***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 12:44                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

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

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/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   6.41749   0.00030
  2  1    11.4000   0.20000   298.000   6.39220   0.00060
  3  1    12.0000   0.20000   298.000   6.37624   0.00030
  4  1    14.3000   0.20000   298.000   6.31120   0.00030
  5  1    16.0000   0.20000   298.000   6.25971   0.00030
  6  1    17.4000   0.20000   298.000   6.22057   0.00030
  7  1    18.9000   0.20000   298.000   6.18654   0.00060
  8  1    20.5000   0.20000   298.000   6.14258   0.00030
  9  1    21.7000   0.20000   298.000   6.10976   0.00030
 10  1    22.8000   0.20000   298.000   6.08236   0.00030
 11  1    24.3000   0.20000   298.000   6.04533   0.00060
 12  1    25.7000   0.20000   298.000   6.00648   0.00030
 13  1    28.1000   0.20000   298.000   5.95048   0.00241
 14  1    29.4000   0.20000   298.000   5.92850   0.00060
 15  1    30.8000   0.20000   298.000   5.89658   0.00060
 16  1    40.2150   0.00000   300.000   5.73699   0.00060
 17  1    40.4073   0.00000   300.000   5.74091   0.00120
 18  1    44.6724   0.00000   300.000   5.68520   0.00030
 19  1    46.5960   0.00000   300.000   5.64907   0.00090
 20  1    72.2300   0.00000   300.000   5.31665   0.00000
 21  1    83.3107   0.00000   300.000   5.20463   0.00151
 22  1    109.254   0.00000   300.000   4.98422   0.00060
 23  1    109.477   0.00000   300.000   4.98934   0.00060
 24  1    112.333   0.00000   300.000   4.97308   0.00090
 25  1    112.302   0.00000   300.000   4.97188   0.00060
 26  1    75.8024   0.00000   300.000   5.27750   0.00120
 27  1    77.0708   0.00000   300.000   5.27509   0.00090
 28  1    82.2444   0.00000   300.000   5.23113   0.00090
 29  1    84.1094   0.00000   300.000   5.19349   0.00181
 30  1    86.7596   0.00000   300.000   5.16940   0.00120
 31  1    84.5603   0.00000   300.000   5.18687   0.00120
 32  1    89.5790   0.00000   300.000   5.14592   0.00060
 33  1    99.9535   0.00000   300.000   5.07245   0.00060
 34  1    101.860   0.00000   300.000   5.06462   0.00060
 35  1    106.644   0.00000   300.000   5.01072   0.00090
 36  1    107.122   0.00000   300.000   5.00410   0.00060

      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):6.8682515367799999
          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:  6.86825           :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:  6.86825           :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:  6.86825           :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:  6.86825           :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         6.86714         -0.00112          0.02952          -0.04
 K0      1       128.50812         -0.49189          8.15022          -0.06
 Kp      1         6.28670          0.04670          0.30438           0.15
 Kpp     0        -0.08875  [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         6.86713         -0.00000          0.02939          -0.00
 K0      1       128.50888          0.00077          8.11734           0.00
 Kp      1         6.28689          0.00019          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         6.86713         -0.00000          0.02939          -0.00
 K0      1       128.50888          0.00077          8.11734           0.00
 Kp      1         6.28689          0.00019          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   6.41749   0.00030   10.7548   -0.0548   0.27424   6.41933   -0.0018   6.08424   1.0000000
  2  1    11.4000   0.20000   298.000   6.39220   0.00060   11.5227   -0.1227   0.61336   6.39620   -0.0040   6.63772   1.0000000
  3  1    12.0000   0.20000   298.000   6.37624   0.00030   12.0176   -0.0176   0.08801   6.37681  -0.00056   1.87025   1.0000000
  4  1    14.3000   0.20000   298.000   6.31120   0.00030   14.1215   0.17853   0.89266   6.30588   0.00532   17.6810   1.0000000
  5  1    16.0000   0.20000   298.000   6.25971   0.00030   15.8904   0.10957   0.54785   6.25661   0.00310   10.2998   1.0000000
  6  1    17.4000   0.20000   298.000   6.22057   0.00030   17.2997   0.10026   0.50129   6.21784   0.00273   9.05035   1.0000000
  7  1    18.9000   0.20000   298.000   6.18654   0.00060   18.5720   0.32800   1.64001   6.17796   0.00858   14.2494   1.0000000
  8  1    20.5000   0.20000   298.000   6.14258   0.00030   20.2835   0.21648   1.08238   6.13716   0.00542   17.9994   1.0000000
  9  1    21.7000   0.20000   298.000   6.10976   0.00030   21.6131   0.08694   0.43471   6.10765   0.00211   7.00115   1.0000000
 10  1    22.8000   0.20000   298.000   6.08236   0.00030   22.7582   0.04181   0.20904   6.08137   0.00099   3.27808   1.0000000
 11  1    24.3000   0.20000   298.000   6.04533   0.00060   24.3584   -0.0584   0.29209   6.04665   -0.0013   2.20518   1.0000000
 12  1    25.7000   0.20000   298.000   6.00648   0.00030   26.1041   -0.4041   2.02059   6.01534   -0.0089   29.4014   1.0000000
 13  1    28.1000   0.20000   298.000   5.95048   0.00241   28.7481   -0.6481   3.24048   5.96391   -0.0134   5.57551   1.0000000
 14  1    29.4000   0.20000   298.000   5.92850   0.00060   29.8285   -0.4285   2.14262   5.93716   -0.0087   14.3776   1.0000000
 15  1    30.8000   0.20000   298.000   5.89658   0.00060   31.4419   -0.6419   3.20960   5.90915   -0.0126   20.8776   1.0000000
 16  1    40.2150   0.00000   300.000   5.73699   0.00060   40.3641   -0.1491       INF   5.73945   -0.0025   4.08335   1.0000000
 17  1    40.4073   0.00000   300.000   5.74091   0.00120   40.1271   0.28028       INF   5.73628   0.00463   3.84066   1.0000000
 18  1    44.6724   0.00000   300.000   5.68520   0.00030   43.5940   1.07837       INF   5.66852   0.01668   55.4075   1.0000000
 19  1    46.5960   0.00000   300.000   5.64907   0.00090   45.9535   0.64245       INF   5.63946   0.00961   10.6340   1.0000000
 20  1    72.2300   0.00000   300.000   5.31665   0.00000   72.4559   -0.2259       INF   5.31904   -0.0024       INF   1.0000000
 21  1    83.3107   0.00000   300.000   5.20463   0.00151   83.7228   -0.4121       INF   5.20850   -0.0039   2.56862   1.0000000
 22  1    109.254   0.00000   300.000   4.98422   0.00060   110.323   -1.0687       INF   4.99213   -0.0079   13.1202   1.0000000
 23  1    109.477   0.00000   300.000   4.98934   0.00060   109.629   -0.1521       INF   4.99047   -0.0011   1.86946   1.0000000
 24  1    112.333   0.00000   300.000   4.97308   0.00090   111.846   0.48724       INF   4.96955   0.00354   3.91522   1.0000000
 25  1    112.302   0.00000   300.000   4.97188   0.00060   112.011   0.29050       INF   4.96977   0.00211   3.49820   1.0000000
 26  1    75.8024   0.00000   300.000   5.27750   0.00120   76.2398   -0.4375       INF   5.28195   -0.0044   3.68863   1.0000000
 27  1    77.0708   0.00000   300.000   5.27509   0.00090   76.4780   0.59284       INF   5.26912   0.00597   6.60947   1.0000000
 28  1    82.2444   0.00000   300.000   5.23113   0.00090   80.9335   1.31087       INF   5.21859   0.01255   13.8904   1.0000000
 29  1    84.1094   0.00000   300.000   5.19349   0.00181   84.9196   -0.8102       INF   5.20102   -0.0075   4.16701   1.0000000
 30  1    86.7596   0.00000   300.000   5.16940   0.00120   87.5574   -0.7978       INF   5.17663   -0.0072   5.99477   1.0000000
 31  1    84.5603   0.00000   300.000   5.18687   0.00120   85.6381   -1.0778       INF   5.19683   -0.0100   8.26567   1.0000000
 32  1    89.5790   0.00000   300.000   5.14592   0.00060   90.1964   -0.6174       INF   5.15136   -0.0054   9.03372   1.0000000
 33  1    99.9535   0.00000   300.000   5.07245   0.00060   98.9009   1.05254       INF   5.06395   0.00850   14.1108   1.0000000
 34  1    101.860   0.00000   300.000   5.06462   0.00060   99.8703   1.98924       INF   5.04876   0.01586   26.3307   1.0000000
 35  1    106.644   0.00000   300.000   5.01072   0.00090   106.775   -0.1309       INF   5.01172  -0.00099   1.09956   1.0000000
 36  1    107.122   0.00000   300.000   5.00410   0.00060   107.652   -0.5303       INF   5.00810   -0.0040   6.64009   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   :   0.00086  -0.23424   0.00848
    K0   :  -0.23424  65.89113  -2.45736
    Kp   :   0.00848  -2.45736   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-staged/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:  6.87(3)           :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-staged/speziale_variable_q_debye-unit-theta_fixed/stage1.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/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-staged/speziale_variable_q_debye-unit-theta_fixed/all.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/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   6.41749   0.00030   10.7548   -0.0548   0.27424   6.41933   -0.0018   6.08424
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.5227   -0.1227   0.61336   6.39620   -0.0040   6.63772
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   12.0176   -0.0176   0.08801   6.37681  -0.00056   1.87025
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   14.1215   0.17853   0.89266   6.30588   0.00532   17.6810
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.8904   0.10957   0.54785   6.25661   0.00310   10.2998
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2997   0.10026   0.50129   6.21784   0.00273   9.05035
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.5720   0.32800   1.64001   6.17796   0.00858   14.2494
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.2835   0.21648   1.08238   6.13716   0.00542   17.9994
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.6131   0.08694   0.43471   6.10765   0.00211   7.00115
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.7582   0.04181   0.20904   6.08137   0.00099   3.27808
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.3584   -0.0584   0.29209   6.04665   -0.0013   2.20518
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.1041   -0.4041   2.02059   6.01534   -0.0089   29.4014
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   28.7481   -0.6481   3.24048   5.96391   -0.0134   5.57551
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   29.8285   -0.4285   2.14262   5.93716   -0.0087   14.3776
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   31.4419   -0.6419   3.20960   5.90915   -0.0126   20.8776
 16  1    40.2150   0.00000   300.000   1.00000   5.73699   0.00060   40.3641   -0.1491       INF   5.73945   -0.0025   4.08335
 17  1    46.9819   0.17530   1759.00   47.1000   5.80203   0.00181   36.5479   10.4340   59.5208   5.63374   0.16829   93.1524
 18  1    40.4073   0.00000   300.000   1.00000   5.74091   0.00120   40.1271   0.28028       INF   5.73628   0.00463   3.84066
 19  1    51.9173   0.00000   2038.00   51.9700   5.77373   0.00120   38.1769   13.7404       INF   5.56342   0.21031   174.610
 20  1    52.4192   0.00000   2117.00   80.2700   5.79782   0.00090   36.7875   15.6317       INF   5.55655   0.24126   267.084
 21  1    44.6724   0.00000   300.000   1.00000   5.68520   0.00030   43.5940   1.07837       INF   5.66852   0.01668   55.4075
 22  1    51.6111   0.19390   1818.00   45.4000   5.74934   0.00181   39.6197   11.9914   61.8431   5.56764   0.18170   100.574
 23  1    50.7362   0.19780   1485.00   65.4000   5.75988   0.00120   38.9918   11.7445   59.3756   5.57978   0.18010   149.528
 24  1    52.4196   0.02980   1519.00   56.8000   5.71772   0.00060   41.5455   10.8740   364.900   5.55655   0.16117   267.634
 25  1    54.1433   0.08050   1632.00   167.600   5.71381   0.00090   41.7885   12.3548   153.476   5.53334   0.18047   199.787
 26  1    54.0046   0.20950   1752.00   134.400   5.72194   0.00090   41.2851   12.7195   60.7137   5.53518   0.18676   206.744
 27  1    54.7496   0.21000   1922.00   99.9000   5.70086   0.00060   42.5990   12.1506   57.8600   5.52530   0.17556   291.519
 28  1    55.1827   0.24590   2205.00   94.9000   5.70538   0.00090   42.3149   12.8678   52.3294   5.51961   0.18577   205.652
 29  1    46.5960   0.00000   300.000   1.00000   5.64907   0.00090   45.9535   0.64245       INF   5.63946   0.00961   10.6340
 30  1    58.9232   1.79250   2503.00   117.300   5.73699   0.00060   40.3641   18.5591   10.3538   5.47179   0.26520   440.378
 31  1    55.5138   0.00000   2338.00   141.400   5.73970   0.00090   40.1999   15.3139       INF   5.51528   0.22443   248.446
 32  1    56.5671   0.00000   2012.00   106.200   5.69604   0.00181   42.9034   13.6637       INF   5.50163   0.19442   107.612
 33  1    59.7066   0.61530   2575.00   137.400   5.71742   0.00120   41.5641   18.1424   29.4855   5.46208   0.25534   212.004
 34  1    63.4429   0.29990   3188.00   198.400   5.71832   0.00090   41.5083   21.9346   73.1399   5.41707   0.30125   333.491
 35  1    65.6069   2.61630   3399.00   220.600   5.71320   0.00120   41.8259   23.7810   9.08956   5.39196   0.32124   266.718
 36  1    59.9079   0.22430   2486.00   117.200   5.68189   0.00090   43.8066   16.1013   71.7847   5.45960   0.22229   246.085
 37  1    58.8963   0.36830   2375.00   116.100   5.67286   0.00060   44.3901   14.5062   39.3869   5.47213   0.20073   333.319
 38  1    54.4464   0.23860   1892.00   115.100   5.68731   0.00090   43.4591   10.9873   46.0490   5.52931   0.15800   174.909
 39  1    52.9478   0.06230   1578.00   102.100   5.69393   0.00090   43.0371   9.91071   159.080   5.54937   0.14456   160.031
 40  1    52.8985   0.07230   1450.00   132.200   5.68339   0.00120   43.7099   9.18855   127.089   5.55004   0.13335   110.719
 41  1    51.9738   0.05400   1324.00   323.000   5.67707   0.00181   44.1171   7.85666   145.494   5.56265   0.11443   63.3364
 42  1    72.2300   0.00000   300.000   1.00000   5.31665   0.00000   72.4559   -0.2259       INF   5.31904   -0.0024       INF
 43  1    78.8339   0.05200   1441.00   63.3000   5.37566   0.00120   67.0427   11.7912   226.754   5.25159   0.12407   103.015
 44  1    84.1469   0.20700   2104.00   58.2000   5.34134   0.00211   70.1496   13.9973   67.6196   5.20067   0.14067   66.7373
 45  1    85.4841   0.35210   2347.00   89.0000   5.34525   0.00271   69.7895   15.6946   44.5742   5.18829   0.15697   57.9219
 46  1    86.6027   0.15740   2496.00   103.800   5.34254   0.00151   70.0386   16.5641   105.236   5.17805   0.16449   109.258
 47  1    82.3967   0.09710   1797.00   68.8000   5.33712   0.00151   70.5391   11.8577   122.118   5.21714   0.11999   79.6960
 48  1    81.7079   0.06020   1696.00   96.2000   5.33351   0.00181   70.8743   10.8336   179.960   5.22370   0.10981   60.7815
 49  1    79.7560   0.08840   1448.00   134.500   5.34465   0.00151   69.8448   9.91124   112.118   5.24255   0.10210   67.8167
 50  1    82.6819   0.29980   1934.00   69.9000   5.34766   0.00151   69.5687   13.1132   43.7399   5.21443   0.13323   88.4914
<-------------------------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   5.34616   0.00211   69.7066   13.5735   139.358   5.20879   0.13737   65.1718
 52  1    83.5977   0.10540   2084.00   66.4000   5.34917   0.00181   69.4309   14.1668   134.410   5.20581   0.14336   79.3514
 53  1    83.8714   0.15820   2153.00   65.0000   5.35308   0.00181   69.0738   14.7976   93.5374   5.20324   0.14984   82.9367
 54  1    85.4040   0.28690   2409.00   76.8000   5.35880   0.00151   68.5546   16.8494   58.7293   5.18902   0.16978   112.770
 55  1    85.4641   0.25650   2468.00   78.5000   5.36121   0.00241   68.3369   17.1272   66.7726   5.18847   0.17274   71.7106
 56  1    85.8086   0.33350   2596.00   95.6000   5.39343   0.00271   65.4789   20.3298   60.9589   5.18531   0.20812   76.7996
 57  1    85.5275   0.32540   2558.00   111.200   5.37265   0.00271   67.3106   18.2169   55.9830   5.18789   0.18477   68.1800
 58  1    83.3107   0.00000   300.000   1.00000   5.20463   0.00151   83.7228   -0.4121       INF   5.20850   -0.0039   2.56862
 59  1    95.5948   0.09650   2064.00   104.800   5.23535   0.00181   80.4970   15.0978   156.454   5.09967   0.13568   75.1023
 60  1    94.2038   0.14490   1857.00   11.0000   5.23053   0.00120   80.9960   13.2078   91.1513   5.11136   0.11917   98.9418
 61  1    93.4916   0.05390   1766.00   87.0000   5.21849   0.00151   82.2547   11.2369   208.477   5.11741   0.10108   67.1373
 62  1    92.2040   0.02230   1568.00   119.200   5.21758   0.00120   82.3498   9.85419   441.892   5.12844   0.08914   74.0094
 63  1    98.4802   0.13650   2345.00   66.3000   5.21999   0.00120   82.0966   16.3837   120.027   5.07587   0.14412   119.661
 64  1    100.718   0.27910   2657.00   81.6000   5.22360   0.00151   81.7178   19.0003   68.0771   5.05783   0.16578   110.111
 65  1    97.5460   0.19860   2206.00   110.700   5.22601   0.00120   81.4662   16.0798   80.9656   5.08351   0.14251   118.320
 66  1    97.1912   0.47720   2371.00   69.5000   5.22541   0.00120   81.5290   15.6622   32.8210   5.08642   0.13899   115.398
 67  1    98.2704   0.17530   2555.00   62.2000   5.22752   0.00120   81.3092   16.9612   96.7552   5.07758   0.14994   124.491
 68  1    97.8092   0.16180   2426.00   56.3000   5.22933   0.00090   81.1212   16.6880   103.139   5.08135   0.14798   163.815
 69  1    101.331   0.40420   2746.00   106.700   5.24017   0.00151   80.0007   21.3302   52.7713   5.05295   0.18721   124.351
 70  1    102.535   0.25690   2889.00   141.600   5.22601   0.00120   81.4662   21.0684   82.0100   5.04344   0.18257   151.581
 71  1    103.666   0.28360   3028.00   130.200   5.22752   0.00151   81.3092   22.3570   78.8328   5.03460   0.19292   128.142
 72  1    104.055   0.35290   3054.00   114.200   5.21758   0.00120   82.3498   21.7056   61.5064   5.03157   0.18601   154.438
 73  1    104.941   0.38770   3227.00   98.9000   5.23806   0.00181   80.2175   24.7231   63.7685   5.02473   0.21332   118.077
 74  1    117.121   0.18290   1640.00   68.8000   5.02307   0.00120   105.157   11.9634   65.4096   4.93552   0.08755   72.6894
 75  1    116.611   0.16270   1564.00   131.600   5.01554   0.00120   106.141   10.4701   64.3519   4.93908   0.07646   63.4823
 76  1    119.974   0.39270   2044.00   69.8000   5.01976   0.00120   105.589   14.3843   36.6292   4.91584   0.10392   86.2800
 77  1    118.674   0.32560   1865.00   66.1000   5.01042   0.00090   106.815   11.8591   36.4224   4.92475   0.08567   94.8410
 78  1    117.367   0.07640   1702.00   76.3000   5.01193   0.00090   106.616   10.7511   140.721   4.93380   0.07813   86.4880
 79  1    109.254   0.00000   300.000   1.00000   4.98422   0.00060   110.323   -1.0687       INF   4.99213   -0.0079   13.1202
 80  1    122.532   0.47160   2272.00   94.1000   5.00621   0.00090   107.373   15.1599   32.1457   4.89854   0.10766   119.186
 81  1    124.211   0.58910   2590.00   85.5000   5.00590   0.00090   107.412   16.7982   28.5151   4.88738   0.11853   131.212
 82  1    126.471   1.47550   2976.00   112.000   5.02337   0.00120   105.118   21.3531   14.4718   4.87256   0.15081   125.215
 83  1    123.123   0.58340   2539.00   116.200   5.02156   0.00120   105.353   17.7695   30.4585   4.89460   0.12696   105.414
 84  1    109.477   0.00000   300.000   1.00000   4.98934   0.00060   109.629   -0.1521       INF   4.99047   -0.0011   1.86946
 85  1    122.964   0.13940   1999.00   93.7000   4.99266   0.00090   109.183   13.7817   98.8646   4.89565   0.09700   107.382
 86  1    124.821   0.24780   2240.00   83.8000   5.00079   0.00090   108.093   16.7274   67.5038   4.88335   0.11743   130.001
 87  1    112.333   0.00000   300.000   1.00000   4.97308   0.00090   111.846   0.48724       INF   4.96955   0.00354   3.91522
 88  1    112.302   0.00000   300.000   1.00000   4.97188   0.00060   112.011   0.29050       INF   4.96977   0.00211   3.49820
 89  1    75.8024   0.00000   300.000   1.00000   5.27750   0.00120   76.2398   -0.4375       INF   5.28195   -0.0044   3.68863
 90  1    77.0708   0.00000   300.000   1.00000   5.27509   0.00090   76.4780   0.59284       INF   5.26912   0.00597   6.60947
 91  1    82.6005   0.00000   1495.00   0.00000   5.33863   0.00090   70.3998   12.2008       INF   5.21521   0.12342   136.632
 92  1    93.5146   0.07130   1988.00   89.5000   5.24890   0.00090   79.1074   14.4072   202.065   5.11721   0.13168   145.778
 93  1    93.9439   0.18090   2034.00   69.8000   5.24799   0.00120   79.1996   14.7443   81.5052   5.11357   0.13443   111.612
 94  1    91.1763   0.10920   1577.00   124.000   5.23836   0.00090   80.1865   10.9898   100.640   5.13735   0.10101   111.823
 95  1    90.6823   0.06760   1424.00   104.700   5.22902   0.00090   81.1524   9.52982   140.974   5.14166   0.08737   96.7155
 96  1    92.5009   0.12590   1677.00   111.900   5.23685   0.00120   80.3416   12.1594   96.5796   5.12589   0.11097   92.1315
 97  1    92.6279   0.12640   1848.00   95.1000   5.24559   0.00090   79.4454   13.1825   104.292   5.12480   0.12079   133.716
 98  1    94.2369   0.25380   2117.00   83.3000   5.25251   0.00090   78.7405   15.4964   61.0577   5.11108   0.14143   156.566
 99  1    94.9683   0.20250   2247.00   101.400   5.25221   0.00090   78.7710   16.1974   79.9869   5.10492   0.14729   163.059
100  1    94.5121   0.19460   2254.00   80.6000   5.25853   0.00090   78.1317   16.3804   84.1747   5.10876   0.14978   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   5.26275   0.00090   77.7080   15.8381   98.0686   5.11695   0.14580   161.408
102  1    93.4820   0.29150   2421.00   65.9000   5.26606   0.00120   77.3764   16.1055   55.2505   5.11749   0.14857   123.352
103  1    93.5658   0.23060   2522.00   72.3000   5.27449   0.00120   76.5377   17.0281   73.8427   5.11678   0.15771   130.946
104  1    97.4689   0.29890   2812.00   141.400   5.26907   0.00120   77.0760   20.3929   68.2266   5.08414   0.18493   153.544
105  1    82.2444   0.00000   300.000   1.00000   5.23113   0.00090   80.9335   1.31087       INF   5.21859   0.01255   13.8904
106  1    84.1094   0.00000   300.000   1.00000   5.19349   0.00181   84.9196   -0.8102       INF   5.20102   -0.0075   4.16701
107  1    86.7596   0.00000   300.000   1.00000   5.16940   0.00120   87.5574   -0.7978       INF   5.17663   -0.0072   5.99477
108  1    94.4048   0.11910   1570.00   112.400   5.18687   0.00120   85.6381   8.76671   73.6080   5.10966   0.07721   64.1027
109  1    95.6399   0.08420   1774.00   73.6000   5.18898   0.00151   85.4090   10.2309   121.507   5.09929   0.08969   59.5727
110  1    94.5493   0.00000   1942.00   81.2000   5.23505   0.00120   80.5281   14.0212       INF   5.10844   0.12660   105.116
111  1    93.4085   0.21520   2032.00   86.6000   5.24589   0.00120   79.4145   13.9941   65.0283   5.11812   0.12777   106.084
112  1    97.0501   0.21240   1937.00   87.5000   5.20614   0.00151   83.5621   13.4879   63.5025   5.08759   0.11856   78.7461
113  1    94.8120   0.33470   2187.00   104.500   5.25010   0.00120   78.9850   15.8270   47.2871   5.10623   0.14387   119.453
114  1    84.5603   0.00000   300.000   1.00000   5.18687   0.00120   85.6381   -1.0778       INF   5.19683   -0.0100   8.26567
115  1    98.4422   0.00000   2486.00   125.000   5.20343   0.00241   83.8515   14.5906       INF   5.07618   0.12725   52.8266
116  1    98.3588   0.00000   2262.00   107.000   5.22391   0.00151   81.6863   16.6725       INF   5.07686   0.14705   97.6722
117  1    97.9624   0.23310   2238.00   137.000   5.21909   0.00181   82.1915   15.7709   67.6573   5.08009   0.13900   76.9356
118  1    89.5790   0.00000   300.000   1.00000   5.14592   0.00060   90.1964   -0.6174       INF   5.15136   -0.0054   9.03372
119  1    99.9535   0.00000   300.000   1.00000   5.07245   0.00060   98.9009   1.05254       INF   5.06395   0.00850   14.1108
120  1    101.860   0.00000   300.000   1.00000   5.06462   0.00060   99.8703   1.98924       INF   5.04876   0.01586   26.3307
121  1    110.079   0.22800   1735.00   69.4000   5.07456   0.00060   98.6413   11.4377   50.1655   4.98602   0.08854   147.020
122  1    111.624   0.15890   1975.00   102.400   5.08479   0.00090   97.3892   14.2348   89.5833   4.97470   0.11010   121.882
123  1    110.372   0.20610   1860.00   85.2000   5.08389   0.00120   97.4991   12.8733   62.4616   4.98386   0.10003   83.0538
124  1    116.550   0.33830   1810.00   81.0000   5.02728   0.00090   104.610   11.9404   35.2952   4.93951   0.08778   97.1710
125  1    106.644   0.00000   300.000   1.00000   5.01072   0.00090   106.775   -0.1309       INF   5.01172  -0.00099   1.09956
126  1    120.399   1.02570   2326.00   1.00000   5.04324   0.00090   102.560   17.8389   17.3919   4.91294   0.13031   144.252
127  1    118.493   0.38600   2273.00   64.8000   5.05077   0.00060   101.606   16.8873   43.7496   4.92599   0.12477   207.194
128  1    119.244   0.60390   2445.00   83.8000   5.05559   0.00120   100.999   18.2450   30.2119   4.92083   0.13476   111.887
129  1    119.073   0.80370   2430.00   92.8000   5.05258   0.00090   101.378   17.6952   22.0171   4.92200   0.13057   144.549
130  1    107.122   0.00000   300.000   1.00000   5.00410   0.00060   107.652   -0.5303       INF   5.00810   -0.0040   6.64009
131  1    123.453   0.10270   2386.00   97.8000   5.01885   0.00090   105.707   17.7460   172.794   4.89240   0.12645   139.987

      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 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.87(3)           :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    (     6.867):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):420
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):1

*****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 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86713           :Reference pressure volume: units are cm^3/mol
      K0:  128.509           :Bulk modulus: units are GPa
      Kp:  6.28689           :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:  1.00000           :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 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86713           :Reference pressure volume: units are cm^3/mol
      K0:  128.509           :Bulk modulus: units are GPa
      Kp:  6.28689           :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:  1.00000           :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         6.86713  [NOT REFINED]
 K0      0       128.50888  [NOT REFINED]
 Kp      0         6.28689  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.05462          0.94462          0.42674           2.21
 q       1         0.83979          0.53979          1.45493           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         6.86713  [NOT REFINED]
 K0      0       128.50888  [NOT REFINED]
 Kp      0         6.28689  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.04501         -0.00961          0.11195          -0.09
 q       1         0.55387         -0.28592          0.20604          -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         6.86713  [NOT REFINED]
 K0      0       128.50888  [NOT REFINED]
 Kp      0         6.28689  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.04939          0.00438          0.07870           0.06
 q       1         0.57088          0.01701          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         6.86713  [NOT REFINED]
 K0      0       128.50888  [NOT REFINED]
 Kp      0         6.28689  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.04935         -0.00004          0.07895          -0.00
 q       1         0.57081         -0.00008          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         6.86713  [NOT REFINED]
 K0      0       128.50888  [NOT REFINED]
 Kp      0         6.28689  [NOT REFINED]
 Kpp     0        -0.08875  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         2.04935         -0.00004          0.07895          -0.00
 q       1         0.57081         -0.00008          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   6.41749   0.00030   10.7413   -0.0413   0.20669   6.41888   -0.0014   4.58614   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.5092   -0.1092   0.54582   6.39576   -0.0036   5.90609   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   12.0041   -0.0041   0.02048   6.37637  -0.00013   0.43549   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   14.1080   0.19203   0.96014   6.30548   0.00572   19.0113   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.8769   0.12306   0.61528   6.25623   0.00348   11.5620   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.2863   0.11374   0.56868   6.21748   0.00309   10.2650   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.5585   0.34147   1.70736   6.17761   0.00893   14.8313   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.2701   0.22993   1.14967   6.13683   0.00576   19.1142   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.5996   0.10039   0.50196   6.10733   0.00243   8.08276   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.7448   0.05525   0.27624   6.08106   0.00130   4.32802   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.3450   -0.0450   0.22495   6.04635   -0.0010   1.69843   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.0907   -0.3907   1.95352   6.01504   -0.0086   28.4243   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   28.7347   -0.6347   3.17351   5.96363   -0.0132   5.45911   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   29.8151   -0.4151   2.07570   5.93688   -0.0084   13.9263   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   31.4285   -0.6285   3.14275   5.90889   -0.0123   20.4389   1.0000000
 16  1    40.2150   0.00000   300.000   1.00000   5.73699   0.00060   40.3641   -0.1491       INF   5.73945   -0.0025   4.08335   1.0000000
 17  1    46.9819   0.17530   1759.00   47.1000   5.80203   0.00181   47.8646   -0.8826   5.03499   5.81755   -0.0155   8.59084   1.0000000
 18  1    40.4073   0.00000   300.000   1.00000   5.74091   0.00120   40.1271   0.28028       INF   5.73628   0.00463   3.84066   1.0000000
 19  1    51.9173   0.00000   2038.00   51.9700   5.77373   0.00120   51.7374   0.17987       INF   5.77069   0.00303   2.51913   1.0000000
 20  1    52.4192   0.00000   2117.00   80.2700   5.79782   0.00090   50.9592   1.46003       INF   5.77287   0.02495   27.6161   1.0000000
 21  1    44.6724   0.00000   300.000   1.00000   5.68520   0.00030   43.5940   1.07837       INF   5.66852   0.01668   55.4075   1.0000000
 22  1    51.6111   0.19390   1818.00   45.4000   5.74934   0.00181   51.4404   0.17074   0.88057   5.74652   0.00282   1.55828   1.0000000
 23  1    50.7362   0.19780   1485.00   65.4000   5.75988   0.00120   48.1498   2.58642   13.0759   5.71751   0.04236   35.1728   1.0000000
 24  1    52.4196   0.02980   1519.00   56.8000   5.71772   0.00060   50.9949   1.42469   47.8083   5.69516   0.02256   37.4635   1.0000000
 25  1    54.1433   0.08050   1632.00   167.600   5.71381   0.00090   52.1433   1.99996   24.8442   5.68244   0.03137   34.7234   1.0000000
 26  1    54.0046   0.20950   1752.00   134.400   5.72194   0.00090   52.5954   1.40923   6.72665   5.69957   0.02237   24.7645   1.0000000
 27  1    54.7496   0.21000   1922.00   99.9000   5.70086   0.00060   55.2855   -0.5359   2.55201   5.70930   -0.0084   14.0221   1.0000000
 28  1    55.1827   0.24590   2205.00   94.9000   5.70538   0.00090   57.2694   -2.0867   8.48582   5.73875   -0.0334   36.9446   1.0000000
 29  1    46.5960   0.00000   300.000   1.00000   5.64907   0.00090   45.9535   0.64245       INF   5.63946   0.00961   10.6340   1.0000000
 30  1    58.9232   1.79250   2503.00   117.300   5.73699   0.00060   57.6792   1.24405   0.69403   5.71705   0.01994   33.1165   1.0000000
 31  1    55.5138   0.00000   2338.00   141.400   5.73970   0.00090   56.1897   -0.6759       INF   5.75076   -0.0111   12.2419   1.0000000
 32  1    56.5671   0.00000   2012.00   106.200   5.69604   0.00181   56.3159   0.25122       INF   5.69213   0.00391   2.16506   1.0000000
 33  1    59.7066   0.61530   2575.00   137.400   5.71742   0.00120   59.4780   0.22861   0.37154   5.71380   0.00362   3.00411   1.0000000
 34  1    63.4429   0.29990   3188.00   198.400   5.71832   0.00090   64.3461   -0.9032   3.01156   5.73269   -0.0144   15.9016   1.0000000
 35  1    65.6069   2.61630   3399.00   220.600   5.71320   0.00120   66.3680   -0.7610   0.29088   5.72521   -0.0120   9.96449   1.0000000
 36  1    59.9079   0.22430   2486.00   117.200   5.68189   0.00090   61.0429   -1.1350   5.06030   5.69942   -0.0175   19.4030   1.0000000
 37  1    58.8963   0.36830   2375.00   116.100   5.67286   0.00060   60.7419   -1.8456   5.01111   5.70128   -0.0284   47.2012   1.0000000
 38  1    54.4464   0.23860   1892.00   115.100   5.68731   0.00090   55.9145   -1.4680   6.15276   5.71030   -0.0230   25.4481   1.0000000
 39  1    52.9478   0.06230   1578.00   102.100   5.69393   0.00090   52.9703   -0.0225   0.36126   5.69428  -0.00035   0.38904   1.0000000
 40  1    52.8985   0.07230   1450.00   132.200   5.68339   0.00120   52.6235   0.27496   3.80298   5.67915   0.00424   3.52394   1.0000000
 41  1    51.9738   0.05400   1324.00   323.000   5.67707   0.00181   52.0256   -0.0518   0.95911   5.67787  -0.00080   0.44104   1.0000000
 42  1    72.2300   0.00000   300.000   1.00000   5.31665   0.00000   72.4559   -0.2259       INF   5.31904   -0.0024       INF   1.0000000
 43  1    78.8339   0.05200   1441.00   63.3000   5.37566   0.00120   76.0191   2.81475   54.1298   5.34466   0.03101   25.7432   1.0000000
 44  1    84.1469   0.20700   2104.00   58.2000   5.34134   0.00211   84.5964   -0.4495   2.17147   5.34618   -0.0048   2.29828   1.0000000
 45  1    85.4841   0.35210   2347.00   89.0000   5.34525   0.00271   86.2377   -0.7536   2.14035   5.35341   -0.0082   3.01010   1.0000000
 46  1    86.6027   0.15740   2496.00   103.800   5.34254   0.00151   87.7199   -1.1172   7.09781   5.35461   -0.0121   8.01657   1.0000000
 47  1    82.3967   0.09710   1797.00   68.8000   5.33712   0.00151   82.4586   -0.0619   0.63762   5.33779  -0.00066   0.44056   1.0000000
 48  1    81.7079   0.06020   1696.00   96.2000   5.33351   0.00181   81.9646   -0.2567   4.26473   5.33626   -0.0027   1.52080   1.0000000
 49  1    79.7560   0.08840   1448.00   134.500   5.34465   0.00151   78.8920   0.86396   9.77331   5.33534   0.00931   6.18686   1.0000000
 50  1    82.6819   0.29980   1934.00   69.9000   5.34766   0.00151   82.6093   0.07265   0.24234   5.34687   0.00079   0.52259   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   5.34616   0.00211   83.3992   -0.1191   1.22282   5.34744   -0.0013   0.61105   1.0000000
 52  1    83.5977   0.10540   2084.00   66.4000   5.34917   0.00181   83.7062   -0.1085   1.02932   5.35034   -0.0012   0.65087   1.0000000
 53  1    83.8714   0.15820   2153.00   65.0000   5.35308   0.00181   83.9145   -0.0431   0.27229   5.35355  -0.00047   0.25971   1.0000000
 54  1    85.4040   0.28690   2409.00   76.8000   5.35880   0.00151   85.5005   -0.0965   0.33637   5.35986   -0.0011   0.70122   1.0000000
 55  1    85.4641   0.25650   2468.00   78.5000   5.36121   0.00241   85.7669   -0.3028   1.18061   5.36453   -0.0033   1.37913   1.0000000
 56  1    85.8086   0.33350   2596.00   95.6000   5.39343   0.00271   83.9275   1.88116   5.64065   5.37237   0.02106   7.77026   1.0000000
 57  1    85.5275   0.32540   2558.00   111.200   5.37265   0.00271   85.4700   0.05748   0.17664   5.37202   0.00064   0.23437   1.0000000
 58  1    83.3107   0.00000   300.000   1.00000   5.20463   0.00151   83.7228   -0.4121       INF   5.20850   -0.0039   2.56862   1.0000000
 59  1    95.5948   0.09650   2064.00   104.800   5.23535   0.00181   94.7008   0.89407   9.26493   5.22680   0.00855   4.73131   1.0000000
 60  1    94.2038   0.14490   1857.00   11.0000   5.23053   0.00120   93.4831   0.72070   4.97374   5.22366   0.00687   5.70378   1.0000000
 61  1    93.4916   0.05390   1766.00   87.0000   5.21849   0.00151   93.9939   -0.5022   9.31763   5.22324   -0.0048   3.16026   1.0000000
 62  1    92.2040   0.02230   1568.00   119.200   5.21758   0.00120   92.4462   -0.2422   10.8601   5.21987   -0.0023   1.90311   1.0000000
 63  1    98.4802   0.13650   2345.00   66.3000   5.21999   0.00120   98.6537   -0.1735   1.27095   5.22163   -0.0016   1.35953   1.0000000
 64  1    100.718   0.27910   2657.00   81.6000   5.22360   0.00151   100.873   -0.1545   0.55344   5.22507   -0.0015   0.97044   1.0000000
 65  1    97.5460   0.19860   2206.00   110.700   5.22601   0.00120   96.8596   0.68639   3.45612   5.21951   0.00650   5.39537   1.0000000
 66  1    97.1912   0.47720   2371.00   69.5000   5.22541   0.00120   98.2973   -1.1062   2.31801   5.23596   -0.0106   8.76015   1.0000000
 67  1    98.2704   0.17530   2555.00   62.2000   5.22752   0.00120   99.6088   -1.3384   7.63501   5.24031   -0.0128   10.6229   1.0000000
 68  1    97.8092   0.16180   2426.00   56.3000   5.22933   0.00090   98.3437   -0.5346   3.30389   5.23443   -0.0051   5.64980   1.0000000
 69  1    101.331   0.40420   2746.00   106.700   5.24017   0.00151   99.8769   1.45400   3.59723   5.22629   0.01387   9.21473   1.0000000
 70  1    102.535   0.25690   2889.00   141.600   5.22601   0.00120   102.553   -0.0188   0.07324   5.22619  -0.00018   0.14728   1.0000000
 71  1    103.666   0.28360   3028.00   130.200   5.22752   0.00151   103.554   0.11198   0.39484   5.22646   0.00106   0.70376   1.0000000
 72  1    104.055   0.35290   3054.00   114.200   5.21758   0.00120   104.827   -0.7710   2.18490   5.22483   -0.0072   6.01852   1.0000000
 73  1    104.941   0.38770   3227.00   98.9000   5.23806   0.00181   104.107   0.83383   2.15071   5.23012   0.00794   4.39400   1.0000000
 74  1    117.121   0.18290   1640.00   68.8000   5.02307   0.00120   115.957   1.16364   6.36218   5.01421   0.00886   7.35628   1.0000000
 75  1    116.611   0.16270   1564.00   131.600   5.01554   0.00120   116.305   0.30639   1.88315   5.01322   0.00232   1.92845   1.0000000
 76  1    119.974   0.39270   2044.00   69.8000   5.01976   0.00120   119.802   0.17184   0.43760   5.01845   0.00131   1.08478   1.0000000
 77  1    118.674   0.32560   1865.00   66.1000   5.01042   0.00090   119.521   -0.8470   2.60128   5.01683   -0.0064   7.09089   1.0000000
 78  1    117.367   0.07640   1702.00   76.3000   5.01193   0.00090   117.945   -0.5776   7.56069   5.01630   -0.0044   4.84375   1.0000000
 79  1    109.254   0.00000   300.000   1.00000   4.98422   0.00060   110.323   -1.0687       INF   4.99213   -0.0079   13.1202   1.0000000
 80  1    122.532   0.47160   2272.00   94.1000   5.00621   0.00090   123.528   -0.9952   2.11030   5.01369   -0.0075   8.28283   1.0000000
 81  1    124.211   0.58910   2590.00   85.5000   5.00590   0.00090   126.266   -2.0549   3.48815   5.02139   -0.0155   17.1405   1.0000000
 82  1    126.471   1.47550   2976.00   112.000   5.02337   0.00120   127.224   -0.7528   0.51020   5.02911   -0.0057   4.76549   1.0000000
 83  1    123.123   0.58340   2539.00   116.200   5.02156   0.00120   123.756   -0.6327   1.08444   5.02638   -0.0048   4.00417   1.0000000
 84  1    109.477   0.00000   300.000   1.00000   4.98934   0.00060   109.629   -0.1521       INF   4.99047   -0.0011   1.86946   1.0000000
 85  1    122.964   0.13940   1999.00   93.7000   4.99266   0.00090   123.036   -0.0714   0.51244   4.99318  -0.00053   0.58488   1.0000000
 86  1    124.821   0.24780   2240.00   83.8000   5.00079   0.00090   123.982   0.83845   3.38357   4.99457   0.00622   6.88555   1.0000000
 87  1    112.333   0.00000   300.000   1.00000   4.97308   0.00090   111.846   0.48724       INF   4.96955   0.00354   3.91522   1.0000000
 88  1    112.302   0.00000   300.000   1.00000   4.97188   0.00060   112.011   0.29050       INF   4.96977   0.00211   3.49820   1.0000000
 89  1    75.8024   0.00000   300.000   1.00000   5.27750   0.00120   76.2398   -0.4375       INF   5.28195   -0.0044   3.68863   1.0000000
 90  1    77.0708   0.00000   300.000   1.00000   5.27509   0.00090   76.4780   0.59284       INF   5.26912   0.00597   6.60947   1.0000000
 91  1    82.6005   0.00000   1495.00   0.00000   5.33863   0.00090   79.8353   2.76522       INF   5.30933   0.02930   32.4356   1.0000000
 92  1    93.5146   0.07130   1988.00   89.5000   5.24890   0.00090   92.6690   0.84565   11.8604   5.24069   0.00821   9.08519   1.0000000
 93  1    93.9439   0.18090   2034.00   69.8000   5.24799   0.00120   93.1438   0.80008   4.42277   5.24024   0.00776   6.44174   1.0000000
 94  1    91.1763   0.10920   1577.00   124.000   5.23836   0.00090   90.3469   0.82947   7.59586   5.23038   0.00798   8.83551   1.0000000
 95  1    90.6823   0.06760   1424.00   104.700   5.22902   0.00090   90.0515   0.63078   9.33111   5.22300   0.00602   6.66543   1.0000000
 96  1    92.5009   0.12590   1677.00   111.900   5.23685   0.00120   91.3311   1.16982   9.29168   5.22564   0.01121   9.30888   1.0000000
 97  1    92.6279   0.12640   1848.00   95.1000   5.24559   0.00090   91.8475   0.78042   6.17420   5.23803   0.00756   8.36623   1.0000000
 98  1    94.2369   0.25380   2117.00   83.3000   5.25251   0.00090   93.3703   0.86664   3.41465   5.24407   0.00844   9.34015   1.0000000
 99  1    94.9683   0.20250   2247.00   101.400   5.25221   0.00090   94.4811   0.48721   2.40599   5.24746   0.00475   5.25496   1.0000000
100  1    94.5121   0.19460   2254.00   80.6000   5.25853   0.00090   93.8940   0.61804   3.17596   5.25248   0.00606   6.70555   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   5.26275   0.00090   93.9730   -0.4269   2.64346   5.26697   -0.0042   4.67641   1.0000000
102  1    93.4820   0.29150   2421.00   65.9000   5.26606   0.00120   94.5186   -1.0366   3.55611   5.27638   -0.0103   8.56893   1.0000000
103  1    93.5658   0.23060   2522.00   72.3000   5.27449   0.00120   94.5096   -0.9438   4.09264   5.28396   -0.0095   7.86343   1.0000000
104  1    97.4689   0.29890   2812.00   141.400   5.26907   0.00120   97.4642   0.00471   0.01575   5.26903   0.00005   0.03840   1.0000000
105  1    82.2444   0.00000   300.000   1.00000   5.23113   0.00090   80.9335   1.31087       INF   5.21859   0.01255   13.8904   1.0000000
106  1    84.1094   0.00000   300.000   1.00000   5.19349   0.00181   84.9196   -0.8102       INF   5.20102   -0.0075   4.16701   1.0000000
107  1    86.7596   0.00000   300.000   1.00000   5.16940   0.00120   87.5574   -0.7978       INF   5.17663   -0.0072   5.99477   1.0000000
108  1    94.4048   0.11910   1570.00   112.400   5.18687   0.00120   95.7666   -1.3618   11.4337   5.19941   -0.0125   10.4091   1.0000000
109  1    95.6399   0.08420   1774.00   73.6000   5.18898   0.00151   97.2334   -1.5935   18.9249   5.20368   -0.0147   9.76551   1.0000000
110  1    94.5493   0.00000   1942.00   81.2000   5.23505   0.00120   93.7181   0.83118       INF   5.22710   0.00795   6.60248   1.0000000
111  1    93.4085   0.21520   2032.00   86.6000   5.24589   0.00120   93.3437   0.06480   0.30110   5.24526   0.00063   0.52220   1.0000000
112  1    97.0501   0.21240   1937.00   87.5000   5.20614   0.00151   96.7320   0.31807   1.49750   5.20318   0.00296   1.96431   1.0000000
113  1    94.8120   0.33470   2187.00   104.500   5.25010   0.00120   94.1985   0.61352   1.83304   5.24414   0.00596   4.95038   1.0000000
114  1    84.5603   0.00000   300.000   1.00000   5.18687   0.00120   85.6381   -1.0778       INF   5.19683   -0.0100   8.26567   1.0000000
115  1    98.4422   0.00000   2486.00   125.000   5.20343   0.00241   101.602   -3.1603       INF   5.23315   -0.0297   12.3393   1.0000000
116  1    98.3588   0.00000   2262.00   107.000   5.22391   0.00151   97.5480   0.81078       INF   5.21625   0.00765   5.08213   1.0000000
117  1    97.9624   0.23310   2238.00   137.000   5.21909   0.00181   97.8578   0.10459   0.44870   5.21810   0.00099   0.54582   1.0000000
118  1    89.5790   0.00000   300.000   1.00000   5.14592   0.00060   90.1964   -0.6174       INF   5.15136   -0.0054   9.03372   1.0000000
119  1    99.9535   0.00000   300.000   1.00000   5.07245   0.00060   98.9009   1.05254       INF   5.06395   0.00850   14.1108   1.0000000
120  1    101.860   0.00000   300.000   1.00000   5.06462   0.00060   99.8703   1.98924       INF   5.04876   0.01586   26.3307   1.0000000
121  1    110.079   0.22800   1735.00   69.4000   5.07456   0.00060   110.210   -0.1315   0.57672   5.07562   -0.0011   1.76890   1.0000000
122  1    111.624   0.15890   1975.00   102.400   5.08479   0.00090   110.968   0.65556   4.12563   5.07945   0.00534   5.91216   1.0000000
123  1    110.372   0.20610   1860.00   85.2000   5.08389   0.00120   110.112   0.26012   1.26209   5.08177   0.00212   1.76137   1.0000000
124  1    116.550   0.33830   1810.00   81.0000   5.02728   0.00090   116.840   -0.2900   0.85712   5.02951   -0.0022   2.46833   1.0000000
125  1    106.644   0.00000   300.000   1.00000   5.01072   0.00090   106.775   -0.1309       INF   5.01172  -0.00099   1.09956   1.0000000
126  1    120.399   1.02570   2326.00   1.00000   5.04324   0.00090   119.136   1.26328   1.23163   5.03345   0.00979   10.8404   1.0000000
127  1    118.493   0.38600   2273.00   64.8000   5.05077   0.00060   117.726   0.76701   1.98708   5.04476   0.00601   9.97835   1.0000000
128  1    119.244   0.60390   2445.00   83.8000   5.05559   0.00120   118.568   0.67650   1.12022   5.05026   0.00532   4.42105   1.0000000
129  1    119.073   0.80370   2430.00   92.8000   5.05258   0.00090   118.823   0.25021   0.31132   5.05061   0.00197   2.17747   1.0000000
130  1    107.122   0.00000   300.000   1.00000   5.00410   0.00060   107.652   -0.5303       INF   5.00810   -0.0040   6.64009   1.0000000
131  1    123.453   0.10270   2386.00   97.8000   5.01885   0.00090   122.816   0.63745   6.20692   5.01403   0.00482   5.33836   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-staged/speziale_variable_q_debye-unit-theta_fixed/stage2.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86713           :Reference pressure volume: units are cm^3/mol
      K0:  128.509           :Bulk modulus: units are GPa
      Kp:  6.28689           :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:  1.00000           :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-staged/speziale_variable_q_debye-unit-theta_fixed/stage2.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-staged/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 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.86713           :Reference pressure volume: units are cm^3/mol
      K0:  128.509           :Bulk modulus: units are GPa
      Kp:  6.28689           :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:  1.00000           :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         6.83344         -0.03369          0.03386          -1.00
 K0      1       139.76733         11.25845          8.87007           1.27
 Kp      1         5.83231         -0.45457          0.32489          -1.40
 Kpp     0        -0.06495  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.92644         -0.12291          0.12194          -1.01
 q       1         0.43160         -0.13920          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         6.83608          0.00264          0.03165           0.08
 K0      1       139.41565         -0.35168          8.94872          -0.04
 Kp      1         5.87009          0.03777          0.29130           0.13
 Kpp     0        -0.06639  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.93077          0.00433          0.12258           0.04
 q       1         0.42971         -0.00190          0.23900          -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         6.83607         -0.00001          0.02964          -0.00
 K0      1       139.41940          0.00375          8.36543           0.00
 Kp      1         5.86997         -0.00011          0.27380          -0.00
 Kpp     0        -0.06639  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.93069         -0.00007          0.11428          -0.00
 q       1         0.42959         -0.00012          0.22195          -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         6.83607         -0.00001          0.02964          -0.00
 K0      1       139.41940          0.00375          8.36543           0.00
 Kp      1         5.86997         -0.00011          0.27380          -0.00
 Kpp     0        -0.06639  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         1.00000  [FIXED VALUE]
 Gamm0   1         1.93069         -0.00007          0.11428          -0.00
 q       1         0.42959         -0.00012          0.22195          -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   6.41749   0.00030   10.5869   0.11310   0.56550   6.41385   0.00365   12.1131   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   6.39220   0.00060   11.3801   0.01993   0.09965   6.39157   0.00063   1.04202   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   6.37624   0.00030   11.8909   0.10914   0.54570   6.37287   0.00338   11.2152   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   6.31120   0.00030   14.0585   0.24146   1.20729   6.30421   0.00699   23.2221   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   6.25971   0.00030   15.8768   0.12321   0.61607   6.25632   0.00340   11.2785   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   6.22057   0.00030   17.3227   0.07728   0.38638   6.21852   0.00205   6.80320   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   6.18654   0.00060   18.6262   0.27385   1.36924   6.17954   0.00700   11.6316   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   6.14258   0.00030   20.3770   0.12300   0.61501   6.13957   0.00302   10.0211   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   6.10976   0.00030   21.7350   -0.0350   0.17509   6.11060  -0.00083   2.76499   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   6.08236   0.00030   22.9033   -0.1033   0.51660   6.08475   -0.0024   7.94657   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   6.04533   0.00060   24.5341   -0.2341   1.17031   6.05056   -0.0052   8.68850   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   6.00648   0.00030   26.3105   -0.6105   3.05238   6.01966   -0.0132   43.7695   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   5.95048   0.00241   28.9963   -0.8963   4.48164   5.96882   -0.0183   7.61500   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   5.92850   0.00060   30.0924   -0.6924   3.46195   5.94233   -0.0138   22.9648   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   5.89658   0.00060   31.7275   -0.9275   4.63742   5.91456   -0.0180   29.8551   1.0000000
 16  1    40.2150   0.00000   300.000   1.00000   5.73699   0.00060   40.7523   -0.5373       INF   5.74582   -0.0088   14.6571   1.0000000
 17  1    46.9819   0.17530   1759.00   47.1000   5.80203   0.00181   47.8584   -0.8765   4.99991   5.81722   -0.0152   8.40846   1.0000000
 18  1    40.4073   0.00000   300.000   1.00000   5.74091   0.00120   40.5135   -0.1061       INF   5.74265   -0.0017   1.44742   1.0000000
 19  1    51.9173   0.00000   2038.00   51.9700   5.77373   0.00120   51.6814   0.23589       INF   5.76980   0.00392   3.25868   1.0000000
 20  1    52.4192   0.00000   2117.00   80.2700   5.79782   0.00090   50.8622   1.55701       INF   5.77161   0.02621   29.0129   1.0000000
 21  1    44.6724   0.00000   300.000   1.00000   5.68520   0.00030   44.0032   0.66916       INF   5.67487   0.01033   34.3090   1.0000000
 22  1    51.6111   0.19390   1818.00   45.4000   5.74934   0.00181   51.4598   0.15130   0.78031   5.74687   0.00246   1.36376   1.0000000
 23  1    50.7362   0.19780   1485.00   65.4000   5.75988   0.00120   48.2464   2.48982   12.5876   5.71950   0.04038   33.5239   1.0000000
 24  1    52.4196   0.02980   1519.00   56.8000   5.71772   0.00060   51.1114   1.30812   43.8968   5.69719   0.02053   34.0944   1.0000000
 25  1    54.1433   0.08050   1632.00   167.600   5.71381   0.00090   52.2344   1.90888   23.7128   5.68414   0.02967   32.8420   1.0000000
 26  1    54.0046   0.20950   1752.00   134.400   5.72194   0.00090   52.6512   1.35347   6.46048   5.70067   0.02127   23.5436   1.0000000
 27  1    54.7496   0.21000   1922.00   99.9000   5.70086   0.00060   55.3138   -0.5643   2.68693   5.70966   -0.0088   14.6057   1.0000000
 28  1    55.1827   0.24590   2205.00   94.9000   5.70538   0.00090   57.2246   -2.0418   8.30344   5.73761   -0.0322   35.6883   1.0000000
 29  1    46.5960   0.00000   300.000   1.00000   5.64907   0.00090   46.3746   0.22134       INF   5.64576   0.00331   3.65920   1.0000000
 30  1    58.9232   1.79250   2503.00   117.300   5.73699   0.00060   57.5344   1.38885   0.77481   5.71504   0.02195   36.4477   1.0000000
 31  1    55.5138   0.00000   2338.00   141.400   5.73970   0.00090   56.0845   -0.5707       INF   5.74891   -0.0092   10.1884   1.0000000
 32  1    56.5671   0.00000   2012.00   106.200   5.69604   0.00181   56.3254   0.24174       INF   5.69232   0.00372   2.06028   1.0000000
 33  1    59.7066   0.61530   2575.00   137.400   5.71742   0.00120   59.3314   0.37516   0.60971   5.71156   0.00586   4.86209   1.0000000
 34  1    63.4429   0.29990   3188.00   198.400   5.71832   0.00090   64.0450   -0.6020   2.00743   5.72773   -0.0094   10.4154   1.0000000
 35  1    65.6069   2.61630   3399.00   220.600   5.71320   0.00120   66.0188   -0.4118   0.15742   5.71958   -0.0064   5.29521   1.0000000
 36  1    59.9079   0.22430   2486.00   117.200   5.68189   0.00090   60.9466   -1.0387   4.63070   5.69773   -0.0158   17.5332   1.0000000
 37  1    58.8963   0.36830   2375.00   116.100   5.67286   0.00060   60.6794   -1.7831   4.84141   5.69999   -0.0271   45.0522   1.0000000
 38  1    54.4464   0.23860   1892.00   115.100   5.68731   0.00090   55.9593   -1.5128   6.34047   5.71075   -0.0234   25.9528   1.0000000
 39  1    52.9478   0.06230   1578.00   102.100   5.69393   0.00090   53.0874   -0.1396   2.24087   5.69610   -0.0022   2.39390   1.0000000
 40  1    52.8985   0.07230   1450.00   132.200   5.68339   0.00120   52.7779   0.12054   1.66718   5.68155   0.00185   1.53413   1.0000000
 41  1    51.9738   0.05400   1324.00   323.000   5.67707   0.00181   52.2137   -0.2399   4.44250   5.68074   -0.0037   2.03019   1.0000000
 42  1    72.2300   0.00000   300.000   1.00000   5.31665   0.00000   72.8494   -0.6194       INF   5.32325   -0.0066       INF   1.0000000
 43  1    78.8339   0.05200   1441.00   63.3000   5.37566   0.00120   76.2565   2.57732   49.5639   5.34719   0.02848   23.6449   1.0000000
 44  1    84.1469   0.20700   2104.00   58.2000   5.34134   0.00211   84.7104   -0.5635   2.72229   5.34742   -0.0061   2.88534   1.0000000
 45  1    85.4841   0.35210   2347.00   89.0000   5.34525   0.00271   86.3083   -0.8243   2.34097   5.35418   -0.0089   3.29356   1.0000000
 46  1    86.6027   0.15740   2496.00   103.800   5.34254   0.00151   87.7636   -1.1609   7.37516   5.35509   -0.0125   8.33139   1.0000000
 47  1    82.3967   0.09710   1797.00   68.8000   5.33712   0.00151   82.6268   -0.2300   2.36888   5.33960   -0.0025   1.64316   1.0000000
 48  1    81.7079   0.06020   1696.00   96.2000   5.33351   0.00181   82.1498   -0.4420   7.34158   5.33826   -0.0047   2.62748   1.0000000
 49  1    79.7560   0.08840   1448.00   134.500   5.34465   0.00151   79.1232   0.63278   7.15817   5.33780   0.00685   4.54814   1.0000000
 50  1    82.6819   0.29980   1934.00   69.9000   5.34766   0.00151   82.7543   -0.0724   0.24150   5.34845  -0.00079   0.52228   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   5.34616   0.00211   83.5299   -0.2498   2.56501   5.34886   -0.0027   1.28476   1.0000000
 52  1    83.5977   0.10540   2084.00   66.4000   5.34917   0.00181   83.8244   -0.2267   2.15056   5.35163   -0.0025   1.36323   1.0000000
 53  1    83.8714   0.15820   2153.00   65.0000   5.35308   0.00181   84.0204   -0.1490   0.94205   5.35471   -0.0016   0.89923   1.0000000
 54  1    85.4040   0.28690   2409.00   76.8000   5.35880   0.00151   85.5599   -0.1559   0.54347   5.36051   -0.0017   1.13197   1.0000000
 55  1    85.4641   0.25650   2468.00   78.5000   5.36121   0.00241   85.8154   -0.3513   1.36948   5.36506   -0.0039   1.59945   1.0000000
 56  1    85.8086   0.33350   2596.00   95.6000   5.39343   0.00271   83.9485   1.86011   5.57753   5.37264   0.02079   7.67313   1.0000000
 57  1    85.5275   0.32540   2558.00   111.200   5.37265   0.00271   85.5009   0.02651   0.08148   5.37236   0.00029   0.10804   1.0000000
 58  1    83.3107   0.00000   300.000   1.00000   5.20463   0.00151   84.0325   -0.7217       INF   5.21148   -0.0068   4.54687   1.0000000
 59  1    95.5948   0.09650   2064.00   104.800   5.23535   0.00181   94.7933   0.80155   8.30624   5.22765   0.00770   4.26256   1.0000000
 60  1    94.2038   0.14490   1857.00   11.0000   5.23053   0.00120   93.6056   0.59819   4.12830   5.22480   0.00573   4.76113   1.0000000
 61  1    93.4916   0.05390   1766.00   87.0000   5.21849   0.00151   94.1237   -0.6321   11.7269   5.22451   -0.0060   4.00242   1.0000000
 62  1    92.2040   0.02230   1568.00   119.200   5.21758   0.00120   92.6055   -0.4015   18.0043   5.22141   -0.0038   3.17554   1.0000000
 63  1    98.4802   0.13650   2345.00   66.3000   5.21999   0.00120   98.6956   -0.2153   1.57741   5.22203   -0.0020   1.69486   1.0000000
 64  1    100.718   0.27910   2657.00   81.6000   5.22360   0.00151   100.868   -0.1494   0.53523   5.22502   -0.0014   0.94162   1.0000000
 65  1    97.5460   0.19860   2206.00   110.700   5.22601   0.00120   96.9257   0.62033   3.12352   5.22011   0.00590   4.90010   1.0000000
 66  1    97.1912   0.47720   2371.00   69.5000   5.22541   0.00120   98.3375   -1.1463   2.40212   5.23639   -0.0110   9.11528   1.0000000
 67  1    98.2704   0.17530   2555.00   62.2000   5.22752   0.00120   99.6210   -1.3507   7.70486   5.24048   -0.0130   10.7587   1.0000000
 68  1    97.8092   0.16180   2426.00   56.3000   5.22933   0.00090   98.3769   -0.5678   3.50919   5.23477   -0.0054   6.02301   1.0000000
 69  1    101.331   0.40420   2746.00   106.700   5.24017   0.00151   99.8633   1.46763   3.63095   5.22612   0.01405   9.32907   1.0000000
 70  1    102.535   0.25690   2889.00   141.600   5.22601   0.00120   102.513   0.02180   0.08488   5.22581   0.00021   0.17222   1.0000000
 71  1    103.666   0.28360   3028.00   130.200   5.22752   0.00151   103.492   0.17396   0.61339   5.22587   0.00165   1.09586   1.0000000
 72  1    104.055   0.35290   3054.00   114.200   5.21758   0.00120   104.758   -0.7021   1.98948   5.22420   -0.0066   5.49435   1.0000000
 73  1    104.941   0.38770   3227.00   98.9000   5.23806   0.00181   104.016   0.92475   2.38522   5.22924   0.00882   4.88175   1.0000000
 74  1    117.121   0.18290   1640.00   68.8000   5.02307   0.00120   115.904   1.21703   6.65405   5.01369   0.00937   7.78267   1.0000000
 75  1    116.611   0.16270   1564.00   131.600   5.01554   0.00120   116.248   0.36321   2.23241   5.01275   0.00279   2.31366   1.0000000
 76  1    119.974   0.39270   2044.00   69.8000   5.01976   0.00120   119.699   0.27423   0.69832   5.01765   0.00211   1.74989   1.0000000
 77  1    118.674   0.32560   1865.00   66.1000   5.01042   0.00090   119.424   -0.7501   2.30377   5.01616   -0.0057   6.35135   1.0000000
 78  1    117.367   0.07640   1702.00   76.3000   5.01193   0.00090   117.868   -0.5005   6.55129   5.01576   -0.0038   4.24514   1.0000000
 79  1    109.254   0.00000   300.000   1.00000   4.98422   0.00060   110.307   -1.0533       INF   4.99213   -0.0079   13.1266   1.0000000
 80  1    122.532   0.47160   2272.00   94.1000   5.00621   0.00090   123.381   -0.8484   1.79901   5.01265   -0.0064   7.13365   1.0000000
 81  1    124.211   0.58910   2590.00   85.5000   5.00590   0.00090   126.084   -1.8734   3.18011   5.02016   -0.0143   15.7775   1.0000000
 82  1    126.471   1.47550   2976.00   112.000   5.02337   0.00120   127.023   -0.5516   0.37382   5.02761   -0.0042   3.52037   1.0000000
 83  1    123.123   0.58340   2539.00   116.200   5.02156   0.00120   123.601   -0.4780   0.81941   5.02524   -0.0037   3.05360   1.0000000
 84  1    109.477   0.00000   300.000   1.00000   4.98934   0.00060   109.624   -0.1470       INF   4.99045   -0.0011   1.83462   1.0000000
 85  1    122.964   0.13940   1999.00   93.7000   4.99266   0.00090   122.897   0.06726   0.48250   4.99215   0.00050   0.55638   1.0000000
 86  1    124.821   0.24780   2240.00   83.8000   5.00079   0.00090   123.831   0.98979   3.99432   4.99336   0.00742   8.21579   1.0000000
 87  1    112.333   0.00000   300.000   1.00000   4.97308   0.00090   111.807   0.52605       INF   4.96921   0.00388   4.29159   1.0000000
 88  1    112.302   0.00000   300.000   1.00000   4.97188   0.00060   111.970   0.33184       INF   4.96944   0.00244   4.05801   1.0000000
 89  1    75.8024   0.00000   300.000   1.00000   5.27750   0.00120   76.6094   -0.8070       INF   5.28577   -0.0083   6.86457   1.0000000
 90  1    77.0708   0.00000   300.000   1.00000   5.27509   0.00090   76.8459   0.22491       INF   5.27281   0.00229   2.53061   1.0000000
 91  1    82.6005   0.00000   1495.00   0.00000   5.33863   0.00090   80.0569   2.54363       INF   5.31157   0.02706   29.9546   1.0000000
 92  1    93.5146   0.07130   1988.00   89.5000   5.24890   0.00090   92.7796   0.73504   10.3091   5.24173   0.00717   7.93549   1.0000000
 93  1    93.9439   0.18090   2034.00   69.8000   5.24799   0.00120   93.2467   0.69722   3.85417   5.24120   0.00679   5.64004   1.0000000
 94  1    91.1763   0.10920   1577.00   124.000   5.23836   0.00090   90.5170   0.65936   6.03805   5.23197   0.00638   7.06767   1.0000000
 95  1    90.6823   0.06760   1424.00   104.700   5.22902   0.00090   90.2397   0.44250   6.54593   5.22477   0.00425   4.70914   1.0000000
 96  1    92.5009   0.12590   1677.00   111.900   5.23685   0.00120   91.4850   1.01595   8.06952   5.22706   0.00980   8.13502   1.0000000
 97  1    92.6279   0.12640   1848.00   95.1000   5.24559   0.00090   91.9788   0.64909   5.13517   5.23927   0.00632   6.99535   1.0000000
 98  1    94.2369   0.25380   2117.00   83.3000   5.25251   0.00090   93.4616   0.77534   3.05494   5.24493   0.00758   8.39157   1.0000000
 99  1    94.9683   0.20250   2247.00   101.400   5.25221   0.00090   94.5515   0.41688   2.05866   5.24813   0.00408   4.51488   1.0000000
100  1    94.5121   0.19460   2254.00   80.6000   5.25853   0.00090   93.9654   0.54665   2.80911   5.25315   0.00538   5.95491   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   5.26275   0.00090   94.0358   -0.4897   3.03215   5.26761   -0.0049   5.38165   1.0000000
102  1    93.4820   0.29150   2421.00   65.9000   5.26606   0.00120   94.5649   -1.0829   3.71498   5.27687   -0.0108   8.97711   1.0000000
103  1    93.5658   0.23060   2522.00   72.3000   5.27449   0.00120   94.5412   -0.9754   4.22981   5.28430   -0.0098   8.14532   1.0000000
104  1    97.4689   0.29890   2812.00   141.400   5.26907   0.00120   97.4467   0.02219   0.07425   5.26885   0.00022   0.18251   1.0000000
105  1    82.2444   0.00000   300.000   1.00000   5.23113   0.00090   81.2673   0.97712       INF   5.22168   0.00945   10.4598   1.0000000
106  1    84.1094   0.00000   300.000   1.00000   5.19349   0.00181   85.2184   -1.1089       INF   5.20391   -0.0104   5.76435   1.0000000
107  1    86.7596   0.00000   300.000   1.00000   5.16940   0.00120   87.8306   -1.0710       INF   5.17921   -0.0098   8.13819   1.0000000
108  1    94.4048   0.11910   1570.00   112.400   5.18687   0.00120   95.9045   -1.4996   12.5914   5.20078   -0.0139   11.5477   1.0000000
109  1    95.6399   0.08420   1774.00   73.6000   5.18898   0.00151   97.3431   -1.7032   20.2286   5.20480   -0.0158   10.5095   1.0000000
110  1    94.5493   0.00000   1942.00   81.2000   5.23505   0.00120   93.8296   0.71968       INF   5.22813   0.00692   5.74733   1.0000000
111  1    93.4085   0.21520   2032.00   86.6000   5.24589   0.00120   93.4461   -0.0375   0.17446   5.24625  -0.00037   0.30485   1.0000000
112  1    97.0501   0.21240   1937.00   87.5000   5.20614   0.00151   96.8288   0.22132   1.04200   5.20407   0.00207   1.37553   1.0000000
113  1    94.8120   0.33470   2187.00   104.500   5.25010   0.00120   94.2776   0.53441   1.59668   5.24489   0.00521   4.32960   1.0000000
114  1    84.5603   0.00000   300.000   1.00000   5.18687   0.00120   85.9300   -1.3698       INF   5.19966   -0.0128   10.6197   1.0000000
115  1    98.4422   0.00000   2486.00   125.000   5.20343   0.00241   101.615   -3.1728       INF   5.23340   -0.0300   12.4403   1.0000000
116  1    98.3588   0.00000   2262.00   107.000   5.22391   0.00151   97.6045   0.75434       INF   5.21675   0.00715   4.75021   1.0000000
117  1    97.9624   0.23310   2238.00   137.000   5.21909   0.00181   97.9157   0.04671   0.20037   5.21865   0.00044   0.24467   1.0000000
118  1    89.5790   0.00000   300.000   1.00000   5.14592   0.00060   90.4421   -0.8632       INF   5.15362   -0.0077   12.7845   1.0000000
119  1    99.9535   0.00000   300.000   1.00000   5.07245   0.00060   99.0447   0.90876       INF   5.06501   0.00744   12.3474   1.0000000
120  1    101.860   0.00000   300.000   1.00000   5.06462   0.00060   100.002   1.85784       INF   5.04961   0.01501   24.9316   1.0000000
121  1    110.079   0.22800   1735.00   69.4000   5.07456   0.00060   110.217   -0.1376   0.60363   5.07568   -0.0011   1.86787   1.0000000
122  1    111.624   0.15890   1975.00   102.400   5.08479   0.00090   110.957   0.66699   4.19756   5.07931   0.00548   6.07052   1.0000000
123  1    110.372   0.20610   1860.00   85.2000   5.08389   0.00120   110.114   0.25820   1.25280   5.08176   0.00213   1.76533   1.0000000
124  1    116.550   0.33830   1810.00   81.0000   5.02728   0.00090   116.775   -0.2243   0.66301   5.02903   -0.0017   1.92990   1.0000000
125  1    106.644   0.00000   300.000   1.00000   5.01072   0.00090   106.812   -0.1677       INF   5.01201   -0.0013   1.43000   1.0000000
126  1    120.399   1.02570   2326.00   1.00000   5.04324   0.00090   119.033   1.36591   1.33168   5.03255   0.01069   11.8322   1.0000000
127  1    118.493   0.38600   2273.00   64.8000   5.05077   0.00060   117.639   0.85419   2.21292   5.04402   0.00675   11.2152   1.0000000
128  1    119.244   0.60390   2445.00   83.8000   5.05559   0.00120   118.466   0.77835   1.28887   5.04941   0.00618   5.13091   1.0000000
129  1    119.073   0.80370   2430.00   92.8000   5.05258   0.00090   118.719   0.35373   0.44013   5.04977   0.00281   3.10547   1.0000000
130  1    107.122   0.00000   300.000   1.00000   5.00410   0.00060   107.676   -0.5545       INF   5.00834   -0.0042   7.04550   1.0000000
131  1    123.453   0.10270   2386.00   97.8000   5.01885   0.00090   122.674   0.77867   7.58200   5.01290   0.00595   6.58783   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   :   0.00088  -0.24108   0.00735   0.00089   0.00104
    K0   :  -0.24108  69.98038  -2.24170  -0.39551  -0.55137
    Kp   :   0.00735  -2.24170   0.07497   0.01673   0.02582
    Gamm0:   0.00089  -0.39551   0.01673   0.01306   0.02458
    q    :   0.00104  -0.55137   0.02582   0.02458   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-staged/speziale_variable_q_debye-unit-theta_fixed/stage3.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 12:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  6.84(3)           :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:  1.00000           :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-staged/speziale_variable_q_debye-unit-theta_fixed/stage3.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>