***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 10:49                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/cold.dat



        The title on the file is: FeS audit cold unchanged observations
             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:  FeS audit cold unchanged observations

  THE  13 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        CM^3/MOL
  1  1    68.9000   0.40000   300.000   11.5490   0.00452
  2  1    84.8000   0.40000   300.000   11.0747   0.00452
  3  1    101.100   0.20000   300.000   10.7345   0.00452
  4  1    70.3000   0.10000   300.000   11.4752   0.00301
  5  1    39.0000   0.10000   300.000   12.4839   0.00452
  6  1    44.3000   0.10000   300.000   12.3062   0.00452
  7  1    112.300   0.50000   300.000   10.5297   0.00903
  8  1    130.600   0.50000   300.000   10.2753   0.00903
  9  1    148.500   0.60000   300.000   10.0103   0.00753
 10  1    170.500   0.60000   300.000   9.74232   0.00753
 11  1    185.500   0.60000   300.000   9.47283   0.00753
 12  1    198.200   0.60000   300.000   9.37948   0.00753
 13  1    214.500   0.60000   300.000   9.23043   0.00753

       Esds available for all 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):14.89877624024
          VALUE OF K0    (    10.000):148
          VALUE OF Kp    (     4.000):4.53
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8988           :Reference pressure volume: units as volume data
      K0:  148.000           :Bulk modulus: same units as pressure data
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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:  14.8988           :Reference pressure volume: units as volume data
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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:  14.8988           :Reference pressure volume: units are cm^3/mol
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/cold-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8988           :Reference pressure volume: units are cm^3/mol
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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/fes-eosfit7c-staged/unit/cold-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/cold-initial.eos


EOSFIT-7.6>list

           The title on the data file is:  FeS audit cold unchanged observations
           The calculated values are from:

  THE  13 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
              GPA                        CM^3/MOL               GPa                       cm^3/mol
  1  1    68.9000   0.40000   300.000   11.5490   0.00452   67.4257   1.47427   3.68567   11.5088   0.04021   8.90223
  2  1    84.8000   0.40000   300.000   11.0747   0.00452   86.4953   -1.6953   4.23815   11.1132   -0.0385   8.53061
  3  1    101.100   0.20000   300.000   10.7345   0.00452   102.741   -1.6413   8.20675   10.7667   -0.0322   7.12922
  4  1    70.3000   0.10000   300.000   11.4752   0.00301   70.1497   0.15033   1.50330   11.4712   0.00401   1.33055
  5  1    39.0000   0.10000   300.000   12.4839   0.00452   39.1538   -0.1538   1.53793   12.4901   -0.0062   1.36782
  6  1    44.3000   0.10000   300.000   12.3062   0.00452   43.7405   0.55955   5.59547   12.2854   0.02084   4.61338
  7  1    112.300   0.50000   300.000   10.5297   0.00903   113.735   -1.4347   2.86932   10.5554   -0.0257   2.84544
  8  1    130.600   0.50000   300.000   10.2753   0.00903   128.850   1.74959   3.49918   10.2476   0.02767   3.06355
  9  1    148.500   0.60000   300.000   10.0103   0.00753   146.532   1.96753   3.27922   9.98269   0.02761   3.66778
 10  1    170.500   0.60000   300.000   9.74232   0.00753   166.725   3.77460   6.29100   9.69571   0.04661   6.19193
 11  1    185.500   0.60000   300.000   9.47283   0.00753   189.735   -4.2348   7.05800   9.51993   -0.0471   6.25705
 12  1    198.200   0.60000   300.000   9.37948   0.00753   198.413   -0.2128   0.35469   9.38173   -0.0022   0.29785
 13  1    214.500   0.60000   300.000   9.23043   0.00753   213.101   1.39949   2.33248   9.21678   0.01366   1.81444

EOSFIT-7.6>fit
      13 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8988           :Reference pressure volume: units are cm^3/mol
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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        14.89415         -0.00462          0.42525          -0.01
 K0      1       148.58301          0.58301         34.53120           0.02
 Kp      1         4.52352         -0.00648          0.46211          -0.01
 Kpp     0        -0.03154  [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        14.89429          0.00014          0.42194           0.00
 K0      1       148.57274         -0.01026         34.40418          -0.00
 Kp      1         4.52367          0.00015          0.45847           0.00
 Kpp     0        -0.03155  [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        14.89429          0.00014          0.42194           0.00
 K0      1       148.57274         -0.01026         34.40418          -0.00
 Kp      1         4.52367          0.00015          0.45847           0.00
 Kpp     0        -0.03155  [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  13 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    68.9000   0.40000   300.000   11.5490   0.00452   67.5046   1.39540   3.48850   11.5109   0.03802   8.41807   1.0000000
  2  1    84.8000   0.40000   300.000   11.0747   0.00452   86.5989   -1.7989   4.49717   11.1156   -0.0409   9.04602   1.0000000
  3  1    101.100   0.20000   300.000   10.7345   0.00452   102.864   -1.7639   8.81927   10.7690   -0.0346   7.65645   1.0000000
  4  1    70.3000   0.10000   300.000   11.4752   0.00301   70.2323   0.06767   0.67673   11.4734   0.00180   0.59797   1.0000000
  5  1    39.0000   0.10000   300.000   12.4839   0.00452   39.1892   -0.1892   1.89194   12.4915   -0.0076   1.68053   1.0000000
  6  1    44.3000   0.10000   300.000   12.3062   0.00452   43.7836   0.51638   5.16384   12.2870   0.01921   4.25232   1.0000000
  7  1    112.300   0.50000   300.000   10.5297   0.00903   113.869   -1.5687   3.13742   10.5578   -0.0281   3.10958   1.0000000
  8  1    130.600   0.50000   300.000   10.2753   0.00903   128.999   1.60085   3.20169   10.2500   0.02531   2.80205   1.0000000
  9  1    148.500   0.60000   300.000   10.0103   0.00753   146.697   1.80347   3.00578   9.98501   0.02530   3.36068   1.0000000
 10  1    170.500   0.60000   300.000   9.74232   0.00753   166.905   3.59485   5.99141   9.69794   0.04438   5.89586   1.0000000
 11  1    185.500   0.60000   300.000   9.47283   0.00753   189.930   -4.4299   7.38317   9.52209   -0.0493   6.54450   1.0000000
 12  1    198.200   0.60000   300.000   9.37948   0.00753   198.613   -0.4132   0.68871   9.38383   -0.0043   0.57783   1.0000000
 13  1    214.500   0.60000   300.000   9.23043   0.00753   213.309   1.19115   1.98524   9.21881   0.01162   1.54421   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  13 DATA:
      MAXIMUM DELTA-PRESSURE=-4.430


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.2      95.5
    K0   :     -99.2     100.0     -98.5
    Kp   :      95.5     -98.5     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.17803 -14.39985   0.18480
    K0   : -14.399851183.64758 -15.52922
    Kp   :   0.18480 -15.52922   0.21020

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/cold-fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.9(4)           :Reference pressure volume: units are cm^3/mol
      K0:  149(34)           :Bulk modulus: units are GPa
      Kp:  4.5(5)            :dK/dP: dimensionless
     Kpp: -0.0315            :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/fes-eosfit7c-staged/unit/cold-fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/cold-fitted.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/fes-eosfit7c-staged/unit/all.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/all.dat



        The title on the file is: FeS audit combined unchanged observations
             The data in the file is for:T  ,P  ,V
               with esds in the file for:T  ,P  ,V

Only data available is for V: This will be selected

           The title on the data file is:  FeS audit combined unchanged observations
           The calculated values are from:

  THE 159 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    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   15.1420   14.4545   11.1738   12.9005   0.79102   262.981
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   14.2358   15.3814   11.1202   12.8995   0.85055   257.781
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   13.4832   16.1979   10.9980   12.8965   0.90319   249.031
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   12.0773   17.8277   11.2492   12.8860   1.00900   237.032
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   20.3980   12.7297   11.6572   12.7391   0.63632   391.345
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   19.9280   13.3032   11.2586   12.7346   0.66767   335.076
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   18.9334   14.4845   11.0065   12.7263   0.73347   141.298
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   18.9334   14.4845   11.0065   12.7263   0.73347   141.298
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   31.5198   10.1321   9.77998   12.3871   0.42425   154.592
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   30.9977   10.7716   9.29231   12.3826   0.45267   172.359
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   30.3524   11.3212   8.98509   12.3863   0.47883   198.787
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   29.1751   12.7540   9.37241   12.3765   0.54402   293.506
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   28.4388   13.3646   9.28611   12.3813   0.57443   167.419
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   28.0288   13.8888   9.21988   12.3769   0.59865   265.147
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   27.3251   14.8735   9.12706   12.3661   0.64382   172.342
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   26.6756   15.9800   8.94539   12.3487   0.69340   175.184
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   35.5235   9.64463   9.01704   12.2551   0.38009   89.6920
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   34.6228   10.3766   8.86585   12.2613   0.41250   101.592
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   34.1551   10.8358   8.67693   12.2616   0.43246   103.286
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   32.2237   12.6772   9.16516   12.2649   0.51462   218.804
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   31.7082   13.1508   8.60205   12.2664   0.53638   166.725
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   30.5018   14.4054   8.77951   12.2646   0.59353   201.736
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   29.2413   15.6977   9.01338   12.2635   0.65385   180.717
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   28.7104   16.2918   8.84271   12.2612   0.68150   173.676
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   27.8674   17.2004   9.00734   12.2588   0.72464   167.279
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   27.1906   18.0079   8.90775   12.2540   0.76261   146.709
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   25.4047   19.8345   9.34532   12.2525   0.85375   183.036
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   25.0969   20.2374   9.05720   12.2490   0.87299   177.149
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   46.2019   7.98241   7.70503   11.9453   0.27221   71.3637
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   45.8554   8.41864   7.78927   11.9424   0.28763   131.197
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   45.3075   8.98950   7.68071   11.9417   0.30829   154.352
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   44.6598   9.56866   7.52726   11.9439   0.32984   189.084
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   43.7833   10.3574   7.80395   11.9467   0.35951   175.306
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   42.9829   11.1859   7.77229   11.9458   0.39048   158.197
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   41.9316   12.2899   7.92281   11.9441   0.43222   129.921
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   41.1586   13.0616   8.01522   11.9442   0.46203   100.630
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   40.6789   13.5422   7.98101   11.9441   0.48076   100.156
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   39.8379   14.4051   8.11464   11.9434   0.51460   132.849
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   39.5504   14.6798   7.96776   11.9439   0.52561   130.522
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   38.9604   15.2754   7.90653   11.9437   0.54941   132.283
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   37.7679   16.5213   8.08285   11.9419   0.59954   138.305
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   36.6497   17.5746   8.23706   11.9440   0.64369   130.787
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   49.8784   8.11974   7.21370   11.8251   0.26332   85.2311
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   48.9856   9.07074   7.26357   11.8234   0.29585   87.1354
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   49.3321   8.75309   6.70838   11.8225   0.28476   88.4940
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   48.9473   9.17914   6.69033   11.8212   0.29933   107.632
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   48.5442   9.69212   6.48215   11.8178   0.31671   110.605
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   48.3462   9.96149   6.33038   11.8156   0.32581   114.118
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   47.7655   10.7748   6.52230   11.8085   0.35331   134.123
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   46.2509   12.4153   7.12869   11.8047   0.41111   161.809
<-------------------------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    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   45.8684   12.9318   7.06194   11.8006   0.42900   126.193
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   45.5460   13.2719   6.90956   11.8001   0.44124   156.300
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   45.2514   13.6828   6.88270   11.7965   0.45552   120.188
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   45.0764   14.0448   6.65254   11.7908   0.46760   116.567
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   44.4138   14.8753   6.79361   11.7858   0.49707   98.7446
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   44.0518   15.3320   6.72693   11.7829   0.51337   64.3947
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   54.5390   9.23186   8.20172   11.6537   0.28018   86.1388
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   54.2029   9.39949   8.03101   11.6586   0.28617   84.1362
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   53.9988   9.48500   7.52778   11.6620   0.28936   99.5735
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   53.9060   9.52933   7.18002   11.6634   0.29097   90.5621
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   53.7702   9.65613   6.86976   11.6636   0.29511   170.937
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   53.6065   9.86431   6.59732   11.6623   0.30172   157.763
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   53.3781   10.1007   6.51153   11.6621   0.30939   154.670
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   52.7095   10.7466   6.54958   11.6628   0.33066   141.448
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   52.0534   11.4044   6.63357   11.6627   0.35241   185.691
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   51.3915   12.0904   6.72588   11.6620   0.37519   188.052
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   50.7470   12.7052   6.73230   11.6629   0.39603   189.485
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   49.9419   13.6228   6.89134   11.6596   0.42664   154.751
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   49.2852   14.4811   6.85917   11.6539   0.45498   184.801
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   48.6116   15.2484   6.85875   11.6512   0.48101   101.144
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   47.8502   16.0672   6.91360   11.6495   0.50931   152.772
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   47.2637   16.9648   7.12807   11.6406   0.53893   135.735
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   46.1463   18.1181   7.30332   11.6396   0.57993   190.063
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   45.5366   18.5707   7.38573   11.6441   0.59754   153.586
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   75.7592   8.00015   6.34933   11.1395   0.19277   62.2243
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   75.4096   8.42502   6.29484   11.1378   0.20330   59.4313
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   73.8927   10.0283   7.07814   11.1358   0.24382   71.5713
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   73.7429   10.5050   6.77220   11.1283   0.25520   80.5707
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   73.2536   11.1456   6.88683   11.1248   0.27126   110.607
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   72.4374   12.0068   7.07615   11.1237   0.29342   98.3732
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   71.5346   12.9303   7.28386   11.1233   0.31749   124.833
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   70.4289   14.0346   7.52607   11.1233   0.34666   111.423
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   69.5372   14.9323   7.55376   11.1232   0.37062   106.676
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   68.5532   15.8186   7.53268   11.1254   0.39493   55.6555
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   68.9525   15.4001   7.06945   11.1258   0.38367   60.3475
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   68.8250   15.5125   6.80609   11.1262   0.38678   72.1068
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   67.4807   17.1925   7.15638   11.1185   0.43114   69.2028
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   67.1196   17.5031   7.05542   11.1196   0.43992   61.3136
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   80.1178   12.2908   8.34521   10.9474   0.27794   40.9682
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   80.2166   12.2020   7.19120   10.9472   0.27578   77.0804
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   80.6998   12.1270   6.70444   10.9385   0.27291   115.212
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   82.4972   10.3153   6.55521   10.9388   0.23011   129.192
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   83.2311   9.56596   6.54485   10.9391   0.21265   121.038
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   81.9437   11.1362   6.35339   10.9331   0.24879   123.722
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   81.5372   11.7279   6.36555   10.9292   0.26231   123.727
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   80.7076   12.7878   6.54311   10.9243   0.28689   89.4951
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   79.9043   13.7093   6.70708   10.9219   0.30863   121.422
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   78.9086   14.8181   6.83746   10.9195   0.33508   155.132
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   78.0191   15.9872   6.81350   10.9136   0.36267   144.414
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   76.1781   17.8301   7.28592   10.9135   0.40827   109.770
<-------------------------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    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   76.1806   18.0785   7.15812   10.9083   0.41348   94.9188
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   99.9227   8.34029   5.18933   10.6317   0.16070   50.7461
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   99.8409   8.71311   5.16915   10.6263   0.16774   59.2140
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   98.9349   10.1650   5.41843   10.6162   0.19601   93.0224
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   99.7544   9.59270   5.92727   10.6116   0.18414   95.9697
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   100.174   9.09167   6.08057   10.6131   0.17427   99.2198
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   100.732   8.47804   6.08006   10.6142   0.16216   90.1139
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   101.253   7.89342   6.15519   10.6153   0.15069   85.5049
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   101.651   7.40081   6.32332   10.6171   0.14110   72.4883
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   101.738   7.35918   6.28774   10.6163   0.14023   69.6149
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   100.267   9.23740   5.87023   10.6087   0.17682   88.5911
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   99.7967   9.81210   5.82113   10.6068   0.18812   99.0662
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   99.6939   10.0861   5.79128   10.6037   0.19333   103.974
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   99.0166   10.9442   5.76495   10.6003   0.21023   102.404
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   98.3076   11.7492   5.91006   10.5986   0.22629   94.9715
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   97.0641   13.1552   6.29796   10.5956   0.25457   98.7739
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   96.1624   14.1403   6.45793   10.5941   0.27461   91.3925
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   95.9064   14.6556   6.46189   10.5893   0.28464   77.1918
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   95.1378   15.6181   6.59328   10.5858   0.30412   55.4178
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   93.0202   17.6864   7.09729   10.5867   0.34771   76.3364
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   92.2431   18.6853   7.26941   10.5827   0.36829   74.5559
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   109.689   6.16553   3.60980   10.4946   0.11070   17.6666
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   110.690   5.61537   3.26627   10.4867   0.10024   15.5726
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   109.863   6.87753   3.60155   10.4792   0.12297   22.4722
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   108.589   8.81801   4.46075   10.4676   0.15807   37.3359
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   107.790   10.0421   4.70665   10.4602   0.18030   37.0369
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   104.924   13.5740   5.89764   10.4488   0.24594   37.7862
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   104.856   13.9911   5.85109   10.4428   0.25323   55.1228
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   109.043   9.50729   4.97868   10.4479   0.16937   17.6001
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   109.946   8.57832   4.77210   10.4483   0.15229   23.0234
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   110.239   8.25516   4.89746   10.4489   0.14640   17.1339
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   110.323   8.02681   5.10092   10.4513   0.14238   17.8724
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   110.988   7.38430   5.05220   10.4509   0.13062   13.5693
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   111.044   7.19661   5.81497   10.4532   0.12734   16.4077
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   121.128   7.62427   6.57718   10.2792   0.12485   34.8397
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   120.879   8.20164   6.12794   10.2740   0.13427   33.2779
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   120.623   8.71752   5.70220   10.2699   0.14272   38.1236
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   120.863   9.04481   5.40182   10.2609   0.14765   26.9354
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   121.034   9.17714   5.04238   10.2561   0.14955   35.8242
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   120.911   10.0597   4.97609   10.2441   0.16357   34.0349
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   119.731   11.9643   5.49225   10.2328   0.19489   40.4909
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   117.915   14.6808   6.11090   10.2188   0.24001   52.0719
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   142.391   6.11748   5.08096   9.98489   0.08702   20.3227
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   142.367   6.53925   4.57930   9.97935   0.09291   24.1848
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   142.170   7.17712   4.46561   9.97322   0.10190   26.6272
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   142.239   7.70898   4.28849   9.96490   0.10922   16.5683
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.5046   1.39540   3.48850   11.5109   0.03802   8.41807
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   86.5989   -1.7989   4.49717   11.1156   -0.0409   9.04602
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   102.864   -1.7639   8.81927   10.7690   -0.0346   7.65645
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   70.2323   0.06767   0.67673   11.4734   0.00180   0.59797
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.1892   -0.1892   1.89194   12.4915   -0.0076   1.68053
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   43.7836   0.51638   5.16384   12.2870   0.01921   4.25232
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   113.869   -1.5687   3.13742   10.5578   -0.0281   3.10958
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   128.999   1.60085   3.20169   10.2500   0.02531   2.80205
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   146.697   1.80347   3.00578   9.98501   0.02530   3.36068
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.905   3.59485   5.99141   9.69794   0.04438   5.89586
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.930   -4.4299   7.38317   9.52209   -0.0493   6.54450
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.613   -0.4132   0.68871   9.38383   -0.0043   0.57783
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.309   1.19115   1.98524   9.21881   0.01162   1.54421

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

EOSFIT-7.6>input

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


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

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.9(4)           :Reference pressure volume: units are cm^3/mol
      K0:  149(34)           :Bulk modulus: units are GPa
      Kp:  4.5(5)            :dK/dP: dimensionless
     Kpp: -0.0315            :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    (    14.894):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):417
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.42
    Gruneisen power law in V/V0:
                    VALUE OF q     (     0.000):1

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8943           :Reference pressure volume: units are cm^3/mol
      K0:  148.573           :Bulk modulus: units are GPa
      Kp:  4.52367           :dK/dP: dimensionless
     Kpp: -0.0315            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/thermal-initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8943           :Reference pressure volume: units are cm^3/mol
      K0:  148.573           :Bulk modulus: units are GPa
      Kp:  4.52367           :dK/dP: dimensionless
     Kpp: -0.0315            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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/fes-eosfit7c-staged/unit/thermal-initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/thermal-initial.eos


EOSFIT-7.6>list

           The title on the data file is:  FeS audit combined unchanged observations
           The calculated values are from:

  THE 159 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    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   24.1985   5.39791   4.17278   13.3658   0.32570   108.280
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   23.9419   5.67536   4.10307   13.4015   0.34863   105.660
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   23.8384   5.84261   3.96701   13.4351   0.36463   100.538
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   23.2472   6.65770   4.20097   13.4693   0.42575   100.017
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   27.9796   5.14816   4.71444   13.0977   0.27773   170.806
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   28.1550   5.07623   4.29606   13.1255   0.27676   138.897
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.1312   5.28672   4.01726   13.1660   0.29375   56.5883
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.1312   5.28672   4.01726   13.1660   0.29375   56.5883
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   38.6471   3.00470   2.90029   12.6774   0.13395   48.8101
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   39.0098   2.75957   2.38059   12.7108   0.12443   47.3781
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   39.0905   2.58307   2.05006   12.7471   0.11800   48.9875
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   38.6429   3.28622   2.41492   12.7681   0.15238   82.2096
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   38.4737   3.32964   2.31354   12.7993   0.15641   45.5868
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   38.5490   3.36856   2.23616   12.8162   0.15938   70.5907
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   38.7356   3.46298   2.12505   12.8441   0.16586   44.3985
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   39.2187   3.43689   1.92392   12.8754   0.16667   42.1087
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   42.8728   2.29527   2.14591   12.5390   0.09620   22.7007
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   42.6980   2.30139   1.96633   12.5759   0.09791   24.1137
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   42.7946   2.19629   1.75872   12.5998   0.09426   22.5130
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   41.8373   3.06367   2.21491   12.6446   0.13490   57.3575
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   42.3709   2.48811   1.62749   12.6917   0.11110   34.5324
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   41.9764   2.93077   1.78618   12.7250   0.13316   45.2601
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   41.4483   3.49078   2.00435   12.7559   0.16142   44.6140
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   41.6462   3.35596   1.82152   12.7858   0.15687   39.9779
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   41.2919   3.77583   1.97729   12.8048   0.17856   41.2202
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   41.4262   3.77227   1.86598   12.8359   0.18065   34.7529
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   40.3770   4.86218   2.29089   12.8679   0.23838   51.1063
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   40.8789   4.45537   1.99399   12.9014   0.22056   44.7564
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.2638   0.92057   0.88858   12.1845   0.03310   8.67676
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.2386   1.03541   0.95800   12.1927   0.03738   17.0522
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.3337   0.96328   0.82303   12.2149   0.03508   17.5621
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   53.4107   0.81777   0.64330   12.2437   0.03009   17.2519
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   52.9396   1.20107   0.90496   12.2616   0.04465   21.7732
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   52.9466   1.22219   0.84922   12.2903   0.04597   18.6258
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   52.7048   1.51665   0.97773   12.3185   0.05784   17.3847
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   52.4992   1.72104   1.05611   12.3399   0.06631   14.4415
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   52.5051   1.71592   1.01127   12.3583   0.06660   13.8745
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.2325   2.01051   1.13256   12.3792   0.07888   20.3628
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   52.4302   1.79999   0.97698   12.3984   0.07105   17.6435
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   52.4885   1.74734   0.90442   12.4234   0.06964   16.7685
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.1090   2.18019   1.06663   12.4532   0.08825   20.3593
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   51.6425   2.58178   1.21006   12.4817   0.10607   21.5514
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.5641   0.43401   0.38558   12.0736   0.01487   4.81269
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   57.5564   0.49990   0.40031   12.1019   0.01734   5.10622
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.3025   -0.2172   0.16650   12.1148   -0.0075   2.34133
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.4010   -0.2746   0.20014   12.1301   -0.0096   3.44463
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   58.8837   -0.6474   0.43298   12.1573   -0.0228   7.95398
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.2496   -0.9420   0.59861   12.1748   -0.0333   11.6651
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.2351   -0.6948   0.42055   12.1865   -0.0247   9.38539
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.3721   0.29414   0.16889   12.2052   0.01062   4.18002
<-------------------------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    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   58.6361   0.16412   0.08962   12.2236   0.00597   1.75525
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   58.9603   -0.1424   0.07413   12.2465   -0.0052   1.84550
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.1510   -0.2168   0.10908   12.2600   -0.0080   2.10410
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   59.8645   -0.7432   0.35203   12.2859   -0.0275   6.85779
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   59.7702   -0.4811   0.21973   12.3008   -0.0179   3.56562
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.0559   -0.6722   0.29491   12.3215   -0.0252   3.16720
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.2047   1.56623   1.39146   11.8838   0.05006   15.3893
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.1900   1.41241   1.20677   11.8994   0.04538   13.3427
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.6275   0.85627   0.67958   11.9236   0.02769   9.52802
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.0162   0.41908   0.31576   11.9407   0.01361   4.23511
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.4428   -0.0165   0.01176   11.9593  -0.00054   0.31266
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   63.9225   -0.4518   0.30214   11.9789   -0.0148   7.74518
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.0971   -0.6184   0.39864   11.9919   -0.0204   10.1788
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.0752   -0.6191   0.37734   12.0140   -0.0206   8.79974
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   63.9857   -0.5278   0.30701   12.0328   -0.0177   9.31707
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   63.8907   -0.4087   0.22738   12.0510   -0.0138   6.91909
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   63.8939   -0.4417   0.23406   12.0740   -0.0151   7.20260
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   63.7377   -0.1730   0.08752   12.0922   -0.0059   2.15817
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.0522   -0.2859   0.13542   12.1188   -0.0099   4.03473
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.1890   -0.3290   0.14799   12.1437   -0.0115   2.42703
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.1581   -0.2406   0.10353   12.1674   -0.0085   2.55796
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   63.9782   0.25024   0.10514   12.1707   0.00891   2.24435
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.5935   0.67085   0.27041   12.1953   0.02420   7.93161
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.2294   0.87794   0.34917   12.2097   0.03190   8.20038
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.2960   -0.5367   0.42592   11.3459   -0.0136   4.37841
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.5079   -0.6732   0.50302   11.3582   -0.0171   4.99593
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.5580   0.36303   0.25623   11.3703   0.00931   2.73395
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.3714   -0.1235   0.07958   11.3866   -0.0032   1.00445
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.3660   0.03323   0.02053   11.3952   0.00086   0.35076
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.1159   0.32832   0.19350   11.4086   0.00856   2.86990
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.7800   0.68493   0.38583   11.4228   0.01800   7.07622
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.3229   1.14055   0.61162   11.4397   0.03026   9.72543
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.2405   1.22894   0.62168   11.4609   0.03291   9.47298
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.1474   1.22441   0.58305   11.4872   0.03315   4.67213
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.1092   0.24341   0.11174   11.5029   0.00660   1.03756
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.7081   -0.3706   0.16262   11.5231   -0.0101   1.88195
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.2577   0.41558   0.17299   11.5382   0.01144   1.83660
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.4632   0.15950   0.06429   11.5551   0.00442   0.61554
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.1579   2.25070   1.52818   11.1717   0.05362   7.90392
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.8615   0.55714   0.32835   11.2096   0.01338   3.73837
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.1464   -0.3196   0.17671   11.2191   -0.0077   3.23810
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.2493   -0.4368   0.27756   11.1792   -0.0103   5.78255
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.1783   -0.3812   0.26082   11.1607   -0.0089   5.07807
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   93.9830   -0.9031   0.51524   11.2034   -0.0215   10.6753
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.2215   -0.9564   0.51911   11.2144   -0.0228   10.7701
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.2001   -0.7047   0.36056   11.2282   -0.0169   5.28498
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.0444   -0.4309   0.21081   11.2409   -0.0104   4.10357
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   93.9394   -0.2127   0.09813   11.2597   -0.0052   2.40500
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.3438   -0.3376   0.14386   11.2846   -0.0083   3.31598
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.2373   0.77090   0.31501   11.3025   0.01927   5.18203
<-------------------------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    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   93.8047   0.45450   0.17996   11.3104   0.01138   2.61267
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.845   -2.5818   1.60638   10.8447   -0.0523   16.5181
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.325   -2.7707   1.64373   10.8503   -0.0562   19.8480
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.788   -2.6876   1.43265   10.8672   -0.0550   26.0810
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.757   -1.4102   0.87136   10.8242   -0.0285   14.8347
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.294   -1.0283   0.68774   10.8081   -0.0206   11.7552
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   110.130   -0.9199   0.65969   10.7947   -0.0184   10.2097
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.850   -0.7040   0.54899   10.7800   -0.0140   7.93276
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.450   -0.3985   0.34046   10.7661   -0.0079   4.04648
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.537   -0.4398   0.37577   10.7652   -0.0087   4.31312
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.947   -1.4429   0.91693   10.8146   -0.0290   14.5301
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.281   -1.6719   0.99185   10.8287   -0.0338   17.7843
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.580   -1.7996   1.03328   10.8334   -0.0364   19.5811
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.030   -2.0689   1.08980   10.8527   -0.0422   20.5352
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.967   -1.9100   0.96078   10.8640   -0.0391   16.4261
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   111.453   -1.2334   0.59049   10.8757   -0.0255   9.88535
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.279   -0.9767   0.44608   10.8890   -0.0203   6.76063
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.588   -1.0264   0.45256   10.8954   -0.0214   5.80412
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.548   -0.7924   0.33452   10.9065   -0.0166   3.02847
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.327   0.37983   0.15242   10.9263   0.00808   1.77296
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.118   0.81065   0.31538   10.9336   0.01733   3.50767
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.295   -5.4400   3.18503   10.7081   -0.1027   16.3962
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.372   -6.0665   3.52869   10.7009   -0.1139   17.6986
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.913   -6.1723   3.23226   10.7189   -0.1168   21.3383
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.126   -4.7191   2.38724   10.7153   -0.0897   21.1803
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.457   -4.6243   2.16736   10.7290   -0.0884   18.1639
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.810   -2.3118   1.00445   10.7396   -0.0448   6.88868
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.386   -2.5396   1.06204   10.7454   -0.0493   10.7386
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.096   -3.5458   1.85683   10.6841   -0.0668   6.94128
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.192   -3.6681   2.04057   10.6692   -0.0686   10.3753
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.682   -3.1879   1.89126   10.6546   -0.0594   6.94928
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.965   -2.6147   1.66158   10.6422   -0.0486   6.09445
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.827   -2.4546   1.67938   10.6269   -0.0453   4.70615
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.286   -1.0463   0.84544   10.5997   -0.0192   2.47247
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.779   -0.0270   0.02331   10.4045  -0.00046   0.12774
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.804   -0.7232   0.54034   10.4205   -0.0123   3.04265
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.906   -1.5655   1.02402   10.4393   -0.0267   7.13583
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.185   -2.2779   1.36042   10.4474   -0.0389   7.09790
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   133.398   -3.1872   1.75121   10.4602   -0.0546   13.0698
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.722   -3.7506   1.85528   10.4721   -0.0644   13.4021
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.672   -2.9763   1.36630   10.4791   -0.0514   10.6833
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.473   -1.8772   0.78136   10.4916   -0.0327   7.10502
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.289   -1.7806   1.47890   10.0980   -0.0261   6.08873
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.855   -2.9490   2.06510   10.1156   -0.0434   11.2876
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   152.936   -3.5889   2.23301   10.1281   -0.0530   13.8398
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.365   -4.4174   2.45736   10.1395   -0.0653   9.91354
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.5046   1.39540   3.48850   11.5109   0.03802   8.41807
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   86.5989   -1.7989   4.49717   11.1156   -0.0409   9.04602
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   102.864   -1.7639   8.81927   10.7690   -0.0346   7.65645
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   70.2323   0.06767   0.67673   11.4734   0.00180   0.59797
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.1892   -0.1892   1.89194   12.4915   -0.0076   1.68053
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   43.7836   0.51638   5.16384   12.2870   0.01921   4.25232
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   113.869   -1.5687   3.13742   10.5578   -0.0281   3.10958
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   128.999   1.60085   3.20169   10.2500   0.02531   2.80205
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   146.697   1.80347   3.00578   9.98501   0.02530   3.36068
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.905   3.59485   5.99141   9.69794   0.04438   5.89586
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.930   -4.4299   7.38317   9.52209   -0.0493   6.54450
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.613   -0.4132   0.68871   9.38383   -0.0043   0.57783
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.309   1.19115   1.98524   9.21881   0.01162   1.54421

EOSFIT-7.6>fit
     159 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8943           :Reference pressure volume: units are cm^3/mol
      K0:  148.573           :Bulk modulus: units are GPa
      Kp:  4.52367           :dK/dP: dimensionless
     Kpp: -0.0315            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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)?n

 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        14.89429  [NOT REFINED]
 K0      0       148.57274  [NOT REFINED]
 Kp      0         4.52367  [NOT REFINED]
 Kpp     0        -0.03155  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.44726          0.02726          0.04153           0.66
 q       0         1.00000  [NOT REFINED]
     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        14.89429  [NOT REFINED]
 K0      0       148.57274  [NOT REFINED]
 Kp      0         4.52367  [NOT REFINED]
 Kpp     0        -0.03155  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.44764          0.00039          0.04153           0.01
 q       0         1.00000  [NOT REFINED]
     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        14.89429  [NOT REFINED]
 K0      0       148.57274  [NOT REFINED]
 Kp      0         4.52367  [NOT REFINED]
 Kpp     0        -0.03155  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.44764          0.00039          0.04153           0.01
 q       0         1.00000  [NOT REFINED]
     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 159 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    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   24.3008   5.29562   4.09370   13.3716   0.31993   106.363   1.0000000
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   24.0517   5.56559   4.02370   13.4077   0.34235   103.759   1.0000000
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   23.9557   5.72537   3.88741   13.4419   0.35784   98.6656   1.0000000
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   23.3739   6.53106   4.12106   13.4767   0.41833   98.2718   1.0000000
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   28.0646   5.06310   4.63654   13.1021   0.27341   168.149   1.0000000
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   28.2474   4.98378   4.21782   13.1302   0.27201   136.513   1.0000000
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.2348   5.18313   3.93855   13.1714   0.28834   55.5462   1.0000000
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   28.2348   5.18313   3.93855   13.1714   0.28834   55.5462   1.0000000
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   38.7261   2.92574   2.82407   12.6808   0.13054   47.5667   1.0000000
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   39.0988   2.67053   2.30377   12.7147   0.12053   45.8922   1.0000000
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   39.1879   2.48573   1.97280   12.7514   0.11367   47.1888   1.0000000
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   38.7486   3.18047   2.33721   12.7728   0.14763   79.6503   1.0000000
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   38.5860   3.21738   2.23554   12.8044   0.15131   44.1003   1.0000000
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   38.6669   3.25074   2.15795   12.8216   0.15399   68.2042   1.0000000
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   38.8636   3.33496   2.04649   12.8500   0.15994   42.8140   1.0000000
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   39.3597   3.29592   1.84501   12.8820   0.16006   40.4399   1.0000000
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   42.9540   2.21414   2.07006   12.5423   0.09287   21.9156   1.0000000
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   42.7874   2.21195   1.88991   12.5796   0.09419   23.1970   1.0000000
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   42.8905   2.10041   1.68195   12.6038   0.09023   21.5500   1.0000000
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   41.9444   2.95655   2.13747   12.6492   0.13032   55.4104   1.0000000
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   42.4900   2.36902   1.54959   12.6969   0.10590   32.9186   1.0000000
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   42.1049   2.80233   1.70790   12.7307   0.12749   43.3317   1.0000000
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   41.5852   3.35388   1.92575   12.7620   0.15530   42.9226   1.0000000
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   41.7915   3.21071   1.74268   12.7924   0.15030   38.3036   1.0000000
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   41.4428   3.62493   1.89827   12.8117   0.17169   39.6329   1.0000000
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   41.5864   3.61206   1.78673   12.8433   0.17326   33.3308   1.0000000
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   40.5458   4.69340   2.21136   12.8757   0.23050   49.4170   1.0000000
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   41.0570   4.27732   1.91431   12.9099   0.21213   43.0464   1.0000000
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.3407   0.84364   0.81432   12.1872   0.03035   7.95747   1.0000000
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.3192   0.95482   0.88344   12.1956   0.03450   15.7350   1.0000000
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.4216   0.87537   0.74792   12.2181   0.03190   15.9721   1.0000000
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   53.5068   0.72160   0.56765   12.2472   0.02658   15.2367   1.0000000
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.0405   1.10022   0.82898   12.2653   0.04094   19.9619   1.0000000
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.0566   1.11211   0.77273   12.2944   0.04188   16.9652   1.0000000
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   52.8242   1.39729   0.90078   12.3230   0.05334   16.0336   1.0000000
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   52.6251   1.59515   0.97886   12.3447   0.06152   13.3999   1.0000000
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   52.6366   1.58447   0.93380   12.3633   0.06157   12.8262   1.0000000
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.3705   1.87251   1.05482   12.3845   0.07355   18.9878   1.0000000
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   52.5738   1.65644   0.89907   12.4040   0.06547   16.2577   1.0000000
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   52.6395   1.59636   0.82627   12.4294   0.06371   15.3401   1.0000000
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.2694   2.01983   0.98818   12.4596   0.08188   18.8888   1.0000000
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   51.8104   2.41389   1.13137   12.4884   0.09932   20.1805   1.0000000
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.6477   0.35037   0.31127   12.0764   0.01201   3.88849   1.0000000
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   57.6501   0.40618   0.32525   12.1051   0.01410   4.15205   1.0000000
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.4007   -0.3155   0.24177   12.1182   -0.0110   3.40323   1.0000000
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.5048   -0.3783   0.27574   12.1337   -0.0132   4.74944   1.0000000
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   58.9975   -0.7612   0.50909   12.1613   -0.0268   9.36147   1.0000000
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.3699   -1.0622   0.67500   12.1790   -0.0376   13.1666   1.0000000
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.3618   -0.8215   0.49725   12.1911   -0.0293   11.1090   1.0000000
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.5064   0.15989   0.09181   12.2100   0.00578   2.27506   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    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   58.7777   0.02248   0.01228   12.2288   0.00082   0.24069   1.0000000
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.1093   -0.2914   0.15171   12.2520   -0.0107   3.78254   1.0000000
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.3056   -0.3714   0.18683   12.2657   -0.0137   3.60908   1.0000000
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.0291   -0.9079   0.43004   12.2921   -0.0337   8.38954   1.0000000
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   59.9414   -0.6524   0.29794   12.3072   -0.0244   4.84213   1.0000000
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.2346   -0.8508   0.37329   12.3283   -0.0320   4.01510   1.0000000
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.2877   1.48324   1.31773   11.8865   0.04743   14.5836   1.0000000
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.2766   1.32576   1.13274   11.9021   0.04263   12.5329   1.0000000
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.7214   0.76236   0.60505   11.9267   0.02467   8.48967   1.0000000
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.1156   0.31971   0.24089   11.9440   0.01039   3.23332   1.0000000
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.5486   -0.1223   0.08699   11.9627   -0.0040   2.31287   1.0000000
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.0356   -0.5648   0.37774   11.9826   -0.0185   9.69194   1.0000000
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.2148   -0.7360   0.47447   11.9958   -0.0243   12.1259   1.0000000
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.2003   -0.7442   0.45354   12.0182   -0.0247   10.5866   1.0000000
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.1172   -0.6593   0.38352   12.0372   -0.0221   11.6507   1.0000000
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.0287   -0.5468   0.30416   12.0557   -0.0185   9.26608   1.0000000
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.0394   -0.5872   0.31113   12.0789   -0.0200   9.58537   1.0000000
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   63.8906   -0.3259   0.16487   12.0975   -0.0112   4.07144   1.0000000
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.2162   -0.4499   0.21311   12.1245   -0.0157   6.35772   1.0000000
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.3623   -0.5023   0.22594   12.1498   -0.0176   3.71084   1.0000000
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.3398   -0.4223   0.18171   12.1738   -0.0150   4.49574   1.0000000
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.1646   0.06384   0.02682   12.1773   0.00228   0.57358   1.0000000
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.7884   0.47599   0.19187   12.2024   0.01720   5.63655   1.0000000
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.4271   0.68023   0.27053   12.2169   0.02476   6.36391   1.0000000
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.3868   -0.6275   0.49800   11.3482   -0.0159   5.12246   1.0000000
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.6050   -0.7704   0.57562   11.3607   -0.0196   5.72107   1.0000000
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.6617   0.25933   0.18304   11.3730   0.00666   1.95430   1.0000000
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.4859   -0.2380   0.15346   11.3896   -0.0061   1.93784   1.0000000
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.4861   -0.0869   0.05368   11.3983   -0.0022   0.91695   1.0000000
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.2425   0.20174   0.11889   11.4119   0.00526   1.76491   1.0000000
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.9131   0.55183   0.31086   11.4262   0.01451   5.70605   1.0000000
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.4635   0.99998   0.53624   11.4434   0.02656   8.53520   1.0000000
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.3904   1.07911   0.54589   11.4648   0.02893   8.32612   1.0000000
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.3074   1.06438   0.50685   11.4915   0.02885   4.06587   1.0000000
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.2756   0.07703   0.03536   11.5074   0.00209   0.32850   1.0000000
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.8828   -0.5453   0.23925   11.5278   -0.0149   2.77216   1.0000000
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.4426   0.23063   0.09600   11.5433   0.00636   1.02056   1.0000000
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.6546   -0.0319   0.01287   11.5604  -0.00089   0.12335   1.0000000
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.2652   2.14338   1.45531   11.1742   0.05110   7.53211   1.0000000
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.9869   0.43172   0.25443   11.2126   0.01037   2.89927   1.0000000
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.2809   -0.4541   0.25104   11.2223   -0.0109   4.60372   1.0000000
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.3644   -0.5519   0.35072   11.1819   -0.0130   7.31118   1.0000000
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.2842   -0.4872   0.33333   11.1632   -0.0114   6.49537   1.0000000
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   94.1127   -1.0328   0.58924   11.2065   -0.0246   12.2195   1.0000000
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.3586   -1.0935   0.59349   11.2177   -0.0261   12.3234   1.0000000
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.3464   -0.8510   0.43540   11.2317   -0.0205   6.38779   1.0000000
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.1982   -0.5846   0.28601   11.2446   -0.0142   5.57323   1.0000000
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   94.1033   -0.3766   0.17376   11.2638   -0.0092   4.26339   1.0000000
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.5225   -0.5162   0.22001   11.2890   -0.0128   5.07726   1.0000000
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.4245   0.58369   0.23851   11.3072   0.01461   3.92819   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    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   93.9983   0.26086   0.10329   11.3152   0.00654   1.50162   1.0000000
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.960   -2.6971   1.67814   10.8471   -0.0547   17.2674   1.0000000
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.446   -2.8923   1.71591   10.8528   -0.0587   20.7334   1.0000000
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.925   -2.8248   1.50577   10.8700   -0.0578   27.4334   1.0000000
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.874   -1.5265   0.94319   10.8266   -0.0308   16.0688   1.0000000
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.401   -1.1346   0.75883   10.8102   -0.0228   12.9785   1.0000000
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   110.228   -1.0180   0.73007   10.7967   -0.0203   11.3046   1.0000000
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.939   -0.7932   0.61850   10.7818   -0.0158   8.94364   1.0000000
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.530   -0.4787   0.40898   10.7677   -0.0095   4.86273   1.0000000
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.617   -0.5200   0.44427   10.7668   -0.0103   5.10188   1.0000000
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   111.060   -1.5555   0.98847   10.8168   -0.0313   15.6725   1.0000000
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.402   -1.7935   1.06403   10.8312   -0.0363   19.0926   1.0000000
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.706   -1.9258   1.10574   10.8360   -0.0390   20.9690   1.0000000
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.169   -2.2079   1.16301   10.8556   -0.0450   21.9320   1.0000000
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   112.113   -2.0564   1.03441   10.8670   -0.0422   17.6989   1.0000000
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   111.607   -1.3882   0.66457   10.8789   -0.0287   11.1342   1.0000000
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.442   -1.1398   0.52056   10.8924   -0.0237   7.89688   1.0000000
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.758   -1.1959   0.52730   10.8989   -0.0250   6.76906   1.0000000
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.726   -0.9702   0.40959   10.9103   -0.0204   3.71178   1.0000000
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.515   0.19159   0.07688   10.9303   0.00408   0.89527   1.0000000
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.312   0.61589   0.23961   10.9378   0.01318   2.66806   1.0000000
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.417   -5.5621   3.25650   10.7104   -0.1051   16.7753   1.0000000
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.495   -6.1894   3.60014   10.7033   -0.1163   18.0693   1.0000000
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   123.051   -6.3107   3.30470   10.7216   -0.1195   21.8324   1.0000000
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.270   -4.8631   2.46006   10.7181   -0.0925   21.8430   1.0000000
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.613   -4.7811   2.24084   10.7320   -0.0915   18.7947   1.0000000
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.981   -2.4827   1.07869   10.7429   -0.0482   7.40445   1.0000000
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.565   -2.7178   1.13656   10.7489   -0.0528   11.5021   1.0000000
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.235   -3.6842   1.92933   10.6867   -0.0695   7.21727   1.0000000
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.322   -3.7974   2.11248   10.6717   -0.0711   10.7483   1.0000000
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.802   -3.3081   1.96256   10.6569   -0.0617   7.21604   1.0000000
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   121.076   -2.7258   1.73224   10.6443   -0.0506   6.35734   1.0000000
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.929   -2.5567   1.74924   10.6288   -0.0472   4.90468   1.0000000
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.371   -1.1306   0.91354   10.6013   -0.0207   2.67301   1.0000000
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.856   -0.1039   0.08959   10.4058   -0.0018   0.48994   1.0000000
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.895   -0.8142   0.60832   10.4221   -0.0138   3.42744   1.0000000
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   131.012   -1.6717   1.09348   10.4411   -0.0285   7.62366   1.0000000
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.303   -2.3957   1.43078   10.4495   -0.0409   7.46917   1.0000000
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   133.527   -3.3167   1.82237   10.4625   -0.0568   13.6094   1.0000000
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.867   -3.8965   1.92741   10.4747   -0.0670   13.9331   1.0000000
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.831   -3.1350   1.43914   10.4819   -0.0542   11.2614   1.0000000
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.650   -2.0543   0.85511   10.4947   -0.0359   7.78119   1.0000000
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.367   -1.8583   1.54347   10.0991   -0.0272   6.35665   1.0000000
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.950   -3.0443   2.13186   10.1171   -0.0448   11.6580   1.0000000
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   153.046   -3.6985   2.30120   10.1297   -0.0546   14.2694   1.0000000
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.490   -4.5422   2.52680   10.1413   -0.0672   10.1996   1.0000000
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.5046   1.39540   3.48850   11.5109   0.03802   8.41807   1.0000000
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   86.5989   -1.7989   4.49717   11.1156   -0.0409   9.04602   1.0000000
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   102.864   -1.7639   8.81927   10.7690   -0.0346   7.65645   1.0000000
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   70.2323   0.06767   0.67673   11.4734   0.00180   0.59797   1.0000000
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.1892   -0.1892   1.89194   12.4915   -0.0076   1.68053   1.0000000
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   43.7836   0.51638   5.16384   12.2870   0.01921   4.25232   1.0000000
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   113.869   -1.5687   3.13742   10.5578   -0.0281   3.10958   1.0000000
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   128.999   1.60085   3.20169   10.2500   0.02531   2.80205   1.0000000
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   146.697   1.80347   3.00578   9.98501   0.02530   3.36068   1.0000000
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.905   3.59485   5.99141   9.69794   0.04438   5.89586   1.0000000
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.930   -4.4299   7.38317   9.52209   -0.0493   6.54450   1.0000000
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.613   -0.4132   0.68871   9.38383   -0.0043   0.57783   1.0000000
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.309   1.19115   1.98524   9.21881   0.01162   1.54421   1.0000000

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 159 DATA:
      MAXIMUM DELTA-PRESSURE= 6.531


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00172

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:49
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  14.8943           :Reference pressure volume: units are cm^3/mol
      K0:  148.573           :Bulk modulus: units are GPa
      Kp:  4.52367           :dK/dP: dimensionless
     Kpp: -0.0315            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.45(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :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/fes-eosfit7c-staged/unit/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-staged/unit/fitted.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>