***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time:  3-OCT-2026 14:09                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

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

***** Running macro

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


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


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


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



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

Only data available is for V: This will be selected

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

  THE  36 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        CM^3/MOL
  1  1    10.7000   0.20000   298.000   12.8350   0.00060
  2  1    11.4000   0.20000   298.000   12.7844   0.00120
  3  1    12.0000   0.20000   298.000   12.7525   0.00060
  4  1    14.3000   0.20000   298.000   12.6224   0.00060
  5  1    16.0000   0.20000   298.000   12.5194   0.00060
  6  1    17.4000   0.20000   298.000   12.4411   0.00060
  7  1    18.9000   0.20000   298.000   12.3731   0.00120
  8  1    20.5000   0.20000   298.000   12.2852   0.00060
  9  1    21.7000   0.20000   298.000   12.2195   0.00060
 10  1    22.8000   0.20000   298.000   12.1647   0.00060
 11  1    24.3000   0.20000   298.000   12.0907   0.00120
 12  1    25.7000   0.20000   298.000   12.0130   0.00060
 13  1    28.1000   0.20000   298.000   11.9010   0.00482
 14  1    29.4000   0.20000   298.000   11.8570   0.00120
 15  1    30.8000   0.20000   298.000   11.7932   0.00120
 16  1    41.5691   0.00000   300.000   11.4740   0.00120
 17  1    41.7757   0.00000   300.000   11.4818   0.00241
 18  1    46.2589   0.00000   300.000   11.3704   0.00060
 19  1    48.3045   0.00000   300.000   11.2981   0.00181
 20  1    75.4026   0.00000   300.000   10.6333   0.00000
 21  1    87.1354   0.00000   300.000   10.4093   0.00301
 22  1    114.592   0.00000   300.000   9.96845   0.00120
 23  1    114.806   0.00000   300.000   9.97869   0.00120
 24  1    117.833   0.00000   300.000   9.94617   0.00181
 25  1    117.760   0.00000   300.000   9.94376   0.00120
 26  1    79.1540   0.00000   300.000   10.5550   0.00241
 27  1    80.4887   0.00000   300.000   10.5502   0.00181
 28  1    85.9993   0.00000   300.000   10.4623   0.00181
 29  1    87.9374   0.00000   300.000   10.3870   0.00361
 30  1    90.7903   0.00000   300.000   10.3388   0.00241
 31  1    88.4561   0.00000   300.000   10.3737   0.00241
 32  1    93.7755   0.00000   300.000   10.2918   0.00120
 33  1    104.714   0.00000   300.000   10.1449   0.00120
 34  1    106.779   0.00000   300.000   10.1292   0.00120
 35  1    111.774   0.00000   300.000   10.0214   0.00181
 36  1    112.333   0.00000   300.000   10.0082   0.00120

      Esds available for some data points for:  P, V

EOSFIT-7.6>input

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


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


INPUT EOS>pr

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

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

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


INPUT EOS PARAMETERS, <CR> FOR NO CHANGE:
          VALUE OF V0    (     1.000):13.73650307356
          VALUE OF K0    (    10.000):129
          VALUE OF Kp    (     4.000):6.24
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7365           :Reference pressure volume: units as volume data
      K0:  129.000           :Bulk modulus: same units as pressure data
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>pscale

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

     No pressure scale name has been set

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

     The pressure scale name is: GPa

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7365           :Reference pressure volume: units as volume data
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>vscale

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

     No volume/linear scale name has been set

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

     The volume scale name is: cm^3/mol

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7365           :Reference pressure volume: units are cm^3/mol
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>fit
      36 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.7365           :Reference pressure volume: units are cm^3/mol
      K0:  129.000           :Bulk modulus: units are GPa
      Kp:  6.24000           :dK/dP: dimensionless
     Kpp: -0.0864            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66165         -0.07485          0.29369          -0.25
 K0      1       135.98338          6.98338         40.54591           0.17
 Kp      1         6.47641          0.23641          1.51424           0.16
 Kpp     0        -0.09191  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66457          0.00292          0.06368           0.05
 K0      1       136.16434          0.18095          9.68524           0.02
 Kp      1         6.46480         -0.01161          0.36292          -0.03
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66456         -0.00001          0.06310          -0.00
 K0      1       136.16577          0.00144          9.59173           0.00
 Kp      1         6.46478         -0.00002          0.35805          -0.00
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66456         -0.00001          0.06310          -0.00
 K0      1       136.16577          0.00144          9.59173           0.00
 Kp      1         6.46478         -0.00002          0.35805          -0.00
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE  36 LOADED DATA ARE AS FOLLOWS:
<--------------------Observed Values----------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                        CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   12.8350   0.00060   10.4288   0.27121   1.35605   12.8176   0.01734   28.7933   1.0000000
  2  1    11.4000   0.20000   298.000   12.7844   0.00120   11.2270   0.17298   0.86492   12.7736   0.01079   8.95533   1.0000000
  3  1    12.0000   0.20000   298.000   12.7525   0.00060   11.7418   0.25821   1.29105   12.7367   0.01581   26.2468   1.0000000
  4  1    14.3000   0.20000   298.000   12.6224   0.00060   13.9323   0.36767   1.83834   12.6014   0.02098   34.8395   1.0000000
  5  1    16.0000   0.20000   298.000   12.5194   0.00060   15.7769   0.22313   1.11563   12.5073   0.01208   20.0676   1.0000000
  6  1    17.4000   0.20000   298.000   12.4411   0.00060   17.2479   0.15208   0.76039   12.4332   0.00791   13.1361   1.0000000
  7  1    18.9000   0.20000   298.000   12.3731   0.00120   18.5771   0.32286   1.61429   12.3569   0.01617   13.4227   1.0000000
  8  1    20.5000   0.20000   298.000   12.2852   0.00060   20.3669   0.13312   0.66562   12.2788   0.00638   10.5912   1.0000000
  9  1    21.7000   0.20000   298.000   12.2195   0.00060   21.7583   -0.0583   0.29172   12.2222   -0.0027   4.49430   1.0000000
 10  1    22.8000   0.20000   298.000   12.1647   0.00060   22.9576   -0.1576   0.78794   12.1718   -0.0071   11.8090   1.0000000
 11  1    24.3000   0.20000   298.000   12.0907   0.00120   24.6348   -0.3348   1.67383   12.1052   -0.0146   12.0861   1.0000000
 12  1    25.7000   0.20000   298.000   12.0130   0.00060   26.4658   -0.7658   3.82889   12.0451   -0.0321   53.3108   1.0000000
 13  1    28.1000   0.20000   298.000   11.9010   0.00482   29.2418   -1.1418   5.70925   11.9462   -0.0453   9.39677   1.0000000
 14  1    29.4000   0.20000   298.000   11.8570   0.00120   30.3772   -0.9772   4.88585   11.8948   -0.0378   31.3650   1.0000000
 15  1    30.8000   0.20000   298.000   11.7932   0.00120   32.0734   -1.2734   6.36715   11.8409   -0.0477   39.6196   1.0000000
 16  1    41.5691   0.00000   300.000   11.4740   0.00120   41.4721   0.09704       INF   11.4710   0.00303   2.51557   1.0000000
 17  1    41.7757   0.00000   300.000   11.4818   0.00241   41.2219   0.55378       INF   11.4645   0.01729   7.17773   1.0000000
 18  1    46.2589   0.00000   300.000   11.3704   0.00060   44.8811   1.37777       INF   11.3301   0.04029   66.9061   1.0000000
 19  1    48.3045   0.00000   300.000   11.2981   0.00181   47.3735   0.93104       INF   11.2718   0.02630   14.5550   1.0000000
 20  1    75.4026   0.00000   300.000   10.6333   0.00000   75.4632   -0.0606       INF   10.6345   -0.0012       INF   1.0000000
 21  1    87.1354   0.00000   300.000   10.4093   0.00301   87.4466   -0.3112       INF   10.4148   -0.0055   1.82147   1.0000000
 22  1    114.592   0.00000   300.000   9.96845   0.00120   115.811   -1.2185       INF   9.98533   -0.0169   14.0118   1.0000000
 23  1    114.806   0.00000   300.000   9.97869   0.00120   115.070   -0.2644       INF   9.98235   -0.0037   3.04529   1.0000000
 24  1    117.833   0.00000   300.000   9.94617   0.00181   117.437   0.39606       INF   9.94078   0.00538   2.98036   1.0000000
 25  1    117.760   0.00000   300.000   9.94376   0.00120   117.614   0.14600       INF   9.94177   0.00198   1.64775   1.0000000
 26  1    79.1540   0.00000   300.000   10.5550   0.00241   79.4855   -0.3315       INF   10.5613   -0.0063   2.62642   1.0000000
 27  1    80.4887   0.00000   300.000   10.5502   0.00181   79.7386   0.75009       INF   10.5360   0.01420   7.85947   1.0000000
 28  1    85.9993   0.00000   300.000   10.4623   0.00181   84.4779   1.52139       INF   10.4349   0.02735   15.1393   1.0000000
 29  1    87.9374   0.00000   300.000   10.3870   0.00361   88.7207   -0.7833       INF   10.4007   -0.0137   3.78272   1.0000000
 30  1    90.7903   0.00000   300.000   10.3388   0.00241   91.5295   -0.7393       INF   10.3514   -0.0126   5.21286   1.0000000
 31  1    88.4561   0.00000   300.000   10.3737   0.00241   89.4858   -1.0297       INF   10.3916   -0.0179   7.41131   1.0000000
 32  1    93.7755   0.00000   300.000   10.2918   0.00120   94.3407   -0.5652       INF   10.3012   -0.0093   7.76050   1.0000000
 33  1    104.714   0.00000   300.000   10.1449   0.00120   103.620   1.09367       INF   10.1283   0.01656   13.7473   1.0000000
 34  1    106.779   0.00000   300.000   10.1292   0.00120   104.654   2.12467       INF   10.0975   0.03175   26.3624   1.0000000
 35  1    111.774   0.00000   300.000   10.0214   0.00181   112.023   -0.2487       INF   10.0250   -0.0035   1.95735   1.0000000
 36  1    112.333   0.00000   300.000   10.0082   0.00120   112.959   -0.6263       INF   10.0170   -0.0088   7.34717   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  36 DATA:
      MAXIMUM DELTA-PRESSURE= 2.125


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -98.0      93.9
    K0   :     -98.0     100.0     -98.8
    Kp   :      93.9     -98.8     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.00398  -0.59328   0.02121
    K0   :  -0.59328  92.00127  -3.39256
    Kp   :   0.02121  -3.39256   0.12820

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/printed-unit-theta_fixed/stage1.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.66(6)          :Reference pressure volume: units are cm^3/mol
      K0:  136(10)           :Bulk modulus: units are GPa
      Kp:  6.5(4)            :dK/dP: dimensionless
     Kpp: -0.0913            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/printed-unit-theta_fixed/stage1.eos


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


EOSFIT-7.6>clear

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

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

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


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



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

Only data available is for V: This will be selected

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

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.4288   0.27121   1.35605   12.8176   0.01734   28.7933
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.2270   0.17298   0.86492   12.7736   0.01079   8.95533
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.7418   0.25821   1.29105   12.7367   0.01581   26.2468
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   13.9323   0.36767   1.83834   12.6014   0.02098   34.8395
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.7769   0.22313   1.11563   12.5073   0.01208   20.0676
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2479   0.15208   0.76039   12.4332   0.00791   13.1361
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.5771   0.32286   1.61429   12.3569   0.01617   13.4227
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.3669   0.13312   0.66562   12.2788   0.00638   10.5912
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.7583   -0.0583   0.29172   12.2222   -0.0027   4.49430
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.9576   -0.1576   0.78794   12.1718   -0.0071   11.8090
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.6348   -0.3348   1.67383   12.1052   -0.0146   12.0861
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.4658   -0.7658   3.82889   12.0451   -0.0321   53.3108
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   29.2418   -1.1418   5.70925   11.9462   -0.0453   9.39677
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.3772   -0.9772   4.88585   11.8948   -0.0378   31.3650
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   32.0734   -1.2734   6.36715   11.8409   -0.0477   39.6196
 16  1    41.5691   0.00000   300.000   1.00000   11.4740   0.00120   41.4721   0.09704       INF   11.4710   0.00303   2.51557
 17  1    47.5541   0.17530   1759.00   47.1000   11.6041   0.00361   37.4485   10.1056   57.6472   11.2930   0.31105   86.0863
 18  1    41.7757   0.00000   300.000   1.00000   11.4818   0.00241   41.2219   0.55378       INF   11.4645   0.01729   7.17773
 19  1    52.4359   0.00000   2038.00   51.9700   11.5475   0.00241   39.1654   13.2705       INF   11.1594   0.38804   161.087
 20  1    52.9170   0.00000   2117.00   80.2700   11.5956   0.00181   37.7010   15.2160       INF   11.1468   0.44888   248.458
 21  1    46.2589   0.00000   300.000   1.00000   11.3704   0.00060   44.8811   1.37777       INF   11.3301   0.04029   66.9061
 22  1    52.2887   0.19390   1818.00   45.4000   11.4987   0.00361   40.6868   11.6019   59.8346   11.1633   0.33537   92.8145
 23  1    51.6519   0.19780   1485.00   65.4000   11.5198   0.00241   40.0246   11.6273   58.7833   11.1802   0.33951   140.944
 24  1    53.3907   0.02980   1519.00   56.8000   11.4354   0.00120   42.7186   10.6721   358.124   11.1344   0.30107   249.970
 25  1    55.0794   0.08050   1632.00   167.600   11.4276   0.00181   42.9750   12.1044   150.365   11.0909   0.33673   186.387
 26  1    54.8298   0.20950   1752.00   134.400   11.4439   0.00181   42.4437   12.3861   59.1220   11.0972   0.34663   191.864
 27  1    55.4639   0.21000   1922.00   99.9000   11.4017   0.00120   43.8306   11.6333   55.3966   11.0811   0.32060   266.188
 28  1    55.6605   0.24590   2205.00   94.9000   11.4108   0.00181   43.5308   12.1297   49.3278   11.0761   0.33461   185.210
 29  1    48.3045   0.00000   300.000   1.00000   11.2981   0.00181   47.3735   0.93104       INF   11.2718   0.02630   14.5550
 30  1    59.3007   1.79250   2503.00   117.300   11.4740   0.00120   41.4721   17.8286   9.94624   10.9864   0.48758   404.826
 31  1    57.3881   0.00000   2338.00   141.400   11.4794   0.00181   41.2988   16.0893       INF   11.0330   0.44639   247.083
 32  1    57.2591   0.00000   2012.00   106.200   11.3921   0.00361   44.1519   13.1072       INF   11.0362   0.35589   98.4936
 33  1    60.0280   0.61530   2575.00   137.400   11.4348   0.00241   42.7383   17.2897   28.0996   10.9690   0.46586   193.396
 34  1    63.3999   0.29990   3188.00   198.400   11.4366   0.00181   42.6793   20.7206   69.0918   10.8903   0.54638   302.426
 35  1    65.4429   2.61630   3399.00   220.600   11.4264   0.00241   43.0145   22.4284   8.57256   10.8442   0.58225   241.712
 36  1    60.2883   0.22430   2486.00   117.200   11.3638   0.00181   45.1056   15.1827   67.6891   10.9628   0.40100   221.959
 37  1    59.3395   0.36830   2375.00   116.100   11.3457   0.00120   45.7219   13.6176   36.9741   10.9855   0.36024   299.100
 38  1    55.1595   0.23860   1892.00   115.100   11.3746   0.00181   44.7387   10.4208   43.6747   11.0888   0.28578   158.182
 39  1    53.8825   0.06230   1578.00   102.100   11.3879   0.00181   44.2931   9.58944   153.924   11.1216   0.26627   147.383
 40  1    53.9376   0.07230   1450.00   132.200   11.3668   0.00241   45.0034   8.93415   123.571   11.1202   0.24662   102.379
 41  1    53.0883   0.05400   1324.00   323.000   11.3541   0.00361   45.4335   7.65478   141.755   11.1423   0.21187   58.6378
 42  1    75.4026   0.00000   300.000   1.00000   10.6333   0.00000   75.4632   -0.0606       INF   10.6345   -0.0012       INF
 43  1    80.9436   0.05200   1441.00   63.3000   10.7513   0.00241   69.7135   11.2301   215.964   10.5274   0.22390   92.9482
 44  1    85.6413   0.20700   2104.00   58.2000   10.6827   0.00422   73.0128   12.6285   61.0071   10.4413   0.24136   57.2560
 45  1    86.6887   0.35210   2347.00   89.0000   10.6905   0.00542   72.6303   14.0584   39.9272   10.4227   0.26785   49.4196
 46  1    87.6737   0.15740   2496.00   103.800   10.6851   0.00301   72.8949   14.7788   93.8930   10.4053   0.27981   92.9261
 47  1    84.2323   0.09710   1797.00   68.8000   10.6742   0.00301   73.4266   10.8057   111.284   10.4667   0.20753   68.9208
 48  1    83.6214   0.06020   1696.00   96.2000   10.6670   0.00361   73.7827   9.83871   163.434   10.4778   0.18917   52.3548
 49  1    81.9017   0.08840   1448.00   134.500   10.6893   0.00301   72.6891   9.21259   104.215   10.5095   0.17977   59.7016
 50  1    84.3170   0.29980   1934.00   69.9000   10.6953   0.00301   72.3958   11.9212   39.7640   10.4652   0.23014   76.4315
<-------------------------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    84.8394   0.09740   2013.00   70.3000   10.6923   0.00422   72.5423   12.2971   126.254   10.4557   0.23658   56.1221
 52  1    85.1048   0.10540   2084.00   66.4000   10.6983   0.00361   72.2495   12.8553   121.967   10.4509   0.24739   68.4665
 53  1    85.3075   0.15820   2153.00   65.0000   10.7062   0.00361   71.8703   13.4372   84.9382   10.4473   0.25886   71.6419
 54  1    86.5451   0.28690   2409.00   76.8000   10.7176   0.00301   71.3189   15.2262   53.0715   10.4252   0.29240   97.1091
 55  1    86.5346   0.25650   2468.00   78.5000   10.7224   0.00482   71.0878   15.4468   60.2215   10.4254   0.29704   61.6550
 56  1    86.7337   0.33350   2596.00   95.6000   10.7869   0.00542   68.0536   18.6801   56.0122   10.4219   0.36500   67.3446
 57  1    86.4824   0.32540   2558.00   111.200   10.7453   0.00542   69.9981   16.4843   50.6587   10.4263   0.31899   58.8555
 58  1    87.1354   0.00000   300.000   1.00000   10.4093   0.00301   87.4466   -0.3112       INF   10.4148   -0.0055   1.82147
 59  1    97.5676   0.09650   2064.00   104.800   10.4707   0.00361   84.0135   13.5541   140.457   10.2394   0.23132   64.0189
 60  1    96.4298   0.14490   1857.00   11.0000   10.4611   0.00241   84.5443   11.8855   82.0255   10.2577   0.20336   84.4212
 61  1    95.7742   0.05390   1766.00   87.0000   10.4370   0.00301   85.8841   9.89009   183.490   10.2683   0.16862   56.0016
 62  1    94.7609   0.02230   1568.00   119.200   10.4352   0.00241   85.9852   8.77573   393.531   10.2849   0.15025   62.3722
 63  1    100.112   0.13650   2345.00   66.3000   10.4400   0.00241   85.7156   14.3960   105.466   10.1991   0.24092   100.013
 64  1    102.011   0.27910   2657.00   81.6000   10.4472   0.00301   85.3125   16.6984   59.8294   10.1695   0.27767   92.2160
 65  1    99.3626   0.19860   2206.00   110.700   10.4520   0.00241   85.0446   14.3180   72.0946   10.2108   0.24119   100.125
 66  1    98.7498   0.47720   2371.00   69.5000   10.4508   0.00241   85.1116   13.6382   28.5795   10.2205   0.23029   95.6023
 67  1    99.6320   0.17530   2555.00   62.2000   10.4550   0.00241   84.8777   14.7543   84.1661   10.2066   0.24844   103.137
 68  1    99.3403   0.16180   2426.00   56.3000   10.4587   0.00181   84.6776   14.6628   90.6227   10.2112   0.24746   136.974
 69  1    102.488   0.40420   2746.00   106.700   10.4803   0.00301   83.4853   19.0029   47.0135   10.1622   0.31814   105.655
 70  1    103.554   0.25690   2889.00   141.600   10.4520   0.00241   85.0446   18.5090   72.0474   10.1459   0.30612   127.079
 71  1    104.479   0.28360   3028.00   130.200   10.4550   0.00301   84.8777   19.6010   69.1150   10.1319   0.32315   107.321
 72  1    104.881   0.35290   3054.00   114.200   10.4352   0.00241   85.9852   18.8957   53.5442   10.1258   0.30934   128.418
 73  1    105.519   0.38770   3227.00   98.9000   10.4761   0.00361   83.7162   21.8024   56.2351   10.1163   0.35986   99.5927
 74  1    120.618   0.18290   1640.00   68.8000   10.0461   0.00241   110.296   10.3219   56.4346   9.90338   0.14275   59.2608
 75  1    120.258   0.16270   1564.00   131.600   10.0311   0.00241   111.346   8.91239   54.7781   9.90817   0.12291   51.0256
 76  1    122.869   0.39270   2044.00   69.8000   10.0395   0.00241   110.757   12.1126   30.8444   9.87370   0.16581   68.8333
 77  1    121.823   0.32560   1865.00   66.1000   10.0208   0.00181   112.065   9.75761   29.9681   9.88743   0.13341   73.8428
 78  1    120.746   0.07640   1702.00   76.3000   10.0239   0.00181   111.853   8.89297   116.400   9.90168   0.12218   67.6261
 79  1    114.592   0.00000   300.000   1.00000   9.96845   0.00120   115.811   -1.2185       INF   9.98533   -0.0169   14.0118
 80  1    125.086   0.47160   2272.00   94.1000   10.0124   0.00181   112.660   12.4259   26.3485   9.84495   0.16746   92.6899
 81  1    126.297   0.58910   2590.00   85.5000   10.0118   0.00181   112.703   13.5941   23.0761   9.82945   0.18236   100.940
 82  1    127.974   1.47550   2976.00   112.000   10.0467   0.00241   110.254   17.7195   12.0092   9.80820   0.23854   99.0257
 83  1    125.260   0.58340   2539.00   116.200   10.0431   0.00241   110.505   14.7550   25.2915   9.84272   0.20040   83.1947
 84  1    114.806   0.00000   300.000   1.00000   9.97869   0.00120   115.070   -0.2644       INF   9.98235   -0.0037   3.04529
 85  1    126.039   0.13940   1999.00   93.7000   9.98531   0.00181   114.593   11.4453   82.1038   9.83275   0.15256   84.4462
 86  1    127.570   0.24780   2240.00   83.8000   10.0016   0.00181   113.430   14.1397   57.0608   9.81330   0.18828   104.213
 87  1    117.833   0.00000   300.000   1.00000   9.94617   0.00181   117.437   0.39606       INF   9.94078   0.00538   2.98036
 88  1    117.760   0.00000   300.000   1.00000   9.94376   0.00120   117.614   0.14600       INF   9.94177   0.00198   1.64775
 89  1    79.1540   0.00000   300.000   1.00000   10.5550   0.00241   79.4855   -0.3315       INF   10.5613   -0.0063   2.62642
 90  1    80.4887   0.00000   300.000   1.00000   10.5502   0.00181   79.7386   0.75009       INF   10.5360   0.01420   7.85947
 91  1    84.8381   0.00000   1495.00   0.00000   10.6773   0.00181   73.2785   11.5596       INF   10.4558   0.22151   122.606
 92  1    95.4857   0.07130   1988.00   89.5000   10.4978   0.00181   82.5353   12.9504   181.633   10.2730   0.22475   124.400
 93  1    95.9014   0.18090   2034.00   69.8000   10.4960   0.00241   82.6332   13.2682   73.3457   10.2663   0.22971   95.3620
 94  1    93.6848   0.10920   1577.00   124.000   10.4767   0.00181   83.6833   10.0015   91.5893   10.3027   0.17403   96.3259
 95  1    93.3665   0.06760   1424.00   104.700   10.4580   0.00181   84.7109   8.65560   128.041   10.3080   0.15007   83.0663
 96  1    94.9057   0.12590   1677.00   111.900   10.4737   0.00241   83.8482   11.0575   87.8275   10.2825   0.19116   79.3588
 97  1    94.7875   0.12640   1848.00   95.1000   10.4912   0.00181   82.8945   11.8930   94.0899   10.2845   0.20669   114.404
 98  1    96.0576   0.25380   2117.00   83.3000   10.5050   0.00181   82.1447   13.9129   54.8184   10.2637   0.24129   133.555
 99  1    96.6381   0.20250   2247.00   101.400   10.5044   0.00181   82.1773   14.4608   71.4114   10.2543   0.25009   138.426
100  1    96.1836   0.19460   2254.00   80.6000   10.5171   0.00181   81.4972   14.6864   75.4696   10.2617   0.25538   141.354
<-------------------------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    95.0985   0.16150   2315.00   73.2000   10.5255   0.00181   81.0466   14.0519   87.0085   10.2794   0.24612   136.228
102  1    94.8731   0.29150   2421.00   65.9000   10.5321   0.00241   80.6940   14.1791   48.6420   10.2831   0.24904   103.387
103  1    94.8386   0.23060   2522.00   72.3000   10.5490   0.00241   79.8020   15.0367   65.2066   10.2836   0.26534   110.152
104  1    98.4495   0.29890   2812.00   141.400   10.5381   0.00241   80.3744   18.0751   60.4720   10.2253   0.31284   129.873
105  1    85.9993   0.00000   300.000   1.00000   10.4623   0.00181   84.4779   1.52139       INF   10.4349   0.02735   15.1393
106  1    87.9374   0.00000   300.000   1.00000   10.3870   0.00361   88.7207   -0.7833       INF   10.4007   -0.0137   3.78272
107  1    90.7903   0.00000   300.000   1.00000   10.3388   0.00241   91.5295   -0.7393       INF   10.3514   -0.0126   5.21286
108  1    97.0205   0.11910   1570.00   112.400   10.3737   0.00241   89.4858   7.53469   63.2636   10.2482   0.12557   52.1298
109  1    98.0102   0.08420   1774.00   73.6000   10.3780   0.00301   89.2417   8.76855   104.140   10.2323   0.14566   48.3737
110  1    86.6227   0.00000   1942.00   81.2000   10.4701   0.00241   84.0467   2.57600       INF   10.4238   0.04627   19.2076
111  1    95.3286   0.21520   2032.00   86.6000   10.4918   0.00241   82.8618   12.4668   57.9311   10.2756   0.21616   89.7347
112  1    99.2580   0.21240   1937.00   87.5000   10.4123   0.00301   87.2755   11.9825   56.4147   10.2125   0.19979   66.3521
113  1    96.5763   0.33470   2187.00   104.500   10.5002   0.00241   82.4049   14.1714   42.3407   10.2553   0.24487   101.655
114  1    88.4561   0.00000   300.000   1.00000   10.3737   0.00241   89.4858   -1.0297       INF   10.3916   -0.0179   7.41131
115  1    99.9082   0.00000   2486.00   125.000   10.4069   0.00482   87.5836   12.3246       INF   10.2023   0.20461   42.4697
116  1    100.135   0.00000   2262.00   107.000   10.4478   0.00301   85.2790   14.8562       INF   10.1987   0.24912   82.7337
117  1    99.7464   0.23310   2238.00   137.000   10.4382   0.00361   85.8167   13.9297   59.7586   10.2048   0.23338   64.5895
118  1    93.7755   0.00000   300.000   1.00000   10.2918   0.00120   94.3407   -0.5652       INF   10.3012   -0.0093   7.76050
119  1    104.714   0.00000   300.000   1.00000   10.1449   0.00120   103.620   1.09367       INF   10.1283   0.01656   13.7473
120  1    106.779   0.00000   300.000   1.00000   10.1292   0.00120   104.654   2.12467       INF   10.0975   0.03175   26.3624
121  1    113.157   0.22800   1735.00   69.4000   10.1491   0.00120   103.343   9.81329   43.0408   10.0054   0.14370   119.309
122  1    114.347   0.15890   1975.00   102.400   10.1696   0.00181   102.008   12.3394   77.6554   9.98874   0.18085   100.105
123  1    113.193   0.20610   1860.00   85.2000   10.1678   0.00241   102.125   11.0681   53.7024   10.0049   0.16288   67.6171
124  1    119.722   0.33830   1810.00   81.0000   10.0546   0.00181   109.711   10.0105   29.5905   9.91533   0.13924   77.0702
125  1    111.774   0.00000   300.000   1.00000   10.0214   0.00181   112.023   -0.2487       INF   10.0250   -0.0035   1.95735
126  1    122.802   1.02570   2326.00   1.00000   10.0865   0.00181   107.524   15.2779   14.8951   9.87458   0.21190   117.291
127  1    120.942   0.38600   2273.00   64.8000   10.1015   0.00120   106.506   14.4362   37.3996   9.89908   0.20246   168.099
128  1    121.408   0.60390   2445.00   83.8000   10.1112   0.00241   105.859   15.5498   25.7489   9.89290   0.21827   90.6116
129  1    121.240   0.80370   2430.00   92.8000   10.1052   0.00181   106.263   14.9777   18.6359   9.89512   0.21003   116.254
130  1    112.333   0.00000   300.000   1.00000   10.0082   0.00120   112.959   -0.6263       INF   10.0170   -0.0088   7.34717
131  1    125.846   0.10270   2386.00   97.8000   10.0377   0.00181   110.883   14.9633   145.699   9.83521   0.20249   112.083

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

EOSFIT-7.6>input

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


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

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.66(6)          :Reference pressure volume: units are cm^3/mol
      K0:  136(10)           :Bulk modulus: units are GPa
      Kp:  6.5(4)            :dK/dP: dimensionless
     Kpp: -0.0913            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>th

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

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

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

    Reference temperature ( 298.0K):300

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    13.665):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):420
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

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

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6646           :Reference pressure volume: units are cm^3/mol
      K0:  136.166           :Bulk modulus: units are GPa
      Kp:  6.46478           :dK/dP: dimensionless
     Kpp: -0.0913            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6646           :Reference pressure volume: units are cm^3/mol
      K0:  136.166           :Bulk modulus: units are GPa
      Kp:  6.46478           :dK/dP: dimensionless
     Kpp: -0.0913            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66456  [NOT REFINED]
 K0      0       136.16577  [NOT REFINED]
 Kp      0         6.46478  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.29215          1.18215          0.31951           3.70
 q       1         2.45267          2.15267          1.11073           1.94
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66456  [NOT REFINED]
 K0      0       136.16577  [NOT REFINED]
 Kp      0         6.46478  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.34397          0.05182          0.33499           0.15
 q       1         1.46208         -0.99058          0.57798          -1.71
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66456  [NOT REFINED]
 K0      0       136.16577  [NOT REFINED]
 Kp      0         6.46478  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.38428          0.04031          0.13258           0.30
 q       1         1.65036          0.18828          0.21976           0.86
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  4
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66456  [NOT REFINED]
 K0      0       136.16577  [NOT REFINED]
 Kp      0         6.46478  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.38610          0.00183          0.13271           0.01
 q       1         1.65473          0.00437          0.21687           0.02
     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  5
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66456  [NOT REFINED]
 K0      0       136.16577  [NOT REFINED]
 Kp      0         6.46478  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.38614          0.00004          0.13283           0.00
 q       1         1.65479          0.00006          0.21691           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66456  [NOT REFINED]
 K0      0       136.16577  [NOT REFINED]
 Kp      0         6.46478  [NOT REFINED]
 Kpp     0        -0.09128  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.38614          0.00004          0.13283           0.00
 q       1         1.65479          0.00006          0.21691           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.4141   0.28593   1.42965   12.8167   0.01827   30.3436   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.2124   0.18764   0.93818   12.7727   0.01170   9.71072   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.7272   0.27282   1.36409   12.7358   0.01670   27.7243   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   13.9179   0.38210   1.91048   12.6006   0.02180   36.1951   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.7626   0.23741   1.18706   12.5066   0.01286   21.3503   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2337   0.16625   0.83127   12.4325   0.00865   14.3555   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.5631   0.33694   1.68469   12.3562   0.01687   14.0039   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.3529   0.14708   0.73540   12.2781   0.00705   11.7013   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.7445   -0.0445   0.22240   12.2216   -0.0021   3.42694   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.9438   -0.1438   0.71900   12.1712   -0.0065   10.7733   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.6211   -0.3211   1.60543   12.1046   -0.0140   11.5889   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.4522   -0.7522   3.76104   12.0445   -0.0315   52.3527   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   29.2284   -1.1284   5.64221   11.9457   -0.0447   9.28512   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.3638   -0.9638   4.81913   11.8942   -0.0373   30.9311   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   32.0602   -1.2602   6.30089   11.8404   -0.0472   39.2008   1.0000000
 16  1    41.5691   0.00000   300.000   1.00000   11.4740   0.00120   41.4721   0.09704       INF   11.4710   0.00303   2.51557   1.0000000
 17  1    47.5541   0.17530   1759.00   47.1000   11.6041   0.00361   48.5093   -0.9552   5.44882   11.6371   -0.0331   9.15197   1.0000000
 18  1    41.7757   0.00000   300.000   1.00000   11.4818   0.00241   41.2219   0.55378       INF   11.4645   0.01729   7.17773   1.0000000
 19  1    52.4359   0.00000   2038.00   51.9700   11.5475   0.00241   52.3507   0.08525       INF   11.5446   0.00285   1.18217   1.0000000
 20  1    52.9170   0.00000   2117.00   80.2700   11.5956   0.00181   51.5431   1.37389       INF   11.5490   0.04659   25.7881   1.0000000
 21  1    46.2589   0.00000   300.000   1.00000   11.3704   0.00060   44.8811   1.37777       INF   11.3301   0.04029   66.9061   1.0000000
 22  1    52.2887   0.19390   1818.00   45.4000   11.4987   0.00361   52.1268   0.16195   0.83522   11.4934   0.00524   1.45112   1.0000000
 23  1    51.6519   0.19780   1485.00   65.4000   11.5198   0.00241   48.9038   2.74805   13.8931   11.4322   0.08759   36.3629   1.0000000
 24  1    53.3907   0.02980   1519.00   56.8000   11.4354   0.00120   51.8079   1.58276   53.1129   11.3867   0.04873   40.4613   1.0000000
 25  1    55.0794   0.08050   1632.00   167.600   11.4276   0.00181   52.9285   2.15089   26.7191   11.3619   0.06574   36.3904   1.0000000
 26  1    54.8298   0.20950   1752.00   134.400   11.4439   0.00181   53.3330   1.49676   7.14443   11.3974   0.04648   25.7263   1.0000000
 27  1    55.4639   0.21000   1922.00   99.9000   11.4017   0.00120   55.9971   -0.5332   2.53888   11.4182   -0.0165   13.6990   1.0000000
 28  1    55.6605   0.24590   2205.00   94.9000   11.4108   0.00181   57.8857   -2.2253   9.04941   11.4813   -0.0705   39.0303   1.0000000
 29  1    48.3045   0.00000   300.000   1.00000   11.2981   0.00181   47.3735   0.93104       INF   11.2718   0.02630   14.5550   1.0000000
 30  1    59.3007   1.79250   2503.00   117.300   11.4740   0.00120   58.1939   1.10677   0.61745   11.4386   0.03542   29.4101   1.0000000
 31  1    57.3881   0.00000   2338.00   141.400   11.4794   0.00181   56.7482   0.63995       INF   11.4588   0.02058   11.3899   1.0000000
 32  1    57.2591   0.00000   2012.00   106.200   11.3921   0.00361   57.0032   0.25594       INF   11.3842   0.00784   2.16876   1.0000000
 33  1    60.0280   0.61530   2575.00   137.400   11.4348   0.00241   59.9748   0.05322   0.08650   11.4332   0.00169   0.69956   1.0000000
 34  1    63.3999   0.29990   3188.00   198.400   11.4366   0.00181   64.6595   -1.2596   4.19992   11.4774   -0.0407   22.5443   1.0000000
 35  1    65.4429   2.61630   3399.00   220.600   11.4264   0.00241   66.6126   -1.1697   0.44709   11.4641   -0.0377   15.6481   1.0000000
 36  1    60.2883   0.22430   2486.00   117.200   11.3638   0.00181   61.5784   -1.2901   5.75162   11.4034   -0.0397   21.9536   1.0000000
 37  1    59.3395   0.36830   2375.00   116.100   11.3457   0.00120   61.3221   -1.9826   5.38303   11.4063   -0.0606   50.3209   1.0000000
 38  1    55.1595   0.23860   1892.00   115.100   11.3746   0.00181   56.6526   -1.4931   6.25783   11.4205   -0.0459   25.3938   1.0000000
 39  1    53.8825   0.06230   1578.00   102.100   11.3879   0.00181   53.8051   0.07736   1.24171   11.3855   0.00235   1.30120   1.0000000
 40  1    53.9376   0.07230   1450.00   132.200   11.3668   0.00241   53.5214   0.41616   5.75603   11.3543   0.01246   5.17089   1.0000000
 41  1    53.0883   0.05400   1324.00   323.000   11.3541   0.00361   52.9813   0.10705   1.98237   11.3510   0.00318   0.88049   1.0000000
 42  1    75.4026   0.00000   300.000   1.00000   10.6333   0.00000   75.4632   -0.0606       INF   10.6345   -0.0012       INF   1.0000000
 43  1    80.9436   0.05200   1441.00   63.3000   10.7513   0.00241   77.7933   3.15028   60.5822   10.6849   0.06643   27.5782   1.0000000
 44  1    85.6413   0.20700   2104.00   58.2000   10.6827   0.00422   85.9291   -0.2878   1.39043   10.6887   -0.0060   1.42389   1.0000000
 45  1    86.6887   0.35210   2347.00   89.0000   10.6905   0.00542   87.3479   -0.6592   1.87212   10.7044   -0.0139   2.55877   1.0000000
 46  1    87.6737   0.15740   2496.00   103.800   10.6851   0.00301   88.7074   -1.0337   6.56739   10.7068   -0.0218   7.22635   1.0000000
 47  1    84.2323   0.09710   1797.00   68.8000   10.6742   0.00301   84.0741   0.15816   1.62889   10.6710   0.00326   1.08382   1.0000000
 48  1    83.6214   0.06020   1696.00   96.2000   10.6670   0.00361   83.6822   -0.0608   1.00931   10.6683   -0.0012   0.34523   1.0000000
 49  1    81.9017   0.08840   1448.00   134.500   10.6893   0.00301   80.7826   1.11911   12.6596   10.6662   0.02309   7.66722   1.0000000
 50  1    84.3170   0.29980   1934.00   69.9000   10.6953   0.00301   84.0694   0.24757   0.82577   10.6901   0.00517   1.71854   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    84.8394   0.09740   2013.00   70.3000   10.6923   0.00422   84.7960   0.04339   0.44547   10.6914   0.00091   0.21492   1.0000000
 52  1    85.1048   0.10540   2084.00   66.4000   10.6983   0.00361   85.0325   0.07225   0.68549   10.6968   0.00152   0.41992   1.0000000
 53  1    85.3075   0.15820   2153.00   65.0000   10.7062   0.00361   85.1701   0.13738   0.86841   10.7033   0.00290   0.80131   1.0000000
 54  1    86.5451   0.28690   2409.00   76.8000   10.7176   0.00301   86.5231   0.02195   0.07651   10.7171   0.00047   0.15456   1.0000000
 55  1    86.5346   0.25650   2468.00   78.5000   10.7224   0.00482   86.7340   -0.1994   0.77734   10.7267   -0.0043   0.88465   1.0000000
 56  1    86.7337   0.33350   2596.00   95.6000   10.7869   0.00542   84.7214   2.01228   6.03381   10.7428   0.04405   8.12710   1.0000000
 57  1    86.4824   0.32540   2558.00   111.200   10.7453   0.00542   86.3365   0.14588   0.44831   10.7421   0.00316   0.58242   1.0000000
 58  1    87.1354   0.00000   300.000   1.00000   10.4093   0.00301   87.4466   -0.3112       INF   10.4148   -0.0055   1.82147   1.0000000
 59  1    97.5676   0.09650   2064.00   104.800   10.4707   0.00361   96.4431   1.12449   11.6527   10.4500   0.02069   5.72476   1.0000000
 60  1    96.4298   0.14490   1857.00   11.0000   10.4611   0.00241   95.4611   0.96875   6.68565   10.4434   0.01771   7.35153   1.0000000
 61  1    95.7742   0.05390   1766.00   87.0000   10.4370   0.00301   96.1218   -0.3476   6.44974   10.4433   -0.0063   2.09480   1.0000000
 62  1    94.7609   0.02230   1568.00   119.200   10.4352   0.00241   94.7888   -0.0279   1.25149   10.4357  -0.00050   0.20943   1.0000000
 63  1    100.112   0.13650   2345.00   66.3000   10.4400   0.00241   100.159   -0.0473   0.34676   10.4408  -0.00087   0.35948   1.0000000
 64  1    102.011   0.27910   2657.00   81.6000   10.4472   0.00301   102.034   -0.0231   0.08285   10.4476  -0.00042   0.14031   1.0000000
 65  1    99.3626   0.19860   2206.00   110.700   10.4520   0.00241   98.4895   0.87315   4.39651   10.4361   0.01593   6.61515   1.0000000
 66  1    98.7498   0.47720   2371.00   69.5000   10.4508   0.00241   99.7555   -1.0057   2.10744   10.4694   -0.0185   7.69953   1.0000000
 67  1    99.6320   0.17530   2555.00   62.2000   10.4550   0.00241   100.866   -1.2335   7.03676   10.4779   -0.0229   9.49257   1.0000000
 68  1    99.3403   0.16180   2426.00   56.3000   10.4587   0.00181   99.7300   -0.3897   2.40878   10.4659   -0.0072   3.98543   1.0000000
 69  1    102.488   0.40420   2746.00   106.700   10.4803   0.00301   100.896   1.59268   3.94033   10.4508   0.02956   9.81619   1.0000000
 70  1    103.554   0.25690   2889.00   141.600   10.4520   0.00241   103.462   0.09158   0.35646   10.4503   0.00169   0.70035   1.0000000
 71  1    104.479   0.28360   3028.00   130.200   10.4550   0.00301   104.312   0.16648   0.58703   10.4520   0.00308   1.02143   1.0000000
 72  1    104.881   0.35290   3054.00   114.200   10.4352   0.00241   105.582   -0.7012   1.98684   10.4480   -0.0129   5.34390   1.0000000
 73  1    105.519   0.38770   3227.00   98.9000   10.4761   0.00361   104.632   0.88625   2.28591   10.4596   0.01654   4.57638   1.0000000
 74  1    120.618   0.18290   1640.00   68.8000   10.0461   0.00241   119.342   1.27586   6.97570   10.0277   0.01847   7.66548   1.0000000
 75  1    120.258   0.16270   1564.00   131.600   10.0311   0.00241   119.846   0.41206   2.53266   10.0251   0.00593   2.46291   1.0000000
 76  1    122.869   0.39270   2044.00   69.8000   10.0395   0.00241   122.650   0.21921   0.55821   10.0363   0.00319   1.32232   1.0000000
 77  1    121.823   0.32560   1865.00   66.1000   10.0208   0.00181   122.678   -0.8554   2.62703   10.0332   -0.0123   6.82432   1.0000000
 78  1    120.746   0.07640   1702.00   76.3000   10.0239   0.00181   121.320   -0.5735   7.50667   10.0321   -0.0083   4.57295   1.0000000
 79  1    114.592   0.00000   300.000   1.00000   9.96845   0.00120   115.811   -1.2185       INF   9.98533   -0.0169   14.0118   1.0000000
 80  1    125.086   0.47160   2272.00   94.1000   10.0124   0.00181   126.139   -1.0531   2.23301   10.0276   -0.0152   8.39210   1.0000000
 81  1    126.297   0.58910   2590.00   85.5000   10.0118   0.00181   128.430   -2.1332   3.62104   10.0427   -0.0309   17.1051   1.0000000
 82  1    127.974   1.47550   2976.00   112.000   10.0467   0.00241   128.761   -0.7878   0.53395   10.0583   -0.0116   4.81854   1.0000000
 83  1    125.260   0.58340   2539.00   116.200   10.0431   0.00241   125.907   -0.6473   1.10957   10.0526   -0.0095   3.93686   1.0000000
 84  1    114.806   0.00000   300.000   1.00000   9.97869   0.00120   115.070   -0.2644       INF   9.98235   -0.0037   3.04529   1.0000000
 85  1    126.039   0.13940   1999.00   93.7000   9.98531   0.00181   126.120   -0.0816   0.58512   9.98646   -0.0012   0.63661   1.0000000
 86  1    127.570   0.24780   2240.00   83.8000   10.0016   0.00181   126.672   0.89771   3.62270   9.98883   0.01274   7.05236   1.0000000
 87  1    117.833   0.00000   300.000   1.00000   9.94617   0.00181   117.437   0.39606       INF   9.94078   0.00538   2.98036   1.0000000
 88  1    117.760   0.00000   300.000   1.00000   9.94376   0.00120   117.614   0.14600       INF   9.94177   0.00198   1.64775   1.0000000
 89  1    79.1540   0.00000   300.000   1.00000   10.5550   0.00241   79.4855   -0.3315       INF   10.5613   -0.0063   2.62642   1.0000000
 90  1    80.4887   0.00000   300.000   1.00000   10.5502   0.00181   79.7386   0.75009       INF   10.5360   0.01420   7.85947   1.0000000
 91  1    84.8381   0.00000   1495.00   0.00000   10.6773   0.00181   81.7093   3.12885       INF   10.6138   0.06343   35.1113   1.0000000
 92  1    95.4857   0.07130   1988.00   89.5000   10.4978   0.00181   94.4357   1.05004   14.7271   10.4782   0.01960   10.8493   1.0000000
 93  1    95.9014   0.18090   2034.00   69.8000   10.4960   0.00241   94.8671   1.03430   5.71753   10.4767   0.01930   8.01190   1.0000000
 94  1    93.6848   0.10920   1577.00   124.000   10.4767   0.00181   92.5802   1.10461   10.1155   10.4564   0.02030   11.2389   1.0000000
 95  1    93.3665   0.06760   1424.00   104.700   10.4580   0.00181   92.4887   0.87779   12.9851   10.4421   0.01597   8.83867   1.0000000
 96  1    94.9057   0.12590   1677.00   111.900   10.4737   0.00241   93.4682   1.43749   11.4177   10.4473   0.02636   10.9424   1.0000000
 97  1    94.7875   0.12640   1848.00   95.1000   10.4912   0.00181   93.7702   1.01727   8.04798   10.4723   0.01890   10.4619   1.0000000
 98  1    96.0576   0.25380   2117.00   83.3000   10.5050   0.00181   94.9919   1.06570   4.19896   10.4850   0.01999   11.0673   1.0000000
 99  1    96.6381   0.20250   2247.00   101.400   10.5044   0.00181   95.9723   0.66578   3.28780   10.4919   0.01253   6.93517   1.0000000
100  1    96.1836   0.19460   2254.00   80.6000   10.5171   0.00181   95.3559   0.82767   4.25317   10.5014   0.01567   8.67398   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    95.0985   0.16150   2315.00   73.2000   10.5255   0.00181   95.3595   -0.2610   1.61635   10.5305   -0.0050   2.76552   1.0000000
102  1    94.8731   0.29150   2421.00   65.9000   10.5321   0.00241   95.7889   -0.9158   3.14169   10.5498   -0.0177   7.33807   1.0000000
103  1    94.8386   0.23060   2522.00   72.3000   10.5490   0.00241   95.6547   -0.8161   3.53910   10.5649   -0.0159   6.60327   1.0000000
104  1    98.4495   0.29890   2812.00   141.400   10.5381   0.00241   98.3388   0.11070   0.37037   10.5360   0.00214   0.88801   1.0000000
105  1    85.9993   0.00000   300.000   1.00000   10.4623   0.00181   84.4779   1.52139       INF   10.4349   0.02735   15.1393   1.0000000
106  1    87.9374   0.00000   300.000   1.00000   10.3870   0.00361   88.7207   -0.7833       INF   10.4007   -0.0137   3.78272   1.0000000
107  1    90.7903   0.00000   300.000   1.00000   10.3388   0.00241   91.5295   -0.7393       INF   10.3514   -0.0126   5.21286   1.0000000
108  1    97.0205   0.11910   1570.00   112.400   10.3737   0.00241   98.2623   -1.2418   10.4265   10.3956   -0.0218   9.05510   1.0000000
109  1    98.0102   0.08420   1774.00   73.6000   10.3780   0.00301   99.4917   -1.4815   17.5945   10.4041   -0.0262   8.68802   1.0000000
110  1    86.6227   0.00000   1942.00   81.2000   10.4701   0.00241   95.5885   -8.9658       INF   10.6439   -0.1738   72.1356   1.0000000
111  1    95.3286   0.21520   2032.00   86.6000   10.4918   0.00241   95.0774   0.25118   1.16721   10.4871   0.00469   1.94903   1.0000000
112  1    99.2580   0.21240   1937.00   87.5000   10.4123   0.00301   98.7318   0.52616   2.47722   10.4029   0.00939   3.11782   1.0000000
113  1    96.5763   0.33470   2187.00   104.500   10.5002   0.00241   95.7581   0.81824   2.44469   10.4849   0.01534   6.36890   1.0000000
114  1    88.4561   0.00000   300.000   1.00000   10.3737   0.00241   89.4858   -1.0297       INF   10.3916   -0.0179   7.41131   1.0000000
115  1    99.9082   0.00000   2486.00   125.000   10.4069   0.00482   103.016   -3.1075       INF   10.4634   -0.0566   11.7423   1.0000000
116  1    100.135   0.00000   2262.00   107.000   10.4478   0.00301   99.1268   1.00835       INF   10.4295   0.01836   6.09628   1.0000000
117  1    99.7464   0.23310   2238.00   137.000   10.4382   0.00361   99.4805   0.26590   1.14071   10.4333   0.00483   1.33789   1.0000000
118  1    93.7755   0.00000   300.000   1.00000   10.2918   0.00120   94.3407   -0.5652       INF   10.3012   -0.0093   7.76050   1.0000000
119  1    104.714   0.00000   300.000   1.00000   10.1449   0.00120   103.620   1.09367       INF   10.1283   0.01656   13.7473   1.0000000
120  1    106.779   0.00000   300.000   1.00000   10.1292   0.00120   104.654   2.12467       INF   10.0975   0.03175   26.3624   1.0000000
121  1    113.157   0.22800   1735.00   69.4000   10.1491   0.00120   113.138   0.01855   0.08135   10.1488   0.00029   0.23754   1.0000000
122  1    114.347   0.15890   1975.00   102.400   10.1696   0.00181   113.528   0.81960   5.15793   10.1568   0.01276   7.06503   1.0000000
123  1    113.193   0.20610   1860.00   85.2000   10.1678   0.00241   112.824   0.36926   1.79163   10.1620   0.00575   2.38769   1.0000000
124  1    119.722   0.33830   1810.00   81.0000   10.0546   0.00181   119.964   -0.2417   0.71452   10.0581   -0.0035   1.95999   1.0000000
125  1    111.774   0.00000   300.000   1.00000   10.0214   0.00181   112.023   -0.2487       INF   10.0250   -0.0035   1.95735   1.0000000
126  1    122.802   1.02570   2326.00   1.00000   10.0865   0.00181   121.462   1.33970   1.30613   10.0666   0.01992   11.0262   1.0000000
127  1    120.942   0.38600   2273.00   64.8000   10.1015   0.00120   120.083   0.85915   2.22577   10.0886   0.01290   10.7131   1.0000000
128  1    121.408   0.60390   2445.00   83.8000   10.1112   0.00241   120.670   0.73875   1.22329   10.1000   0.01118   4.63919   1.0000000
129  1    121.240   0.80370   2430.00   92.8000   10.1052   0.00181   120.960   0.28003   0.34843   10.1009   0.00423   2.34164   1.0000000
130  1    112.333   0.00000   300.000   1.00000   10.0082   0.00120   112.959   -0.6263       INF   10.0170   -0.0088   7.34717   1.0000000
131  1    125.846   0.10270   2386.00   97.8000   10.0377   0.00181   125.195   0.65116   6.34042   10.0283   0.00945   5.23068   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-8.966


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      98.3
    q    :      98.3     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.01764   0.02833
    q    :   0.02833   0.04705

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/printed-unit-theta_fixed/stage2.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6646           :Reference pressure volume: units are cm^3/mol
      K0:  136.166           :Bulk modulus: units are GPa
      Kp:  6.46478           :dK/dP: dimensionless
     Kpp: -0.0913            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.39(13)          :Gruneisen parameter at Tref,Pref
       q:  1.7(2)            :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/printed-unit-theta_fixed/stage2.eos


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


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6646           :Reference pressure volume: units are cm^3/mol
      K0:  136.166           :Bulk modulus: units are GPa
      Kp:  6.46478           :dK/dP: dimensionless
     Kpp: -0.0913            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.39(13)          :Gruneisen parameter at Tref,Pref
       q:  1.7(2)            :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.60741         -0.05715          0.08337          -0.69
 K0      1       147.12331         10.95754         11.92642           0.92
 Kp      1         6.01886         -0.44592          0.42933          -1.04
 Kpp     0        -0.06786  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.22990         -0.15624          0.20309          -0.77
 q       1         1.51671         -0.13808          0.32129          -0.43
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.61164          0.00424          0.07631           0.06
 K0      1       146.80318         -0.32014         11.68030          -0.03
 Kp      1         6.05365          0.03479          0.37576           0.09
 Kpp     0        -0.06921  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.23584          0.00594          0.19675           0.03
 q       1         1.51438         -0.00234          0.34013          -0.01
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.61163         -0.00002          0.07425          -0.00
 K0      1       146.80554          0.00236         11.35049           0.00
 Kp      1         6.05360         -0.00005          0.36698          -0.00
 Kpp     0        -0.06921  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.23582         -0.00001          0.19079          -0.00
 q       1         1.51439          0.00001          0.32845           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.61163         -0.00002          0.07425          -0.00
 K0      1       146.80554          0.00236         11.35049           0.00
 Kp      1         6.05360         -0.00005          0.36698          -0.00
 Kpp     0        -0.06921  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.23582         -0.00001          0.19079          -0.00
 q       1         1.51439          0.00001          0.32845           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.2834   0.41658   2.08290   12.8092   0.02575   42.7591   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.1070   0.29300   1.46502   12.7667   0.01769   14.6864   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.6376   0.36236   1.81180   12.7310   0.02150   35.7026   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   13.8919   0.40814   2.04068   12.5997   0.02266   37.6251   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.7856   0.21444   1.07220   12.5081   0.01133   18.8117   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2931   0.10689   0.53446   12.4357   0.00543   9.02185   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.6533   0.24666   1.23329   12.3610   0.01209   10.0385   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.4821   0.01785   0.08927   12.2843   0.00084   1.39675   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.9019   -0.2019   1.00955   12.2287   -0.0092   15.2803   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   23.1241   -0.3241   1.62074   12.1791   -0.0144   23.8888   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.8315   -0.5315   2.65774   12.1134   -0.0228   18.8981   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.6929   -0.9929   4.96461   12.0540   -0.0411   68.1793   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   29.5104   -1.4104   7.05199   11.9562   -0.0553   11.4725   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.6611   -1.2611   6.30535   11.9052   -0.0482   40.0448   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   32.3787   -1.5787   7.89335   11.8518   -0.0586   48.6478   1.0000000
 16  1    41.5691   0.00000   300.000   1.00000   11.4740   0.00120   41.8769   -0.3078       INF   11.4836   -0.0096   7.95132   1.0000000
 17  1    47.5541   0.17530   1759.00   47.1000   11.6041   0.00361   48.5053   -0.9512   5.42623   11.6365   -0.0324   8.97882   1.0000000
 18  1    41.7757   0.00000   300.000   1.00000   11.4818   0.00241   41.6252   0.15051       INF   11.4771   0.00469   1.94507   1.0000000
 19  1    52.4359   0.00000   2038.00   51.9700   11.5475   0.00241   52.2950   0.14086       INF   11.5428   0.00463   1.92330   1.0000000
 20  1    52.9170   0.00000   2117.00   80.2700   11.5956   0.00181   51.4444   1.47263       INF   11.5465   0.04915   27.2044   1.0000000
 21  1    46.2589   0.00000   300.000   1.00000   11.3704   0.00060   45.3060   0.95290       INF   11.3426   0.02782   46.2035   1.0000000
 22  1    52.2887   0.19390   1818.00   45.4000   11.4987   0.00361   52.1500   0.13869   0.71525   11.4942   0.00443   1.22730   1.0000000
 23  1    51.6519   0.19780   1485.00   65.4000   11.5198   0.00241   49.0071   2.64479   13.3711   11.4363   0.08347   34.6514   1.0000000
 24  1    53.3907   0.02980   1519.00   56.8000   11.4354   0.00120   51.9319   1.45881   48.9533   11.3909   0.04452   36.9663   1.0000000
 25  1    55.0794   0.08050   1632.00   167.600   11.4276   0.00181   53.0263   2.05315   25.5049   11.3654   0.06219   34.4230   1.0000000
 26  1    54.8298   0.20950   1752.00   134.400   11.4439   0.00181   53.3943   1.43554   6.85222   11.3998   0.04412   24.4220   1.0000000
 27  1    55.4639   0.21000   1922.00   99.9000   11.4017   0.00120   56.0301   -0.5662   2.69599   11.4190   -0.0173   14.3879   1.0000000
 28  1    55.6605   0.24590   2205.00   94.9000   11.4108   0.00181   57.8432   -2.1827   8.87653   11.4790   -0.0682   37.7687   1.0000000
 29  1    48.3045   0.00000   300.000   1.00000   11.2981   0.00181   47.8095   0.49497       INF   11.2842   0.01397   7.73437   1.0000000
 30  1    59.3007   1.79250   2503.00   117.300   11.4740   0.00120   58.0472   1.25352   0.69931   11.4345   0.03951   32.8014   1.0000000
 31  1    57.3881   0.00000   2338.00   141.400   11.4794   0.00181   56.6424   0.74569       INF   11.4558   0.02363   13.0775   1.0000000
 32  1    57.2591   0.00000   2012.00   106.200   11.3921   0.00361   57.0169   0.24215       INF   11.3848   0.00733   2.02966   1.0000000
 33  1    60.0280   0.61530   2575.00   137.400   11.4348   0.00241   59.8270   0.20100   0.32666   11.4286   0.00626   2.60069   1.0000000
 34  1    63.3999   0.29990   3188.00   198.400   11.4366   0.00181   64.3520   -0.9521   3.17467   11.4668   -0.0302   16.7103   1.0000000
 35  1    65.4429   2.61630   3399.00   220.600   11.4264   0.00241   66.2558   -0.8129   0.31072   11.4521   -0.0257   10.6542   1.0000000
 36  1    60.2883   0.22430   2486.00   117.200   11.3638   0.00181   61.4836   -1.1953   5.32908   11.4000   -0.0363   20.0670   1.0000000
 37  1    59.3395   0.36830   2375.00   116.100   11.3457   0.00120   61.2622   -1.9227   5.22057   11.4037   -0.0580   48.1791   1.0000000
 38  1    55.1595   0.23860   1892.00   115.100   11.3746   0.00181   56.7029   -1.5434   6.46847   11.4215   -0.0469   25.9702   1.0000000
 39  1    53.8825   0.06230   1578.00   102.100   11.3879   0.00181   53.9297   -0.0472   0.75780   11.3893   -0.0014   0.78758   1.0000000
 40  1    53.9376   0.07230   1450.00   132.200   11.3668   0.00241   53.6844   0.25317   3.50166   11.3593   0.00752   3.12249   1.0000000
 41  1    53.0883   0.05400   1324.00   323.000   11.3541   0.00361   53.1790   -0.0907   1.67889   11.3568   -0.0027   0.74166   1.0000000
 42  1    75.4026   0.00000   300.000   1.00000   10.6333   0.00000   75.8610   -0.4584       INF   10.6425   -0.0092       INF   1.0000000
 43  1    80.9436   0.05200   1441.00   63.3000   10.7513   0.00241   78.0377   2.90589   55.8825   10.6898   0.06149   25.5259   1.0000000
 44  1    85.6413   0.20700   2104.00   58.2000   10.6827   0.00422   86.0500   -0.4087   1.97454   10.6912   -0.0085   2.02522   1.0000000
 45  1    86.6887   0.35210   2347.00   89.0000   10.6905   0.00542   87.4259   -0.7372   2.09367   10.7060   -0.0155   2.86335   1.0000000
 46  1    87.6737   0.15740   2496.00   103.800   10.6851   0.00301   88.7586   -1.0849   6.89258   10.7079   -0.0228   7.58741   1.0000000
 47  1    84.2323   0.09710   1797.00   68.8000   10.6742   0.00301   84.2484   -0.0161   0.16563   10.6746  -0.00033   0.11085   1.0000000
 48  1    83.6214   0.06020   1696.00   96.2000   10.6670   0.00361   83.8733   -0.2520   4.18527   10.6722   -0.0052   1.43845   1.0000000
 49  1    81.9017   0.08840   1448.00   134.500   10.6893   0.00301   81.0196   0.88210   9.97854   10.6710   0.01827   6.06682   1.0000000
 50  1    84.3170   0.29980   1934.00   69.9000   10.6953   0.00301   84.2212   0.09577   0.31945   10.6933   0.00200   0.66543   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    84.8394   0.09740   2013.00   70.3000   10.6923   0.00422   84.9336   -0.0942   0.96746   10.6943   -0.0020   0.46830   1.0000000
 52  1    85.1048   0.10540   2084.00   66.4000   10.6983   0.00361   85.1577   -0.0529   0.50214   10.6994   -0.0011   0.30854   1.0000000
 53  1    85.3075   0.15820   2153.00   65.0000   10.7062   0.00361   85.2833   0.02417   0.15278   10.7057   0.00051   0.14147   1.0000000
 54  1    86.5451   0.28690   2409.00   76.8000   10.7176   0.00301   86.5902   -0.0451   0.15729   10.7186  -0.00096   0.31957   1.0000000
 55  1    86.5346   0.25650   2468.00   78.5000   10.7224   0.00482   86.7902   -0.2556   0.99649   10.7279   -0.0055   1.13407   1.0000000
 56  1    86.7337   0.33350   2596.00   95.6000   10.7869   0.00542   84.7509   1.98275   5.94528   10.7435   0.04335   7.99901   1.0000000
 57  1    86.4824   0.32540   2558.00   111.200   10.7453   0.00542   86.3756   0.10683   0.32832   10.7430   0.00231   0.42599   1.0000000
 58  1    87.1354   0.00000   300.000   1.00000   10.4093   0.00301   87.7554   -0.6200       INF   10.4203   -0.0110   3.66638   1.0000000
 59  1    97.5676   0.09650   2064.00   104.800   10.4707   0.00361   96.5383   1.02934   10.6667   10.4517   0.01904   5.26868   1.0000000
 60  1    96.4298   0.14490   1857.00   11.0000   10.4611   0.00241   95.5855   0.84428   5.82661   10.4455   0.01553   6.44610   1.0000000
 61  1    95.7742   0.05390   1766.00   87.0000   10.4370   0.00301   96.2526   -0.4784   8.87586   10.4457   -0.0087   2.90118   1.0000000
 62  1    94.7609   0.02230   1568.00   119.200   10.4352   0.00241   94.9485   -0.1877   8.41491   10.4386   -0.0034   1.41733   1.0000000
 63  1    100.112   0.13650   2345.00   66.3000   10.4400   0.00241   100.203   -0.0916   0.67100   10.4417   -0.0017   0.69679   1.0000000
 64  1    102.011   0.27910   2657.00   81.6000   10.4472   0.00301   102.032   -0.0213   0.07638   10.4476  -0.00039   0.13081   1.0000000
 65  1    99.3626   0.19860   2206.00   110.700   10.4520   0.00241   98.5581   0.80452   4.05096   10.4373   0.01476   6.12858   1.0000000
 66  1    98.7498   0.47720   2371.00   69.5000   10.4508   0.00241   99.7983   -1.0485   2.19726   10.4703   -0.0194   8.06495   1.0000000
 67  1    99.6320   0.17530   2555.00   62.2000   10.4550   0.00241   100.881   -1.2492   7.12602   10.4783   -0.0232   9.65094   1.0000000
 68  1    99.3403   0.16180   2426.00   56.3000   10.4587   0.00181   99.7664   -0.4261   2.63360   10.4666   -0.0079   4.37605   1.0000000
 69  1    102.488   0.40420   2746.00   106.700   10.4803   0.00301   100.886   1.60179   3.96287   10.4505   0.02983   9.90582   1.0000000
 70  1    103.554   0.25690   2889.00   141.600   10.4520   0.00241   103.426   0.12792   0.49794   10.4497   0.00237   0.98224   1.0000000
 71  1    104.479   0.28360   3028.00   130.200   10.4550   0.00301   104.255   0.22386   0.78936   10.4509   0.00415   1.37774   1.0000000
 72  1    104.881   0.35290   3054.00   114.200   10.4352   0.00241   105.517   -0.6362   1.80288   10.4469   -0.0117   4.86367   1.0000000
 73  1    105.519   0.38770   3227.00   98.9000   10.4761   0.00361   104.547   0.97154   2.50591   10.4579   0.01817   5.02744   1.0000000
 74  1    120.618   0.18290   1640.00   68.8000   10.0461   0.00241   119.274   1.34369   7.34658   10.0265   0.01967   8.16669   1.0000000
 75  1    120.258   0.16270   1564.00   131.600   10.0311   0.00241   119.774   0.48429   2.97659   10.0240   0.00705   2.92850   1.0000000
 76  1    122.869   0.39270   2044.00   69.8000   10.0395   0.00241   122.533   0.33604   0.85573   10.0346   0.00493   2.04801   1.0000000
 77  1    121.823   0.32560   1865.00   66.1000   10.0208   0.00181   122.566   -0.7429   2.28155   10.0317   -0.0108   5.99345   1.0000000
 78  1    120.746   0.07640   1702.00   76.3000   10.0239   0.00181   121.227   -0.4809   6.29385   10.0309   -0.0070   3.87880   1.0000000
 79  1    114.592   0.00000   300.000   1.00000   9.96845   0.00120   115.781   -1.1892       INF   9.98516   -0.0167   13.8740   1.0000000
 80  1    125.086   0.47160   2272.00   94.1000   10.0124   0.00181   125.977   -0.8906   1.88849   10.0254   -0.0130   7.17324   1.0000000
 81  1    126.297   0.58910   2590.00   85.5000   10.0118   0.00181   128.233   -1.9362   3.28675   10.0401   -0.0283   15.6815   1.0000000
 82  1    127.974   1.47550   2976.00   112.000   10.0467   0.00241   128.547   -0.5733   0.38852   10.0553   -0.0085   3.53858   1.0000000
 83  1    125.260   0.58340   2539.00   116.200   10.0431   0.00241   125.739   -0.4789   0.82087   10.0502   -0.0071   2.94117   1.0000000
 84  1    114.806   0.00000   300.000   1.00000   9.97869   0.00120   115.052   -0.2457       INF   9.98215   -0.0035   2.87267   1.0000000
 85  1    126.039   0.13940   1999.00   93.7000   9.98531   0.00181   125.964   0.07461   0.53521   9.98425   0.00106   0.58858   1.0000000
 86  1    127.570   0.24780   2240.00   83.8000   10.0016   0.00181   126.504   1.06549   4.29980   9.98628   0.01529   8.46177   1.0000000
 87  1    117.833   0.00000   300.000   1.00000   9.94617   0.00181   117.384   0.44947       INF   9.93996   0.00620   3.43327   1.0000000
 88  1    117.760   0.00000   300.000   1.00000   9.94376   0.00120   117.558   0.20223       INF   9.94097   0.00279   2.31603   1.0000000
 89  1    79.1540   0.00000   300.000   1.00000   10.5550   0.00241   79.8575   -0.7035       INF   10.5686   -0.0135   5.62420   1.0000000
 90  1    80.4887   0.00000   300.000   1.00000   10.5502   0.00181   80.1089   0.37979       INF   10.5429   0.00726   4.01604   1.0000000
 91  1    84.8381   0.00000   1495.00   0.00000   10.6773   0.00181   81.9367   2.90141       INF   10.6182   0.05908   32.6990   1.0000000
 92  1    95.4857   0.07130   1988.00   89.5000   10.4978   0.00181   94.5494   0.93634   13.1324   10.4802   0.01757   9.72655   1.0000000
 93  1    95.9014   0.18090   2034.00   69.8000   10.4960   0.00241   94.9731   0.92834   5.13181   10.4786   0.01741   7.22722   1.0000000
 94  1    93.6848   0.10920   1577.00   124.000   10.4767   0.00181   92.7519   0.93294   8.54338   10.4595   0.01726   9.55447   1.0000000
 95  1    93.3665   0.06760   1424.00   104.700   10.4580   0.00181   92.6776   0.68889   10.1907   10.4454   0.01262   6.98585   1.0000000
 96  1    94.9057   0.12590   1677.00   111.900   10.4737   0.00241   93.6237   1.28200   10.1827   10.4500   0.02366   9.82078   1.0000000
 97  1    94.7875   0.12640   1848.00   95.1000   10.4912   0.00181   93.9042   0.88329   6.98808   10.4747   0.01651   9.13587   1.0000000
 98  1    96.0576   0.25380   2117.00   83.3000   10.5050   0.00181   95.0868   0.97079   3.82501   10.4867   0.01830   10.1288   1.0000000
 99  1    96.6381   0.20250   2247.00   101.400   10.5044   0.00181   96.0464   0.59165   2.92174   10.4932   0.01118   6.18823   1.0000000
100  1    96.1836   0.19460   2254.00   80.6000   10.5171   0.00181   95.4314   0.75220   3.86539   10.5028   0.01430   7.91596   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    95.0985   0.16150   2315.00   73.2000   10.5255   0.00181   95.4267   -0.3282   2.03230   10.5318   -0.0063   3.49081   1.0000000
102  1    94.8731   0.29150   2421.00   65.9000   10.5321   0.00241   95.8401   -0.9670   3.31744   10.5508   -0.0187   7.77198   1.0000000
103  1    94.8386   0.23060   2522.00   72.3000   10.5490   0.00241   95.6919   -0.8533   3.70022   10.5657   -0.0167   6.92118   1.0000000
104  1    98.4495   0.29890   2812.00   141.400   10.5381   0.00241   98.3272   0.12233   0.40927   10.5358   0.00237   0.98342   1.0000000
105  1    85.9993   0.00000   300.000   1.00000   10.4623   0.00181   84.8121   1.18715       INF   10.4407   0.02156   11.9331   1.0000000
106  1    87.9374   0.00000   300.000   1.00000   10.3870   0.00361   89.0180   -1.0806       INF   10.4060   -0.0191   5.27290   1.0000000
107  1    90.7903   0.00000   300.000   1.00000   10.3388   0.00241   91.7999   -1.0097       INF   10.3562   -0.0173   7.19911   1.0000000
108  1    97.0205   0.11910   1570.00   112.400   10.3737   0.00241   98.3987   -1.3782   11.5719   10.3981   -0.0244   10.1268   1.0000000
109  1    98.0102   0.08420   1774.00   73.6000   10.3780   0.00301   99.6007   -1.5905   18.8896   10.4062   -0.0283   9.39368   1.0000000
110  1    86.6227   0.00000   1942.00   81.2000   10.4701   0.00241   95.7022   -9.0795       INF   10.6468   -0.1767   73.3724   1.0000000
111  1    95.3286   0.21520   2032.00   86.6000   10.4918   0.00241   95.1828   0.14581   0.67757   10.4890   0.00274   1.13743   1.0000000
112  1    99.2580   0.21240   1937.00   87.5000   10.4123   0.00301   98.8293   0.42867   2.01823   10.4046   0.00770   2.55722   1.0000000
113  1    96.5763   0.33470   2187.00   104.500   10.5002   0.00241   95.8409   0.73543   2.19727   10.4864   0.01385   5.75010   1.0000000
114  1    88.4561   0.00000   300.000   1.00000   10.3737   0.00241   89.7759   -1.3198       INF   10.3969   -0.0231   9.60264   1.0000000
115  1    99.9082   0.00000   2486.00   125.000   10.4069   0.00482   103.030   -3.1217       INF   10.4640   -0.0571   11.8506   1.0000000
116  1    100.135   0.00000   2262.00   107.000   10.4478   0.00301   99.1858   0.94936       INF   10.4304   0.01737   5.77005   1.0000000
117  1    99.7464   0.23310   2238.00   137.000   10.4382   0.00361   99.5404   0.20596   0.88355   10.4344   0.00376   1.04149   1.0000000
118  1    93.7755   0.00000   300.000   1.00000   10.2918   0.00120   94.5826   -0.8071       INF   10.3053   -0.0135   11.2096   1.0000000
119  1    104.714   0.00000   300.000   1.00000   10.1449   0.00120   103.756   0.95816       INF   10.1302   0.01470   12.2017   1.0000000
120  1    106.779   0.00000   300.000   1.00000   10.1292   0.00120   104.777   2.00197       INF   10.0989   0.03032   25.1731   1.0000000
121  1    113.157   0.22800   1735.00   69.4000   10.1491   0.00120   113.135   0.02189   0.09600   10.1488   0.00034   0.28347   1.0000000
122  1    114.347   0.15890   1975.00   102.400   10.1696   0.00181   113.508   0.83923   5.28147   10.1564   0.01319   7.30257   1.0000000
123  1    113.193   0.20610   1860.00   85.2000   10.1678   0.00241   112.817   0.37591   1.82391   10.1619   0.00591   2.45420   1.0000000
124  1    119.722   0.33830   1810.00   81.0000   10.0546   0.00181   119.884   -0.1622   0.47937   10.0570   -0.0024   1.33024   1.0000000
125  1    111.774   0.00000   300.000   1.00000   10.0214   0.00181   112.047   -0.2735       INF   10.0254   -0.0039   2.18275   1.0000000
126  1    122.802   1.02570   2326.00   1.00000   10.0865   0.00181   121.348   1.45396   1.41753   10.0647   0.02183   12.0840   1.0000000
127  1    120.942   0.38600   2273.00   64.8000   10.1015   0.00120   119.985   0.95718   2.47975   10.0870   0.01452   12.0529   1.0000000
128  1    121.408   0.60390   2445.00   83.8000   10.1112   0.00241   120.558   0.85065   1.40860   10.0982   0.01299   5.39141   1.0000000
129  1    121.240   0.80370   2430.00   92.8000   10.1052   0.00181   120.846   0.39400   0.49023   10.0991   0.00601   3.32506   1.0000000
130  1    112.333   0.00000   300.000   1.00000   10.0082   0.00120   112.971   -0.6379       INF   10.0173   -0.0091   7.58947   1.0000000
131  1    125.846   0.10270   2386.00   97.8000   10.0377   0.00181   125.039   0.80679   7.85583   10.0259   0.01183   6.54719   1.0000000

  FITTING STATISTICS FOR 5 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-9.080


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0     q
    V0   :     100.0     -97.1      90.3      27.5       9.8
    K0   :     -97.1     100.0     -97.8     -42.3     -23.4
    Kp   :      90.3     -97.8     100.0      54.1      36.3
    Gamm0:      27.5     -42.3      54.1     100.0      95.4
    q    :       9.8     -23.4      36.3      95.4     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp        Gamm0     q
    V0   :   0.00551  -0.81831   0.02460   0.00389   0.00240
    K0   :  -0.81831 128.83371  -4.07500  -0.91611  -0.87088
    Kp   :   0.02460  -4.07500   0.13468   0.03790   0.04373
    Gamm0:   0.00389  -0.91611   0.03790   0.03640   0.05980
    q    :   0.00240  -0.87088   0.04373   0.05980   0.10788

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/printed-unit-theta_fixed/stage3.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.61(7)          :Reference pressure volume: units are cm^3/mol
      K0:  147(11)           :Bulk modulus: units are GPa
      Kp:  6.1(4)            :dK/dP: dimensionless
     Kpp: -0.0692            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.24(19)          :Gruneisen parameter at Tref,Pref
       q:  1.5(3)            :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>