  1    56.5671   0.00000   2012.00   106.200   11.3921   0.00361   42.9034   13.6637       INF   11.0033   0.38883   107.612
 33  1    59.7066   0.61530   2575.00   137.400   11.4348   0.00241   41.5642   18.1423   29.4854   10.9242   0.51069   212.003
 34  1    63.4429   0.29990   3188.00   198.400   11.4366   0.00181   41.5083   21.9346   73.1398   10.8341   0.60250   333.491
 35  1    65.6069   2.61630   3399.00   220.600   11.4264   0.00241   41.8259   23.7810   9.08955   10.7839   0.64249   266.718
 36  1    59.9079   0.22430   2486.00   117.200   11.3638   0.00181   43.8065   16.1014   71.7850   10.9192   0.44459   246.085
 37  1    58.8963   0.36830   2375.00   116.100   11.3457   0.00120   44.3901   14.5062   39.3868   10.9443   0.40146   333.318
 38  1    54.4464   0.23860   1892.00   115.100   11.3746   0.00181   43.4592   10.9873   46.0489   11.0586   0.31600   174.908
 39  1    52.9478   0.06230   1578.00   102.100   11.3879   0.00181   43.0371   9.91074   159.081   11.0987   0.28912   160.031
 40  1    52.8985   0.07230   1450.00   132.200   11.3668   0.00241   43.7099   9.18858   127.090   11.1001   0.26671   110.720
 41  1    51.9738   0.05400   1324.00   323.000   11.3541   0.00361   44.1171   7.85667   145.494   11.1253   0.22885   63.3364
 42  1    72.2300   0.00000   300.000   1.00000   10.6333   0.00000   72.4559   -0.2260       INF   10.6381   -0.0048       INF
 43  1    78.8339   0.05200   1441.00   63.3000   10.7513   0.00241   67.0427   11.7912   226.753   10.5032   0.24815   103.015
 44  1    84.1469   0.20700   2104.00   58.2000   10.6827   0.00422   70.1497   13.9972   67.6194   10.4013   0.28133   66.7371
 45  1    85.4841   0.35210   2347.00   89.0000   10.6905   0.00542   69.7895   15.6946   44.5741   10.3766   0.31393   57.9217
 46  1    86.6027   0.15740   2496.00   103.800   10.6851   0.00301   70.0387   16.5641   105.235   10.3561   0.32898   109.257
 47  1    82.3967   0.09710   1797.00   68.8000   10.6742   0.00301   70.5391   11.8577   122.118   10.4343   0.23997   79.6953
 48  1    81.7079   0.06020   1696.00   96.2000   10.6670   0.00361   70.8743   10.8336   179.960   10.4474   0.21962   60.7809
 49  1    79.7560   0.08840   1448.00   134.500   10.6893   0.00301   69.8448   9.91122   112.118   10.4851   0.20420   67.8160
 50  1    82.6819   0.29980   1934.00   69.9000   10.6953   0.00301   69.5685   13.1134   43.7404   10.4289   0.26645   88.4917
<-------------------------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    83.2801   0.09740   2013.00   70.3000   10.6923   0.00422   69.7066   13.5735   139.359   10.4176   0.27473   65.1720
 52  1    83.5977   0.10540   2084.00   66.4000   10.6983   0.00361   69.4309   14.1669   134.410   10.4116   0.28672   79.3517
 53  1    83.8714   0.15820   2153.00   65.0000   10.7062   0.00361   69.0739   14.7975   93.5368   10.4065   0.29967   82.9365
 54  1    85.4040   0.28690   2409.00   76.8000   10.7176   0.00301   68.5547   16.8493   58.7289   10.3780   0.33956   112.770
 55  1    85.4641   0.25650   2468.00   78.5000   10.7224   0.00482   68.3369   17.1272   66.7726   10.3769   0.34548   71.7106
 56  1    85.8086   0.33350   2596.00   95.6000   10.7869   0.00542   65.4789   20.3297   60.9587   10.3706   0.41625   76.7994
 57  1    85.5275   0.32540   2558.00   111.200   10.7453   0.00542   67.3106   18.2168   55.9828   10.3758   0.36953   68.1802
 58  1    83.3107   0.00000   300.000   1.00000   10.4093   0.00301   83.7229   -0.4121       INF   10.4170   -0.0077   2.56830
 59  1    95.5948   0.09650   2064.00   104.800   10.4707   0.00361   80.4971   15.0977   156.453   10.1993   0.27136   75.1018
 60  1    94.2038   0.14490   1857.00   11.0000   10.4611   0.00241   80.9959   13.2079   91.1517   10.2227   0.23834   98.9422
 61  1    93.4916   0.05390   1766.00   87.0000   10.4370   0.00301   82.2549   11.2368   208.474   10.2348   0.20215   67.1370
 62  1    92.2040   0.02230   1568.00   119.200   10.4352   0.00241   82.3498   9.85421   441.893   10.2569   0.17828   74.0094
 63  1    98.4802   0.13650   2345.00   66.3000   10.4400   0.00241   82.0965   16.3837   120.027   10.1517   0.28825   119.662
 64  1    100.718   0.27910   2657.00   81.6000   10.4472   0.00301   81.7178   19.0003   68.0771   10.1157   0.33155   110.111
 65  1    97.5460   0.19860   2206.00   110.700   10.4520   0.00241   81.4661   16.0799   80.9664   10.1670   0.28502   118.320
 66  1    97.1912   0.47720   2371.00   69.5000   10.4508   0.00241   81.5290   15.6621   32.8209   10.1728   0.27798   115.398
 67  1    98.2704   0.17530   2555.00   62.2000   10.4550   0.00241   81.3091   16.9613   96.7556   10.1552   0.29988   124.492
 68  1    97.8092   0.16180   2426.00   56.3000   10.4587   0.00181   81.1211   16.6880   103.140   10.1627   0.29596   163.815
 69  1    101.331   0.40420   2746.00   106.700   10.4803   0.00301   80.0006   21.3303   52.7717   10.1059   0.37443   124.351
 70  1    102.535   0.25690   2889.00   141.600   10.4520   0.00241   81.4661   21.0685   82.0107   10.0869   0.36514   151.583
 71  1    103.666   0.28360   3028.00   130.200   10.4550   0.00301   81.3091   22.3570   78.8330   10.0692   0.38585   128.142
 72  1    104.055   0.35290   3054.00   114.200   10.4352   0.00241   82.3498   21.7057   61.5065   10.0631   0.37202   154.439
 73  1    104.941   0.38770   3227.00   98.9000   10.4761   0.00361   80.2175   24.7230   63.7684   10.0495   0.42665   118.077
 74  1    117.121   0.18290   1640.00   68.8000   10.0461   0.00241   105.157   11.9634   65.4094   9.87104   0.17510   72.6894
 75  1    116.611   0.16270   1564.00   131.600   10.0311   0.00241   106.141   10.4699   64.3511   9.87816   0.15292   63.4815
 76  1    119.974   0.39270   2044.00   69.8000   10.0395   0.00241   105.589   14.3843   36.6291   9.83167   0.20784   86.2804
 77  1    118.674   0.32560   1865.00   66.1000   10.0208   0.00181   106.815   11.8592   36.4226   9.84950   0.17134   94.8410
 78  1    117.367   0.07640   1702.00   76.3000   10.0239   0.00181   106.616   10.7511   140.721   9.86760   0.15625   86.4885
 79  1    109.254   0.00000   300.000   1.00000   9.96845   0.00120   110.323   -1.0687       INF   9.98425   -0.0158   13.1194
 80  1    122.532   0.47160   2272.00   94.1000   10.0124   0.00181   107.373   15.1599   32.1457   9.79708   0.21533   119.186
 81  1    124.211   0.58910   2590.00   85.5000   10.0118   0.00181   107.412   16.7984   28.5154   9.77475   0.23705   131.213
 82  1    126.471   1.47550   2976.00   112.000   10.0467   0.00241   105.118   21.3530   14.4717   9.74511   0.30163   125.216
 83  1    123.123   0.58340   2539.00   116.200   10.0431   0.00241   105.353   17.7695   30.4586   9.78920   0.25393   105.414
 84  1    109.477   0.00000   300.000   1.00000   9.97869   0.00120   109.629   -0.1520       INF   9.98094   -0.0023   1.87025
 85  1    122.964   0.13940   1999.00   93.7000   9.98531   0.00181   109.183   13.7818   98.8650   9.79131   0.19400   107.383
 86  1    124.821   0.24780   2240.00   83.8000   10.0016   0.00181   108.093   16.7275   67.5039   9.76671   0.23487   130.001
 87  1    112.333   0.00000   300.000   1.00000   9.94617   0.00181   111.845   0.48727       INF   9.93910   0.00707   3.91416
 88  1    112.302   0.00000   300.000   1.00000   9.94376   0.00120   112.011   0.29036       INF   9.93954   0.00421   3.49820
 89  1    75.8024   0.00000   300.000   1.00000   10.5550   0.00241   76.2399   -0.4375       INF   10.5639   -0.0089   3.68982
 90  1    77.0708   0.00000   300.000   1.00000   10.5502   0.00181   76.4779   0.59286       INF   10.5382   0.01194   6.60895
 91  1    82.6005   0.00000   1495.00   0.00000   10.6773   0.00181   70.3997   12.2008       INF   10.4304   0.24685   136.633
 92  1    93.5146   0.07130   1988.00   89.5000   10.4978   0.00181   79.1076   14.4071   202.063   10.2344   0.26337   145.778
 93  1    93.9439   0.18090   2034.00   69.8000   10.4960   0.00241   79.1995   14.7444   81.5055   10.2271   0.26886   111.613
 94  1    91.1763   0.10920   1577.00   124.000   10.4767   0.00181   80.1866   10.9897   100.638   10.2747   0.20202   111.821
 95  1    90.6823   0.06760   1424.00   104.700   10.4580   0.00181   81.1524   9.52988   140.975   10.2833   0.17473   96.7166
 96  1    92.5009   0.12590   1677.00   111.900   10.4737   0.00241   80.3417   12.1592   96.5784   10.2518   0.22193   92.1319
 97  1    92.6279   0.12640   1848.00   95.1000   10.4912   0.00181   79.4453   13.1826   104.293   10.2496   0.24158   133.717
 98  1    94.2369   0.25380   2117.00   83.3000   10.5050   0.00181   78.7404   15.4965   61.0578   10.2222   0.28286   156.564
 99  1    94.9683   0.20250   2247.00   101.400   10.5044   0.00181   78.7709   16.1974   79.9872   10.2098   0.29459   163.060
100  1    94.5121   0.19460   2254.00   80.6000   10.5171   0.00181   78.1317   16.3803   84.1744   10.2175   0.29955   165.806
<-------------------------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    93.5461   0.16150   2315.00   73.2000   10.5255   0.00181   77.7080   15.8380   98.0684   10.2339   0.29161   161.408
102  1    93.4820   0.29150   2421.00   65.9000   10.5321   0.00241   77.3764   16.1056   55.2506   10.2350   0.29714   123.353
103  1    93.5658   0.23060   2522.00   72.3000   10.5490   0.00241   76.5376   17.0282   73.8429   10.2336   0.31543   130.946
104  1    97.4689   0.29890   2812.00   141.400   10.5381   0.00241   77.0759   20.3930   68.2269   10.1683   0.36987   153.545
105  1    82.2444   0.00000   300.000   1.00000   10.4623   0.00181   80.9335   1.31089       INF   10.4372   0.02509   13.8904
106  1    84.1094   0.00000   300.000   1.00000   10.3870   0.00361   84.9197   -0.8103       INF   10.4020   -0.0151   4.16675
107  1    86.7596   0.00000   300.000   1.00000   10.3388   0.00241   87.5573   -0.7977       INF   10.3532   -0.0144   5.99398
108  1    94.4048   0.11910   1570.00   112.400   10.3737   0.00241   85.6381   8.76669   73.6078   10.2193   0.15441   64.1027
109  1    95.6399   0.08420   1774.00   73.6000   10.3780   0.00301   85.4090   10.2309   121.507   10.1986   0.17938   59.5730
110  1    94.5493   0.00000   1942.00   81.2000   10.4701   0.00241   80.5282   14.0211       INF   10.2169   0.25321   105.115
111  1    93.4085   0.21520   2032.00   86.6000   10.4918   0.00241   79.4145   13.9940   65.0281   10.2362   0.25554   106.083
112  1    97.0501   0.21240   1937.00   87.5000   10.4123   0.00301   83.5622   13.4879   63.5022   10.1752   0.23711   78.7461
113  1    94.8120   0.33470   2187.00   104.500   10.5002   0.00241   78.9851   15.8269   47.2869   10.2125   0.28775   119.454
114  1    84.5603   0.00000   300.000   1.00000   10.3737   0.00241   85.6381   -1.0779       INF   10.3937   -0.0199   8.26567
115  1    98.4422   0.00000   2486.00   125.000   10.4069   0.00482   83.8516   14.5906       INF   10.1524   0.25451   52.8270
116  1    98.3588   0.00000   2262.00   107.000   10.4478   0.00301   81.6863   16.6725       INF   10.1537   0.29410   97.6722
117  1    97.9624   0.23310   2238.00   137.000   10.4382   0.00361   82.1914   15.7710   67.6576   10.1602   0.27799   76.9356
118  1    89.5790   0.00000   300.000   1.00000   10.2918   0.00120   90.1963   -0.6173       INF   10.3027   -0.0109   9.03372
119  1    99.9535   0.00000   300.000   1.00000   10.1449   0.00120   98.9010   1.05251       INF   10.1279   0.01699   14.1100
120  1    101.860   0.00000   300.000   1.00000   10.1292   0.00120   99.8703   1.98928       INF   10.0975   0.03172   26.3323
121  1    110.079   0.22800   1735.00   69.4000   10.1491   0.00120   98.6414   11.4376   50.1649   9.97204   0.17707   147.019
122  1    111.624   0.15890   1975.00   102.400   10.1696   0.00181   97.3891   14.2349   89.5838   9.94939   0.22020   121.882
123  1    110.372   0.20610   1860.00   85.2000   10.1678   0.00241   97.4990   12.8734   62.4621   9.96772   0.20007   83.0546
124  1    116.550   0.33830   1810.00   81.0000   10.0546   0.00181   104.610   11.9404   35.2952   9.87901   0.17555   97.1716
125  1    106.644   0.00000   300.000   1.00000   10.0214   0.00181   106.775   -0.1308       INF   10.0234   -0.0020   1.09850
126  1    120.399   1.02570   2326.00   1.00000   10.0865   0.00181   102.560   17.8390   17.3920   9.82587   0.26061   144.252
127  1    118.493   0.38600   2273.00   64.8000   10.1015   0.00120   101.606   16.8873   43.7495   9.85199   0.24955   207.192
128  1    119.244   0.60390   2445.00   83.8000   10.1112   0.00241   100.999   18.2450   30.2120   9.84165   0.26952   111.888
129  1    119.073   0.80370   2430.00   92.8000   10.1052   0.00181   101.378   17.6951   22.0171   9.84400   0.26115   144.550
130  1    107.122   0.00000   300.000   1.00000   10.0082   0.00120   107.652   -0.5303       INF   10.0162   -0.0080   6.64088
131  1    123.453   0.10270   2386.00   97.8000   10.0377   0.00181   105.707   17.7459   172.794   9.78480   0.25290   139.986

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

EOSFIT-7.6>input

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


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

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.73(6)          :Reference pressure volume: units are cm^3/mol
      K0:  129(8)            :Bulk modulus: units are GPa
      Kp:  6.3(3)            :dK/dP: dimensionless
     Kpp: -0.0888            :d2K/dP2: units are inverse GPa [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:

    Reference temperature ( 298.0K):300

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    13.734):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):420
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):1.11
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):0.3

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7343           :Reference pressure volume: units are cm^3/mol
      K0:  128.510           :Bulk modulus: units are GPa
      Kp:  6.28684           :dK/dP: dimensionless
     Kpp: -0.0888            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :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>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7343           :Reference pressure volume: units are cm^3/mol
      K0:  128.510           :Bulk modulus: units are GPa
      Kp:  6.28684           :dK/dP: dimensionless
     Kpp: -0.0888            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.73426  [NOT REFINED]
 K0      0       128.51010  [NOT REFINED]
 Kp      0         6.28684  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.05463          0.94462          0.42676           2.21
 q       1         0.83982          0.53982          1.45500           0.37
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.73426  [NOT REFINED]
 K0      0       128.51010  [NOT REFINED]
 Kp      0         6.28684  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.04503         -0.00959          0.11196          -0.09
 q       1         0.55392         -0.28590          0.20605          -1.39
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.73426  [NOT REFINED]
 K0      0       128.51010  [NOT REFINED]
 Kp      0         6.28684  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.04935          0.00432          0.07871           0.05
 q       1         0.57082          0.01690          0.14487           0.12
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  4
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.73426  [NOT REFINED]
 K0      0       128.51010  [NOT REFINED]
 Kp      0         6.28684  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.04931         -0.00004          0.07895          -0.00
 q       1         0.57075         -0.00007          0.14505          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************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        13.73426  [NOT REFINED]
 K0      0       128.51010  [NOT REFINED]
 Kp      0         6.28684  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.04931         -0.00004          0.07895          -0.00
 q       1         0.57075         -0.00007          0.14505          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 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    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.7413   -0.0413   0.20646   12.8377   -0.0028   4.58139   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.5091   -0.1091   0.54560   12.7915   -0.0071   5.90371   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   12.0041   -0.0041   0.02028   12.7527  -0.00026   0.43074   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   14.1079   0.19210   0.96050   12.6110   0.01145   19.0176   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.8769   0.12309   0.61543   12.5125   0.00696   11.5651   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2862   0.11379   0.56896   12.4350   0.00618   10.2697   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.5585   0.34150   1.70748   12.3552   0.01786   14.8313   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.2701   0.22995   1.14975   12.2737   0.01151   19.1174   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.5996   0.10040   0.50199   12.2147   0.00487   8.08435   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.7447   0.05531   0.27657   12.1621   0.00261   4.33118   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.3450   -0.0450   0.22511   12.0927   -0.0020   1.69843   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.0907   -0.3906   1.95325   12.0301   -0.0171   28.4227   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   28.7347   -0.6347   3.17374   11.9273   -0.0263   5.45971   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   29.8151   -0.4151   2.07571   11.8738   -0.0168   13.9263   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   31.4286   -0.6286   3.14301   11.8178   -0.0246   20.4405   1.0000000
 16  1    40.2150   0.00000   300.000   1.00000   11.4740   0.00120   40.3641   -0.1491       INF   11.4789   -0.0049   4.08414   1.0000000
 17  1    46.9819   0.17530   1759.00   47.1000   11.6041   0.00361   47.8645   -0.8826   5.03475   11.6351   -0.0310   8.59005   1.0000000
 18  1    40.4073   0.00000   300.000   1.00000   11.4818   0.00241   40.1270   0.28031       INF   11.4726   0.00925   3.84105   1.0000000
 19  1    51.9173   0.00000   2038.00   51.9700   11.5475   0.00241   51.7374   0.17985       INF   11.5414   0.00607   2.51913   1.0000000
 20  1    52.4192   0.00000   2117.00   80.2700   11.5956   0.00181   50.9591   1.46010       INF   11.5457   0.04989   27.6172   1.0000000
 21  1    44.6724   0.00000   300.000   1.00000   11.3704   0.00060   43.5940   1.07835       INF   11.3370   0.03337   55.4090   1.0000000
 22  1    51.6111   0.19390   1818.00   45.4000   11.4987   0.00361   51.4403   0.17084   0.88108   11.4930   0.00563   1.55907   1.0000000
 23  1    50.7362   0.19780   1485.00   65.4000   11.5198   0.00241   48.1498   2.58645   13.0761   11.4350   0.08473   35.1728   1.0000000
 24  1    52.4196   0.02980   1519.00   56.8000   11.4354   0.00120   50.9949   1.42470   47.8088   11.3903   0.04512   37.4635   1.0000000
 25  1    54.1433   0.08050   1632.00   167.600   11.4276   0.00181   52.1432   2.00005   24.8453   11.3649   0.06273   34.7244   1.0000000
 26  1    54.0046   0.20950   1752.00   134.400   11.4439   0.00181   52.5953   1.40933   6.72710   11.3991   0.04474   24.7645   1.0000000
 27  1    54.7496   0.21000   1922.00   99.9000   11.4017   0.00120   55.2855   -0.5360   2.55221   11.4186   -0.0169   14.0221   1.0000000
 28  1    55.1827   0.24590   2205.00   94.9000   11.4108   0.00181   57.2694   -2.0867   8.48592   11.4775   -0.0667   36.9436   1.0000000
 29  1    46.5960   0.00000   300.000   1.00000   11.2981   0.00181   45.9535   0.64243       INF   11.2789   0.01921   10.6340   1.0000000
 30  1    58.9232   1.79250   2503.00   117.300   11.4740   0.00120   57.6791   1.24411   0.69406   11.4341   0.03989   33.1189   1.0000000
 31  1    55.5138   0.00000   2338.00   141.400   11.4794   0.00181   56.1896   -0.6759       INF   11.5015   -0.0221   12.2408   1.0000000
 32  1    56.5671   0.00000   2012.00   106.200   11.3921   0.00361   56.3158   0.25130       INF   11.3843   0.00782   2.16533   1.0000000
 33  1    59.7066   0.61530   2575.00   137.400   11.4348   0.00241   59.4780   0.22860   0.37153   11.4276   0.00724   3.00570   1.0000000
 34  1    63.4429   0.29990   3188.00   198.400   11.4366   0.00181   64.3460   -0.9031   3.01131   11.4654   -0.0287   15.8979   1.0000000
 35  1    65.6069   2.61630   3399.00   220.600   11.4264   0.00241   66.3679   -0.7609   0.29085   11.4504   -0.0240   9.96251   1.0000000
 36  1    59.9079   0.22430   2486.00   117.200   11.3638   0.00181   61.0428   -1.1349   5.05967   11.3988   -0.0351   19.4035   1.0000000
 37  1    58.8963   0.36830   2375.00   116.100   11.3457   0.00120   60.7418   -1.8456   5.01102   11.4026   -0.0568   47.2004   1.0000000
 38  1    54.4464   0.23860   1892.00   115.100   11.3746   0.00181   55.9144   -1.4680   6.15261   11.4206   -0.0460   25.4460   1.0000000
 39  1    52.9478   0.06230   1578.00   102.100   11.3879   0.00181   52.9703   -0.0224   0.36004   11.3886  -0.00070   0.38904   1.0000000
 40  1    52.8985   0.07230   1450.00   132.200   11.3668   0.00241   52.6234   0.27502   3.80383   11.3583   0.00849   3.52433   1.0000000
 41  1    51.9738   0.05400   1324.00   323.000   11.3541   0.00361   52.0256   -0.0518   0.95834   11.3557   -0.0016   0.44104   1.0000000
 42  1    72.2300   0.00000   300.000   1.00000   10.6333   0.00000   72.4559   -0.2260       INF   10.6381   -0.0048       INF   1.0000000
 43  1    78.8339   0.05200   1441.00   63.3000   10.7513   0.00241   76.0192   2.81470   54.1289   10.6893   0.06201   25.7428   1.0000000
 44  1    84.1469   0.20700   2104.00   58.2000   10.6827   0.00422   84.5964   -0.4495   2.17165   10.6924   -0.0097   2.29828   1.0000000
 45  1    85.4841   0.35210   2347.00   89.0000   10.6905   0.00542   86.2377   -0.7536   2.14041   10.7068   -0.0163   3.00992   1.0000000
 46  1    86.6027   0.15740   2496.00   103.800   10.6851   0.00301   87.7200   -1.1172   7.09805   10.7092   -0.0241   8.01657   1.0000000
 47  1    82.3967   0.09710   1797.00   68.8000   10.6742   0.00301   82.4587   -0.0619   0.63785   10.6756   -0.0013   0.44119   1.0000000
 48  1    81.7079   0.06020   1696.00   96.2000   10.6670   0.00361   81.9647   -0.2568   4.26549   10.6725   -0.0055   1.52159   1.0000000
 49  1    79.7560   0.08840   1448.00   134.500   10.6893   0.00301   78.8921   0.86394   9.77305   10.6707   0.01863   6.18654   1.0000000
 50  1    82.6819   0.29980   1934.00   69.9000   10.6953   0.00301   82.6091   0.07280   0.24283   10.6937   0.00158   0.52323   1.0000000
<-------------------------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    83.2801   0.09740   2013.00   70.3000   10.6923   0.00422   83.3991   -0.1190   1.22227   10.6949   -0.0026   0.61082   1.0000000
 52  1    83.5977   0.10540   2084.00   66.4000   10.6983   0.00361   83.7062   -0.1084   1.02874   10.7007   -0.0024   0.65087   1.0000000
 53  1    83.8714   0.15820   2153.00   65.0000   10.7062   0.00361   83.9146   -0.0432   0.27277   10.7071  -0.00094   0.25998   1.0000000
 54  1    85.4040   0.28690   2409.00   76.8000   10.7176   0.00301   85.5006   -0.0966   0.33679   10.7197   -0.0021   0.70154   1.0000000
 55  1    85.4641   0.25650   2468.00   78.5000   10.7224   0.00482   85.7669   -0.3028   1.18055   10.7291   -0.0066   1.37913   1.0000000
 56  1    85.8086   0.33350   2596.00   95.6000   10.7869   0.00542   83.9275   1.88113   5.64058   10.7447   0.04211   7.77026   1.0000000
 57  1    85.5275   0.32540   2558.00   111.200   10.7453   0.00542   85.4700   0.05746   0.17657   10.7440   0.00127   0.23455   1.0000000
 58  1    83.3107   0.00000   300.000   1.00000   10.4093   0.00301   83.7229   -0.4121       INF   10.4170   -0.0077   2.56830   1.0000000
 59  1    95.5948   0.09650   2064.00   104.800   10.4707   0.00361   94.7009   0.89395   9.26375   10.4536   0.01709   4.73052   1.0000000
 60  1    94.2038   0.14490   1857.00   11.0000   10.4611   0.00241   93.4830   0.72075   4.97411   10.4473   0.01374   5.70378   1.0000000
 61  1    93.4916   0.05390   1766.00   87.0000   10.4370   0.00301   93.9940   -0.5024   9.32074   10.4465   -0.0095   3.16089   1.0000000
 62  1    92.2040   0.02230   1568.00   119.200   10.4352   0.00241   92.4462   -0.2422   10.8594   10.4397   -0.0046   1.90232   1.0000000
 63  1    98.4802   0.13650   2345.00   66.3000   10.4400   0.00241   98.6537   -0.1735   1.27090   10.4433   -0.0033   1.35993   1.0000000
 64  1    100.718   0.27910   2657.00   81.6000   10.4472   0.00301   100.873   -0.1545   0.55344   10.4501   -0.0029   0.96980   1.0000000
 65  1    97.5460   0.19860   2206.00   110.700   10.4520   0.00241   96.8595   0.68653   3.45685   10.4390   0.01300   5.39577   1.0000000
 66  1    97.1912   0.47720   2371.00   69.5000   10.4508   0.00241   98.2974   -1.1062   2.31816   10.4719   -0.0211   8.75936   1.0000000
 67  1    98.2704   0.17530   2555.00   62.2000   10.4550   0.00241   99.6087   -1.3384   7.63475   10.4806   -0.0256   10.6229   1.0000000
 68  1    97.8092   0.16180   2426.00   56.3000   10.4587   0.00181   98.3437   -0.5345   3.30351   10.4689   -0.0102   5.64875   1.0000000
 69  1    101.331   0.40420   2746.00   106.700   10.4803   0.00301   99.8768   1.45415   3.59759   10.4526   0.02775   9.21568   1.0000000
 70  1    102.535   0.25690   2889.00   141.600   10.4520   0.00241   102.553   -0.0187   0.07267   10.4524  -0.00035   0.14688   1.0000000
 71  1    103.666   0.28360   3028.00   130.200   10.4550   0.00301   103.554   0.11202   0.39500   10.4529   0.00212   0.70376   1.0000000
 72  1    104.055   0.35290   3054.00   114.200   10.4352   0.00241   104.827   -0.7710   2.18487   10.4497   -0.0145   6.01852   1.0000000
 73  1    104.941   0.38770   3227.00   98.9000   10.4761   0.00361   104.107   0.83378   2.15058   10.4602   0.01588   4.39374   1.0000000
 74  1    117.121   0.18290   1640.00   68.8000   10.0461   0.00241   115.957   1.16357   6.36180   10.0284   0.01772   7.35588   1.0000000
 75  1    116.611   0.16270   1564.00   131.600   10.0311   0.00241   116.305   0.30622   1.88212   10.0264   0.00464   1.92765   1.0000000
 76  1    119.974   0.39270   2044.00   69.8000   10.0395   0.00241   119.802   0.17177   0.43740   10.0369   0.00261   1.08478   1.0000000
 77  1    118.674   0.32560   1865.00   66.1000   10.0208   0.00181   119.521   -0.8469   2.60119   10.0337   -0.0128   7.09195   1.0000000
 78  1    117.367   0.07640   1702.00   76.3000   10.0239   0.00181   117.945   -0.5776   7.56059   10.0326   -0.0087   4.84269   1.0000000
 79  1    109.254   0.00000   300.000   1.00000   9.96845   0.00120   110.323   -1.0687       INF   9.98425   -0.0158   13.1194   1.0000000
 80  1    122.532   0.47160   2272.00   94.1000   10.0124   0.00181   123.528   -0.9952   2.11031   10.0274   -0.0150   8.28230   1.0000000
 81  1    124.211   0.58910   2590.00   85.5000   10.0118   0.00181   126.265   -2.0547   3.48791   10.0428   -0.0310   17.1416   1.0000000
 82  1    126.471   1.47550   2976.00   112.000   10.0467   0.00241   127.224   -0.7530   0.51036   10.0582   -0.0115   4.76588   1.0000000
 83  1    123.123   0.58340   2539.00   116.200   10.0431   0.00241   123.756   -0.6326   1.08441   10.0528   -0.0096   4.00377   1.0000000
 84  1    109.477   0.00000   300.000   1.00000   9.97869   0.00120   109.629   -0.1520       INF   9.98094   -0.0023   1.87025   1.0000000
 85  1    122.964   0.13940   1999.00   93.7000   9.98531   0.00181   123.036   -0.0714   0.51233   9.98637   -0.0011   0.58330   1.0000000
 86  1    124.821   0.24780   2240.00   83.8000   10.0016   0.00181   123.982   0.83843   3.38350   9.98913   0.01244   6.88555   1.0000000
 87  1    112.333   0.00000   300.000   1.00000   9.94617   0.00181   111.845   0.48727       INF   9.93910   0.00707   3.91416   1.0000000
 88  1    112.302   0.00000   300.000   1.00000   9.94376   0.00120   112.011   0.29036       INF   9.93954   0.00421   3.49820   1.0000000
 89  1    75.8024   0.00000   300.000   1.00000   10.5550   0.00241   76.2399   -0.4375       INF   10.5639   -0.0089   3.68982   1.0000000
 90  1    77.0708   0.00000   300.000   1.00000   10.5502   0.00181   76.4779   0.59286       INF   10.5382   0.01194   6.60895   1.0000000
 91  1    82.6005   0.00000   1495.00   0.00000   10.6773   0.00181   79.8353   2.76527       INF   10.6187   0.05860   32.4350   1.0000000
 92  1    93.5146   0.07130   1988.00   89.5000   10.4978   0.00181   92.6691   0.84550   11.8584   10.4814   0.01641   9.08519   1.0000000
 93  1    93.9439   0.18090   2034.00   69.8000   10.4960   0.00241   93.1437   0.80013   4.42307   10.4805   0.01552   6.44135   1.0000000
 94  1    91.1763   0.10920   1577.00   124.000   10.4767   0.00181   90.3470   0.82935   7.59474   10.4608   0.01596   8.83498   1.0000000
 95  1    90.6823   0.06760   1424.00   104.700   10.4580   0.00181   90.0514   0.63084   9.33201   10.4460   0.01204   6.66596   1.0000000
 96  1    92.5009   0.12590   1677.00   111.900   10.4737   0.00241   91.3313   1.16967   9.29047   10.4513   0.02242   9.30848   1.0000000
 97  1    92.6279   0.12640   1848.00   95.1000   10.4912   0.00181   91.8474   0.78047   6.17462   10.4761   0.01512   8.36676   1.0000000
 98  1    94.2369   0.25380   2117.00   83.3000   10.5050   0.00181   93.3702   0.86665   3.41471   10.4881   0.01687   9.33962   1.0000000
 99  1    94.9683   0.20250   2247.00   101.400   10.5044   0.00181   94.4811   0.48726   2.40622   10.4949   0.00949   5.25496   1.0000000
100  1    94.5121   0.19460   2254.00   80.6000   10.5171   0.00181   93.8941   0.61799   3.17569   10.5050   0.01212   6.70607   1.0000000
<-------------------------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    93.5461   0.16150   2315.00   73.2000   10.5255   0.00181   93.9730   -0.4270   2.64369   10.5339   -0.0084   4.67641   1.0000000
102  1    93.4820   0.29150   2421.00   65.9000   10.5321   0.00241   94.5186   -1.0366   3.55608   10.5528   -0.0206   8.56854   1.0000000
103  1    93.5658   0.23060   2522.00   72.3000   10.5490   0.00241   94.5095   -0.9437   4.09245   10.5679   -0.0189   7.86343   1.0000000
104  1    97.4689   0.29890   2812.00   141.400   10.5381   0.00241   97.4641   0.00478   0.01598   10.5381   0.00009   0.03880   1.0000000
105  1    82.2444   0.00000   300.000   1.00000   10.4623   0.00181   80.9335   1.31089       INF   10.4372   0.02509   13.8904   1.0000000
106  1    84.1094   0.00000   300.000   1.00000   10.3870   0.00361   84.9197   -0.8103       INF   10.4020   -0.0151   4.16675   1.0000000
107  1    86.7596   0.00000   300.000   1.00000   10.3388   0.00241   87.5573   -0.7977       INF   10.3532   -0.0144   5.99398   1.0000000
108  1    94.4048   0.11910   1570.00   112.400   10.3737   0.00241   95.7666   -1.3618   11.4340   10.3988   -0.0251   10.4087   1.0000000
109  1    95.6399   0.08420   1774.00   73.6000   10.3780   0.00301   97.2334   -1.5935   18.9251   10.4074   -0.0294   9.76488   1.0000000
110  1    94.5493   0.00000   1942.00   81.2000   10.4701   0.00241   93.7182   0.83105       INF   10.4542   0.01590   6.60169   1.0000000
111  1    93.4085   0.21520   2032.00   86.6000   10.4918   0.00241   93.3438   0.06474   0.30082   10.4905   0.00126   0.52220   1.0000000
112  1    97.0501   0.21240   1937.00   87.5000   10.4123   0.00301   96.7321   0.31800   1.49718   10.4064   0.00592   1.96495   1.0000000
113  1    94.8120   0.33470   2187.00   104.500   10.5002   0.00241   94.1985   0.61346   1.83288   10.4883   0.01193   4.95077   1.0000000
114  1    84.5603   0.00000   300.000   1.00000   10.3737   0.00241   85.6381   -1.0779       INF   10.3937   -0.0199   8.26567   1.0000000
115  1    98.4422   0.00000   2486.00   125.000   10.4069   0.00482   101.603   -3.1604       INF   10.4663   -0.0594   12.3397   1.0000000
116  1    98.3588   0.00000   2262.00   107.000   10.4478   0.00301   97.5480   0.81078       INF   10.4325   0.01530   5.08150   1.0000000
117  1    97.9624   0.23310   2238.00   137.000   10.4382   0.00361   97.8578   0.10464   0.44893   10.4362   0.00197   0.54555   1.0000000
118  1    89.5790   0.00000   300.000   1.00000   10.2918   0.00120   90.1963   -0.6173       INF   10.3027   -0.0109   9.03372   1.0000000
119  1    99.9535   0.00000   300.000   1.00000   10.1449   0.00120   98.9010   1.05251       INF   10.1279   0.01699   14.1100   1.0000000
120  1    101.860   0.00000   300.000   1.00000   10.1292   0.00120   99.8703   1.98928       INF   10.0975   0.03172   26.3323   1.0000000
121  1    110.079   0.22800   1735.00   69.4000   10.1491   0.00120   110.211   -0.1317   0.57746   10.1512   -0.0021   1.77048   1.0000000
122  1    111.624   0.15890   1975.00   102.400   10.1696   0.00181   110.968   0.65562   4.12597   10.1589   0.01068   5.91216   1.0000000
123  1    110.372   0.20610   1860.00   85.2000   10.1678   0.00241   110.112   0.26019   1.26242   10.1635   0.00424   1.76217   1.0000000
124  1    116.550   0.33830   1810.00   81.0000   10.0546   0.00181   116.840   -0.2900   0.85730   10.0590   -0.0045   2.46833   1.0000000
125  1    106.644   0.00000   300.000   1.00000   10.0214   0.00181   106.775   -0.1308       INF   10.0234   -0.0020   1.09850   1.0000000
126  1    120.399   1.02570   2326.00   1.00000   10.0865   0.00181   119.136   1.26327   1.23162   10.0669   0.01959   10.8425   1.0000000
127  1    118.493   0.38600   2273.00   64.8000   10.1015   0.00120   117.726   0.76693   1.98686   10.0895   0.01202   9.97756   1.0000000
128  1    119.244   0.60390   2445.00   83.8000   10.1112   0.00241   118.568   0.67652   1.12025   10.1005   0.01065   4.42105   1.0000000
129  1    119.073   0.80370   2430.00   92.8000   10.1052   0.00181   118.823   0.25012   0.31121   10.1012   0.00393   2.17747   1.0000000
130  1    107.122   0.00000   300.000   1.00000   10.0082   0.00120   107.652   -0.5303       INF   10.0162   -0.0080   6.64088   1.0000000
131  1    123.453   0.10270   2386.00   97.8000   10.0377   0.00181   122.816   0.63737   6.20611   10.0281   0.00964   5.33731   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-3.160


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      98.5
    q    :      98.5     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00623   0.01128
    q    :   0.01128   0.02104

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage2.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7343           :Reference pressure volume: units are cm^3/mol
      K0:  128.510           :Bulk modulus: units are GPa
      Kp:  6.28684           :dK/dP: dimensionless
     Kpp: -0.0888            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.05(8)           :Gruneisen parameter at Tref,Pref
       q:  0.57(15)          :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/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage2.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage2.eos


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7343           :Reference pressure volume: units are cm^3/mol
      K0:  128.510           :Bulk modulus: units are GPa
      Kp:  6.28684           :dK/dP: dimensionless
     Kpp: -0.0888            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.05(8)           :Gruneisen parameter at Tref,Pref
       q:  0.57(15)          :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)?y
           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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66689         -0.06736          0.06771          -0.99
 K0      1       139.76587         11.25577          8.87028           1.27
 Kp      1         5.83236         -0.45448          0.32490          -1.40
 Kpp     0        -0.06496  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.92643         -0.12288          0.12194          -1.01
 q       1         0.43158         -0.13916          0.21876          -0.64
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.67218          0.00528          0.06329           0.08
 K0      1       139.41409         -0.35177          8.94797          -0.04
 Kp      1         5.87014          0.03778          0.29128           0.13
 Kpp     0        -0.06640  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.93077          0.00434          0.12257           0.04
 q       1         0.42971         -0.00188          0.23898          -0.01
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.67215         -0.00003          0.05927          -0.00
 K0      1       139.41771          0.00360          8.36544           0.00
 Kp      1         5.87003         -0.00011          0.27380          -0.00
 Kpp     0        -0.06639  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.93071         -0.00006          0.11427          -0.00
 q       1         0.42961         -0.00009          0.22194          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************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      1        13.67215         -0.00003          0.05927          -0.00
 K0      1       139.41771          0.00360          8.36544           0.00
 Kp      1         5.87003         -0.00011          0.27380          -0.00
 Kpp     0        -0.06639  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.93071         -0.00006          0.11427          -0.00
 q       1         0.42961         -0.00009          0.22194          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 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    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.5870   0.11304   0.56520   12.8277   0.00729   12.0988   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.3802   0.01985   0.09923   12.7832   0.00125   1.03647   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.8909   0.10905   0.54527   12.7457   0.00675   11.2056   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   14.0586   0.24141   1.20706   12.6084   0.01398   23.2126   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.8769   0.12314   0.61571   12.5126   0.00679   11.2722   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.3227   0.07725   0.38627   12.4370   0.00410   6.80479   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.6262   0.27379   1.36895   12.3591   0.01401   11.6293   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.3770   0.12298   0.61489   12.2791   0.00603   10.0179   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.7350   -0.0350   0.17519   12.2212   -0.0017   2.76816   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.9033   -0.1033   0.51665   12.1695   -0.0048   7.95132   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.5341   -0.2341   1.17054   12.1011   -0.0105   8.69166   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.3105   -0.6105   3.05232   12.0393   -0.0264   43.7711   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   28.9964   -0.8964   4.48201   11.9376   -0.0367   7.61560   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.0924   -0.6924   3.46217   11.8847   -0.0277   22.9656   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   31.7275   -0.9275   4.63765   11.8291   -0.0360   29.8567   1.0000000
 16  1    40.2150   0.00000   300.000   1.00000   11.4740   0.00120   40.7523   -0.5372       INF   11.4916   -0.0177   14.6571   1.0000000
 17  1    46.9819   0.17530   1759.00   47.1000   11.6041   0.00361   47.8584   -0.8765   4.99995   11.6344   -0.0304   8.40846   1.0000000
 18  1    40.4073   0.00000   300.000   1.00000   11.4818   0.00241   40.5134   -0.1061       INF   11.4853   -0.0035   1.44821   1.0000000
 19  1    51.9173   0.00000   2038.00   51.9700   11.5475   0.00241   51.6814   0.23590       INF   11.5396   0.00785   3.25749   1.0000000
 20  1    52.4192   0.00000   2117.00   80.2700   11.5956   0.00181   50.8623   1.55692       INF   11.5432   0.05241   29.0113   1.0000000
 21  1    44.6724   0.00000   300.000   1.00000   11.3704   0.00060   44.0032   0.66918       INF   11.3497   0.02066   34.3090   1.0000000
 22  1    51.6111   0.19390   1818.00   45.4000   11.4987   0.00361   51.4599   0.15125   0.78006   11.4937   0.00493   1.36402   1.0000000
 23  1    50.7362   0.19780   1485.00   65.4000   11.5198   0.00241   48.2465   2.48972   12.5870   11.4390   0.08076   33.5243   1.0000000
 24  1    52.4196   0.02980   1519.00   56.8000   11.4354   0.00120   51.1115   1.30811   43.8964   11.3944   0.04106   34.0944   1.0000000
 25  1    54.1433   0.08050   1632.00   167.600   11.4276   0.00181   52.2344   1.90884   23.7123   11.3683   0.05933   32.8426   1.0000000
 26  1    54.0046   0.20950   1752.00   134.400   11.4439   0.00181   52.6512   1.35347   6.46048   11.4013   0.04253   23.5436   1.0000000
 27  1    54.7496   0.21000   1922.00   99.9000   11.4017   0.00120   55.3139   -0.5643   2.68707   11.4193   -0.0176   14.6065   1.0000000
 28  1    55.1827   0.24590   2205.00   94.9000   11.4108   0.00181   57.2246   -2.0419   8.30372   11.4752   -0.0645   35.6904   1.0000000
 29  1    46.5960   0.00000   300.000   1.00000   11.2981   0.00181   46.3746   0.22134       INF   11.2915   0.00661   3.65920   1.0000000
 30  1    58.9232   1.79250   2503.00   117.300   11.4740   0.00120   57.5344   1.38884   0.77481   11.4301   0.04390   36.4469   1.0000000
 31  1    55.5138   0.00000   2338.00   141.400   11.4794   0.00181   56.0846   -0.5708       INF   11.4978   -0.0184   10.1895   1.0000000
 32  1    56.5671   0.00000   2012.00   106.200   11.3921   0.00361   56.3254   0.24174       INF   11.3846   0.00744   2.06002   1.0000000
 33  1    59.7066   0.61530   2575.00   137.400   11.4348   0.00241   59.3315   0.37510   0.60963   11.4231   0.01171   4.86130   1.0000000
 34  1    63.4429   0.29990   3188.00   198.400   11.4366   0.00181   64.0450   -0.6021   2.00768   11.4555   -0.0188   10.4154   1.0000000
 35  1    65.6069   2.61630   3399.00   220.600   11.4264   0.00241   66.0188   -0.4118   0.15742   11.4392   -0.0128   5.29600   1.0000000
 36  1    59.9079   0.22430   2486.00   117.200   11.3638   0.00181   60.9467   -1.0388   4.63126   11.3955   -0.0317   17.5338   1.0000000
 37  1    58.8963   0.36830   2375.00   116.100   11.3457   0.00120   60.6794   -1.7831   4.84155   11.4000   -0.0543   45.0522   1.0000000
 38  1    54.4464   0.23860   1892.00   115.100   11.3746   0.00181   55.9593   -1.5129   6.34082   11.4215   -0.0469   25.9538   1.0000000
 39  1    52.9478   0.06230   1578.00   102.100   11.3879   0.00181   53.0874   -0.1396   2.24038   11.3922   -0.0043   2.39390   1.0000000
 40  1    52.8985   0.07230   1450.00   132.200   11.3668   0.00241   52.7779   0.12055   1.66739   11.3631   0.00369   1.53373   1.0000000
 41  1    51.9738   0.05400   1324.00   323.000   11.3541   0.00361   52.2138   -0.2400   4.44426   11.3615   -0.0073   2.03046   1.0000000
 42  1    72.2300   0.00000   300.000   1.00000   10.6333   0.00000   72.8495   -0.6195       INF   10.6465   -0.0132       INF   1.0000000
 43  1    78.8339   0.05200   1441.00   63.3000   10.7513   0.00241   76.2566   2.57729   49.5632   10.6944   0.05696   23.6445   1.0000000
 44  1    84.1469   0.20700   2104.00   58.2000   10.6827   0.00422   84.7104   -0.5635   2.72211   10.6948   -0.0122   2.88602   1.0000000
 45  1    85.4841   0.35210   2347.00   89.0000   10.6905   0.00542   86.3083   -0.8242   2.34089   10.7084   -0.0178   3.29339   1.0000000
 46  1    86.6027   0.15740   2496.00   103.800   10.6851   0.00301   87.7637   -1.1610   7.37584   10.7102   -0.0251   8.33107   1.0000000
 47  1    82.3967   0.09710   1797.00   68.8000   10.6742   0.00301   82.6268   -0.2300   2.36920   10.6792   -0.0049   1.64379   1.0000000
 48  1    81.7079   0.06020   1696.00   96.2000   10.6670   0.00361   82.1499   -0.4421   7.34336   10.6765   -0.0095   2.62774   1.0000000
 49  1    79.7560   0.08840   1448.00   134.500   10.6893   0.00301   79.1233   0.63274   7.15765   10.6756   0.01369   4.54814   1.0000000
 50  1    82.6819   0.29980   1934.00   69.9000   10.6953   0.00301   82.7543   -0.0724   0.24145   10.6969   -0.0016   0.52164   1.0000000
<-------------------------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    83.2801   0.09740   2013.00   70.3000   10.6923   0.00422   83.5300   -0.2499   2.56540   10.6977   -0.0054   1.28476   1.0000000
 52  1    83.5977   0.10540   2084.00   66.4000   10.6983   0.00361   83.8245   -0.2268   2.15143   10.7033   -0.0049   1.36270   1.0000000
 53  1    83.8714   0.15820   2153.00   65.0000   10.7062   0.00361   84.0205   -0.1491   0.94244   10.7094   -0.0032   0.89896   1.0000000
 54  1    85.4040   0.28690   2409.00   76.8000   10.7176   0.00301   85.5599   -0.1559   0.54339   10.7210   -0.0034   1.13323   1.0000000
 55  1    85.4641   0.25650   2468.00   78.5000   10.7224   0.00482   85.8153   -0.3512   1.36936   10.7301   -0.0077   1.59905   1.0000000
 56  1    85.8086   0.33350   2596.00   95.6000   10.7869   0.00542   83.9486   1.86000   5.57721   10.7453   0.04158   7.67261   1.0000000
 57  1    85.5275   0.32540   2558.00   111.200   10.7453   0.00542   85.5010   0.02647   0.08133   10.7447   0.00059   0.10804   1.0000000
 58  1    83.3107   0.00000   300.000   1.00000   10.4093   0.00301   84.0326   -0.7218       INF   10.4230   -0.0137   4.54719   1.0000000
 59  1    95.5948   0.09650   2064.00   104.800   10.4707   0.00361   94.7934   0.80140   8.30466   10.4553   0.01540   4.26203   1.0000000
 60  1    94.2038   0.14490   1857.00   11.0000   10.4611   0.00241   93.6056   0.59818   4.12824   10.4496   0.01147   4.76074   1.0000000
 61  1    93.4916   0.05390   1766.00   87.0000   10.4370   0.00301   94.1238   -0.6322   11.7289   10.4490   -0.0121   4.00242   1.0000000
 62  1    92.2040   0.02230   1568.00   119.200   10.4352   0.00241   92.6056   -0.4015   18.0057   10.4428   -0.0077   3.17633   1.0000000
 63  1    98.4802   0.13650   2345.00   66.3000   10.4400   0.00241   98.6955   -0.2153   1.57713   10.4441   -0.0041   1.69447   1.0000000
 64  1    100.718   0.27910   2657.00   81.6000   10.4472   0.00301   100.867   -0.1493   0.53499   10.4500   -0.0028   0.94130   1.0000000
 65  1    97.5460   0.19860   2206.00   110.700   10.4520   0.00241   96.9256   0.62044   3.12406   10.4402   0.01180   4.90010   1.0000000
 66  1    97.1912   0.47720   2371.00   69.5000   10.4508   0.00241   98.3375   -1.1463   2.40214   10.4728   -0.0220   9.11528   1.0000000
 67  1    98.2704   0.17530   2555.00   62.2000   10.4550   0.00241   99.6211   -1.3507   7.70508   10.4810   -0.0259   10.7591   1.0000000
 68  1    97.8092   0.16180   2426.00   56.3000   10.4587   0.00181   98.3769   -0.5677   3.50896   10.4695   -0.0109   6.02354   1.0000000
 69  1    101.331   0.40420   2746.00   106.700   10.4803   0.00301   99.8632   1.46767   3.63106   10.4522   0.02809   9.32938   1.0000000
 70  1    102.535   0.25690   2889.00   141.600   10.4520   0.00241   102.513   0.02190   0.08526   10.4516   0.00041   0.17222   1.0000000
 71  1    103.666   0.28360   3028.00   130.200   10.4550   0.00301   103.492   0.17391   0.61323   10.4517   0.00330   1.09554   1.0000000
 72  1    104.055   0.35290   3054.00   114.200   10.4352   0.00241   104.758   -0.7021   1.98957   10.4484   -0.0132   5.49395   1.0000000
 73  1    104.941   0.38770   3227.00   98.9000   10.4761   0.00361   104.016   0.92464   2.38493   10.4585   0.01764   4.88070   1.0000000
 74  1    117.121   0.18290   1640.00   68.8000   10.0461   0.00241   115.904   1.21707   6.65430   10.0274   0.01875   7.78267   1.0000000
 75  1    116.611   0.16270   1564.00   131.600   10.0311   0.00241   116.248   0.36314   2.23194   10.0255   0.00557   2.31287   1.0000000
 76  1    119.974   0.39270   2044.00   69.8000   10.0395   0.00241   119.699   0.27425   0.69836   10.0353   0.00421   1.74910   1.0000000
 77  1    118.674   0.32560   1865.00   66.1000   10.0208   0.00181   119.424   -0.7501   2.30379   10.0323   -0.0115   6.35135   1.0000000
 78  1    117.367   0.07640   1702.00   76.3000   10.0239   0.00181   117.868   -0.5005   6.55139   10.0315   -0.0077   4.24408   1.0000000
 79  1    109.254   0.00000   300.000   1.00000   9.96845   0.00120   110.307   -1.0534       INF   9.98426   -0.0158   13.1282   1.0000000
 80  1    122.532   0.47160   2272.00   94.1000   10.0124   0.00181   123.381   -0.8485   1.79915   10.0253   -0.0129   7.13523   1.0000000
 81  1    124.211   0.58910   2590.00   85.5000   10.0118   0.00181   126.084   -1.8734   3.18009   10.0403   -0.0285   15.7781   1.0000000
 82  1    126.471   1.47550   2976.00   112.000   10.0467   0.00241   127.023   -0.5516   0.37384   10.0552   -0.0085   3.52077   1.0000000
 83  1    123.123   0.58340   2539.00   116.200   10.0431   0.00241   123.601   -0.4780   0.81939   10.0505   -0.0074   3.05400   1.0000000
 84  1    109.477   0.00000   300.000   1.00000   9.97869   0.00120   109.624   -0.1470       INF   9.98090   -0.0022   1.83699   1.0000000
 85  1    122.964   0.13940   1999.00   93.7000   9.98531   0.00181   122.897   0.06731   0.48288   9.98431   0.00101   0.55690   1.0000000
 86  1    124.821   0.24780   2240.00   83.8000   10.0016   0.00181   123.831   0.98975   3.99413   9.98673   0.01484   8.21579   1.0000000
 87  1    112.333   0.00000   300.000   1.00000   9.94617   0.00181   111.807   0.52596       INF   9.93841   0.00775   4.29106   1.0000000
 88  1    112.302   0.00000   300.000   1.00000   9.94376   0.00120   111.970   0.33150       INF   9.93887   0.00488   4.05563   1.0000000
 89  1    75.8024   0.00000   300.000   1.00000   10.5550   0.00241   76.6094   -0.8070       INF   10.5715   -0.0165   6.86536   1.0000000
 90  1    77.0708   0.00000   300.000   1.00000   10.5502   0.00181   76.8458   0.22501       INF   10.5456   0.00457   2.53114   1.0000000
 91  1    82.6005   0.00000   1495.00   0.00000   10.6773   0.00181   80.0569   2.54359       INF   10.6231   0.05412   29.9551   1.0000000
 92  1    93.5146   0.07130   1988.00   89.5000   10.4978   0.00181   92.7797   0.73498   10.3082   10.4835   0.01434   7.93549   1.0000000
 93  1    93.9439   0.18090   2034.00   69.8000   10.4960   0.00241   93.2466   0.69727   3.85447   10.4824   0.01359   5.64004   1.0000000
 94  1    91.1763   0.10920   1577.00   124.000   10.4767   0.00181   90.5171   0.65925   6.03707   10.4639   0.01277   7.06661   1.0000000
 95  1    90.6823   0.06760   1424.00   104.700   10.4580   0.00181   90.2396   0.44261   6.54751   10.4495   0.00851   4.70914   1.0000000
 96  1    92.5009   0.12590   1677.00   111.900   10.4737   0.00241   91.4851   1.01586   8.06880   10.4541   0.01959   8.13344   1.0000000
 97  1    92.6279   0.12640   1848.00   95.1000   10.4912   0.00181   91.9788   0.64912   5.13548   10.4785   0.01264   6.99482   1.0000000
 98  1    94.2369   0.25380   2117.00   83.3000   10.5050   0.00181   93.4615   0.77538   3.05506   10.4899   0.01516   8.39210   1.0000000
 99  1    94.9683   0.20250   2247.00   101.400   10.5044   0.00181   94.5515   0.41687   2.05862   10.4963   0.00816   4.51435   1.0000000
100  1    94.5121   0.19460   2254.00   80.6000   10.5171   0.00181   93.9654   0.54670   2.80935   10.5063   0.01076   5.95439   1.0000000
<-------------------------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    93.5461   0.16150   2315.00   73.2000   10.5255   0.00181   94.0357   -0.4896   3.03154   10.5352   -0.0097   5.38165   1.0000000
102  1    93.4820   0.29150   2421.00   65.9000   10.5321   0.00241   94.5648   -1.0829   3.71482   10.5537   -0.0216   8.97671   1.0000000
103  1    93.5658   0.23060   2522.00   72.3000   10.5490   0.00241   94.5412   -0.9754   4.22981   10.5686   -0.0196   8.14571   1.0000000
104  1    97.4689   0.29890   2812.00   141.400   10.5381   0.00241   97.4467   0.02219   0.07423   10.5377   0.00044   0.18330   1.0000000
105  1    82.2444   0.00000   300.000   1.00000   10.4623   0.00181   81.2673   0.97709       INF   10.4434   0.01890   10.4587   1.0000000
106  1    84.1094   0.00000   300.000   1.00000   10.3870   0.00361   85.2183   -1.1089       INF   10.4078   -0.0208   5.76435   1.0000000
107  1    86.7596   0.00000   300.000   1.00000   10.3388   0.00241   87.8305   -1.0709       INF   10.3584   -0.0196   8.13779   1.0000000
108  1    94.4048   0.11910   1570.00   112.400   10.3737   0.00241   95.9044   -1.4996   12.5909   10.4016   -0.0278   11.5477   1.0000000
109  1    95.6399   0.08420   1774.00   73.6000   10.3780   0.00301   97.3432   -1.7033   20.2290   10.4096   -0.0316   10.5095   1.0000000
110  1    94.5493   0.00000   1942.00   81.2000   10.4701   0.00241   93.8298   0.71950       INF   10.4563   0.01384   5.74575   1.0000000
111  1    93.4085   0.21520   2032.00   86.6000   10.4918   0.00241   93.4461   -0.0375   0.17432   10.4925  -0.00073   0.30405   1.0000000
112  1    97.0501   0.21240   1937.00   87.5000   10.4123   0.00301   96.8288   0.22133   1.04204   10.4081   0.00414   1.37553   1.0000000
113  1    94.8120   0.33470   2187.00   104.500   10.5002   0.00241   94.2777   0.53431   1.59638   10.4898   0.01043   4.32920   1.0000000
114  1    84.5603   0.00000   300.000   1.00000   10.3737   0.00241   85.9300   -1.3697       INF   10.3993   -0.0256   10.6193   1.0000000
115  1    98.4422   0.00000   2486.00   125.000   10.4069   0.00482   101.615   -3.1728       INF   10.4668   -0.0599   12.4399   1.0000000
116  1    98.3588   0.00000   2262.00   107.000   10.4478   0.00301   97.6045   0.75428       INF   10.4335   0.01430   4.75021   1.0000000
117  1    97.9624   0.23310   2238.00   137.000   10.4382   0.00361   97.9157   0.04668   0.20028   10.4373   0.00088   0.24467   1.0000000
118  1    89.5790   0.00000   300.000   1.00000   10.2918   0.00120   90.4421   -0.8632       INF   10.3072   -0.0154   12.7821   1.0000000
119  1    99.9535   0.00000   300.000   1.00000   10.1449   0.00120   99.0449   0.90858       INF   10.1300   0.01487   12.3451   1.0000000
120  1    101.860   0.00000   300.000   1.00000   10.1292   0.00120   100.002   1.85779       INF   10.0992   0.03003   24.9324   1.0000000
121  1    110.079   0.22800   1735.00   69.4000   10.1491   0.00120   110.217   -0.1377   0.60389   10.1514   -0.0023   1.86946   1.0000000
122  1    111.624   0.15890   1975.00   102.400   10.1696   0.00181   110.957   0.66699   4.19756   10.1586   0.01097   6.06999   1.0000000
123  1    110.372   0.20610   1860.00   85.2000   10.1678   0.00241   110.114   0.25832   1.25339   10.1635   0.00425   1.76612   1.0000000
124  1    116.550   0.33830   1810.00   81.0000   10.0546   0.00181   116.775   -0.2243   0.66303   10.0581   -0.0035   1.92990   1.0000000
125  1    106.644   0.00000   300.000   1.00000   10.0214   0.00181   106.812   -0.1679       INF   10.0240   -0.0026   1.43000   1.0000000
126  1    120.399   1.02570   2326.00   1.00000   10.0865   0.00181   119.033   1.36591   1.33169   10.0651   0.02138   11.8338   1.0000000
127  1    118.493   0.38600   2273.00   64.8000   10.1015   0.00120   117.639   0.85412   2.21274   10.0880   0.01351   11.2144   1.0000000
128  1    119.244   0.60390   2445.00   83.8000   10.1112   0.00241   118.466   0.77824   1.28868   10.0988   0.01236   5.13091   1.0000000
129  1    119.073   0.80370   2430.00   92.8000   10.1052   0.00181   118.720   0.35360   0.43996   10.0995   0.00561   3.10441   1.0000000
130  1    107.122   0.00000   300.000   1.00000   10.0082   0.00120   107.677   -0.5546       INF   10.0167   -0.0085   7.04708   1.0000000
131  1    123.453   0.10270   2386.00   97.8000   10.0377   0.00181   122.675   0.77848   7.58014   10.0258   0.01190   6.58678   1.0000000

  FITTING STATISTICS FOR 5 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-3.173


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0     q
    V0   :     100.0     -97.2      90.6      26.2      15.8
    K0   :     -97.2     100.0     -97.9     -41.4     -29.7
    Kp   :      90.6     -97.9     100.0      53.5      42.5
    Gamm0:      26.2     -41.4      53.5     100.0      96.9
    q    :      15.8     -29.7      42.5      96.9     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp        Gamm0     q
    V0   :   0.00351  -0.48216   0.01471   0.00178   0.00207
    K0   :  -0.48216  69.98056  -2.24173  -0.39547  -0.55130
    Kp   :   0.01471  -2.24173   0.07497   0.01673   0.02582
    Gamm0:   0.00178  -0.39547   0.01673   0.01306   0.02457
    q    :   0.00207  -0.55130   0.02582   0.02457   0.04926

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage3.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.67(6)          :Reference pressure volume: units are cm^3/mol
      K0:  139(8)            :Bulk modulus: units are GPa
      Kp:  5.9(3)            :dK/dP: dimensionless
     Kpp: -0.0664            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.93(11)          :Gruneisen parameter at Tref,Pref
       q:  0.4(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 save this EoS to file (Y/N) <Y>?y


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage3.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/speziale_variable_q_debye-unit-theta_fixed/stage3.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>