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

EOSFIT-7.6>

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

***** Running macro

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


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


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


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



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

Only data available is for V: This will be selected

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

  THE  36 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        CM^3/MOL
  1  1    10.7000   0.20000   298.000   12.8350   0.00060
  2  1    11.4000   0.20000   298.000   12.7844   0.00120
  3  1    12.0000   0.20000   298.000   12.7525   0.00060
  4  1    14.3000   0.20000   298.000   12.6224   0.00060
  5  1    16.0000   0.20000   298.000   12.5194   0.00060
  6  1    17.4000   0.20000   298.000   12.4411   0.00060
  7  1    18.9000   0.20000   298.000   12.3731   0.00120
  8  1    20.5000   0.20000   298.000   12.2852   0.00060
  9  1    21.7000   0.20000   298.000   12.2195   0.00060
 10  1    22.8000   0.20000   298.000   12.1647   0.00060
 11  1    24.3000   0.20000   298.000   12.0907   0.00120
 12  1    25.7000   0.20000   298.000   12.0130   0.00060
 13  1    28.1000   0.20000   298.000   11.9010   0.00482
 14  1    29.4000   0.20000   298.000   11.8570   0.00120
 15  1    30.8000   0.20000   298.000   11.7932   0.00120
 16  1    41.2640   0.00000   300.000   11.4740   0.00120
 17  1    41.4637   0.00000   300.000   11.4818   0.00241
 18  1    45.8952   0.00000   300.000   11.3704   0.00060
 19  1    47.8948   0.00000   300.000   11.2981   0.00181
 20  1    74.5582   0.00000   300.000   10.6333   0.00000
 21  1    86.0727   0.00000   300.000   10.4093   0.00301
 22  1    112.958   0.00000   300.000   9.96845   0.00120
 23  1    113.189   0.00000   300.000   9.97869   0.00120
 24  1    116.140   0.00000   300.000   9.94617   0.00181
 25  1    116.108   0.00000   300.000   9.94376   0.00120
 26  1    78.2719   0.00000   300.000   10.5550   0.00241
 27  1    79.5902   0.00000   300.000   10.5502   0.00181
 28  1    84.9652   0.00000   300.000   10.4623   0.00181
 29  1    86.9021   0.00000   300.000   10.3870   0.00361
 30  1    89.6533   0.00000   300.000   10.3388   0.00241
 31  1    87.3702   0.00000   300.000   10.3737   0.00241
 32  1    92.5792   0.00000   300.000   10.2918   0.00120
 33  1    103.334   0.00000   300.000   10.1449   0.00120
 34  1    105.307   0.00000   300.000   10.1292   0.00120
 35  1    110.259   0.00000   300.000   10.0214   0.00181
 36  1    110.753   0.00000   300.000   10.0082   0.00120

      Esds available for some data points for:  P, V

EOSFIT-7.6>input

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


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


INPUT EOS>pr

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

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

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


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

INPUT EOS>pscale

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

     No pressure scale name has been set

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

     The pressure scale name is: GPa

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

INPUT EOS>vscale

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

     No volume/linear scale name has been set

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

     The volume scale name is: cm^3/mol

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

INPUT EOS>x

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


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

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

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66607         -0.07044          0.21432          -0.33
 K0      1       136.50984          7.50984         29.58913           0.25
 Kp      1         6.31176          0.07176          1.10504           0.06
 Kpp     0        -0.08457  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66910          0.00303          0.06091           0.05
 K0      1       136.57375          0.06391          9.18446           0.01
 Kp      1         6.30799         -0.00377          0.33537          -0.01
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66910          0.00000          0.06035           0.00
 K0      1       136.57283         -0.00091          9.09136          -0.00
 Kp      1         6.30803          0.00004          0.33130           0.00
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.66910          0.00000          0.06035           0.00
 K0      1       136.57283         -0.00091          9.09136          -0.00
 Kp      1         6.30803          0.00004          0.33130           0.00
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE  36 LOADED DATA ARE AS FOLLOWS:
<--------------------Observed Values----------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                        CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   12.8350   0.00060   10.4775   0.22245   1.11227   12.8207   0.01429   23.7225   1.0000000
  2  1    11.4000   0.20000   298.000   12.7844   0.00120   11.2728   0.12717   0.63587   12.7764   0.00797   6.61475   1.0000000
  3  1    12.0000   0.20000   298.000   12.7525   0.00060   11.7855   0.21449   1.07245   12.7393   0.01320   21.9125   1.0000000
  4  1    14.3000   0.20000   298.000   12.6224   0.00060   13.9656   0.33440   1.67199   12.6032   0.01920   31.8750   1.0000000
  5  1    16.0000   0.20000   298.000   12.5194   0.00060   15.7995   0.20051   1.00257   12.5085   0.01093   18.1514   1.0000000
  6  1    17.4000   0.20000   298.000   12.4411   0.00060   17.2610   0.13900   0.69502   12.4339   0.00728   12.0909   1.0000000
  7  1    18.9000   0.20000   298.000   12.3731   0.00120   18.5808   0.31923   1.59616   12.3570   0.01611   13.3720   1.0000000
  8  1    20.5000   0.20000   298.000   12.2852   0.00060   20.3567   0.14330   0.71650   12.2782   0.00692   11.4955   1.0000000
  9  1    21.7000   0.20000   298.000   12.2195   0.00060   21.7366   -0.0366   0.18286   12.2212   -0.0017   2.84259   1.0000000
 10  1    22.8000   0.20000   298.000   12.1647   0.00060   22.9253   -0.1253   0.62638   12.1704   -0.0057   9.46684   1.0000000
 11  1    24.3000   0.20000   298.000   12.0907   0.00120   24.5869   -0.2869   1.43454   12.1032   -0.0126   10.4511   1.0000000
 12  1    25.7000   0.20000   298.000   12.0130   0.00060   26.3999   -0.6999   3.49952   12.0426   -0.0296   49.1823   1.0000000
 13  1    28.1000   0.20000   298.000   11.9010   0.00482   29.1468   -1.0468   5.23383   11.9429   -0.0419   8.70057   1.0000000
 14  1    29.4000   0.20000   298.000   11.8570   0.00120   30.2695   -0.8695   4.34753   11.8910   -0.0340   28.1939   1.0000000
 15  1    30.8000   0.20000   298.000   11.7932   0.00120   31.9463   -1.1463   5.73150   11.8366   -0.0434   36.0399   1.0000000
 16  1    41.2640   0.00000   300.000   11.4740   0.00120   41.2246   0.03939       INF   11.4727   0.00125   1.03727   1.0000000
 17  1    41.4637   0.00000   300.000   11.4818   0.00241   40.9780   0.48578       INF   11.4664   0.01539   6.38830   1.0000000
 18  1    45.8952   0.00000   300.000   11.3704   0.00060   44.5854   1.30981       INF   11.3315   0.03889   64.5750   1.0000000
 19  1    47.8948   0.00000   300.000   11.2981   0.00181   47.0411   0.85378       INF   11.2736   0.02449   13.5573   1.0000000
 20  1    74.5582   0.00000   300.000   10.6333   0.00000   74.6514   -0.0932       INF   10.6352   -0.0019       INF   1.0000000
 21  1    86.0727   0.00000   300.000   10.4093   0.00301   86.4012   -0.3285       INF   10.4152   -0.0059   1.96178   1.0000000
 22  1    112.958   0.00000   300.000   9.96845   0.00120   114.161   -1.2035       INF   9.98550   -0.0171   14.1583   1.0000000
 23  1    113.189   0.00000   300.000   9.97869   0.00120   113.437   -0.2488       INF   9.98222   -0.0035   2.93364   1.0000000
 24  1    116.140   0.00000   300.000   9.94617   0.00181   115.751   0.38834       INF   9.94077   0.00540   2.98933   1.0000000
 25  1    116.108   0.00000   300.000   9.94376   0.00120   115.924   0.18312       INF   9.94121   0.00255   2.11333   1.0000000
 26  1    78.2719   0.00000   300.000   10.5550   0.00241   78.5968   -0.3250       INF   10.5613   -0.0063   2.62524   1.0000000
 27  1    79.5902   0.00000   300.000   10.5502   0.00181   78.8451   0.74507       INF   10.5358   0.01438   7.96030   1.0000000
 28  1    84.9652   0.00000   300.000   10.4623   0.00181   83.4917   1.47356       INF   10.4352   0.02703   14.9625   1.0000000
 29  1    86.9021   0.00000   300.000   10.3870   0.00361   87.6497   -0.7476       INF   10.4003   -0.0133   3.68348   1.0000000
 30  1    89.6533   0.00000   300.000   10.3388   0.00241   90.4012   -0.7479       INF   10.3518   -0.0130   5.38429   1.0000000
 31  1    87.3702   0.00000   300.000   10.3737   0.00241   88.3992   -1.0290       INF   10.3920   -0.0182   7.56017   1.0000000
 32  1    92.5792   0.00000   300.000   10.2918   0.00120   93.1546   -0.5754       INF   10.3016   -0.0097   8.06772   1.0000000
 33  1    103.334   0.00000   300.000   10.1449   0.00120   102.238   1.09541       INF   10.1280   0.01694   14.0688   1.0000000
 34  1    105.307   0.00000   300.000   10.1292   0.00120   103.250   2.05741       INF   10.0978   0.03143   26.0956   1.0000000
 35  1    110.259   0.00000   300.000   10.0214   0.00181   110.458   -0.1987       INF   10.0243   -0.0029   1.59839   1.0000000
 36  1    110.753   0.00000   300.000   10.0082   0.00120   111.373   -0.6203       INF   10.0172   -0.0090   7.44140   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  36 DATA:
      MAXIMUM DELTA-PRESSURE= 2.057


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -98.0      93.8
    K0   :     -98.0     100.0     -98.7
    Kp   :      93.8     -98.7     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.00364  -0.53760   0.01875
    K0   :  -0.53760  82.65276  -2.97427
    Kp   :   0.01875  -2.97427   0.10976

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/tange_vinet-unit-theta_fixed/stage1.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.67(6)          :Reference pressure volume: units are cm^3/mol
      K0:  137(9)            :Bulk modulus: units are GPa
      Kp:  6.3(3)            :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


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


EOSFIT-7.6>clear

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

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

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


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



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

Only data available is for V: This will be selected

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

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.4775   0.22245   1.11227   12.8207   0.01429   23.7225
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.2728   0.12717   0.63587   12.7764   0.00797   6.61475
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.7855   0.21449   1.07245   12.7393   0.01320   21.9125
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   13.9656   0.33440   1.67199   12.6032   0.01920   31.8750
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.7995   0.20051   1.00257   12.5085   0.01093   18.1514
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2610   0.13900   0.69502   12.4339   0.00728   12.0909
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.5808   0.31923   1.59616   12.3570   0.01611   13.3720
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.3567   0.14330   0.71650   12.2782   0.00692   11.4955
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.7366   -0.0366   0.18286   12.2212   -0.0017   2.84259
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.9253   -0.1253   0.62638   12.1704   -0.0057   9.46684
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.5869   -0.2869   1.43454   12.1032   -0.0126   10.4511
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.3999   -0.6999   3.49952   12.0426   -0.0296   49.1823
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   29.1468   -1.0468   5.23383   11.9429   -0.0419   8.70057
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.2695   -0.8695   4.34753   11.8910   -0.0340   28.1939
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   31.9463   -1.1463   5.73150   11.8366   -0.0434   36.0399
 16  1    41.2640   0.00000   300.000   1.00000   11.4740   0.00120   41.2246   0.03939       INF   11.4727   0.00125   1.03727
 17  1    47.7627   0.17530   1759.00   47.1000   11.6041   0.00361   37.2551   10.5076   59.9409   11.2774   0.32665   90.4019
 18  1    41.4637   0.00000   300.000   1.00000   11.4818   0.00241   40.9780   0.48578       INF   11.4664   0.01539   6.38830
 19  1    52.7597   0.00000   2038.00   51.9700   11.5475   0.00241   38.9493   13.8104       INF   11.1398   0.40763   169.223
 20  1    53.2482   0.00000   2117.00   80.2700   11.5956   0.00181   37.5042   15.7440       INF   11.1269   0.46874   259.453
 21  1    45.8952   0.00000   300.000   1.00000   11.3704   0.00060   44.5854   1.30981       INF   11.3315   0.03889   64.5750
 22  1    52.5287   0.19390   1818.00   45.4000   11.4987   0.00361   40.4501   12.0786   62.2927   11.1460   0.35271   97.6147
 23  1    51.7554   0.19780   1485.00   65.4000   11.5198   0.00241   39.7970   11.9585   60.4574   11.1667   0.35307   146.573
 24  1    53.4857   0.02980   1519.00   56.8000   11.4354   0.00120   42.4538   11.0318   370.195   11.1206   0.31480   261.372
 25  1    55.2250   0.08050   1632.00   167.600   11.4276   0.00181   42.7066   12.5184   155.509   11.0755   0.35216   194.923
 26  1    55.0323   0.20950   1752.00   134.400   11.4439   0.00181   42.1828   12.8495   61.3343   11.0804   0.36346   201.181
 27  1    55.7346   0.21000   1922.00   99.9000   11.4017   0.00120   43.5500   12.1846   58.0219   11.0624   0.33929   281.705
 28  1    56.0703   0.24590   2205.00   94.9000   11.4108   0.00181   43.2545   12.8158   52.1178   11.0539   0.35686   197.528
 29  1    47.8948   0.00000   300.000   1.00000   11.2981   0.00181   47.0411   0.85378       INF   11.2736   0.02449   13.5573
 30  1    59.8178   1.79250   2503.00   117.300   11.4740   0.00120   41.2246   18.5932   10.3728   10.9611   0.51287   425.816
 31  1    56.3606   0.00000   2338.00   141.400   11.4794   0.00181   41.0538   15.3068       INF   11.0465   0.43287   239.599
 32  1    57.5786   0.00000   2012.00   106.200   11.3921   0.00361   43.8667   13.7119       INF   11.0160   0.37609   104.084
 33  1    60.5985   0.61530   2575.00   137.400   11.4348   0.00241   42.4732   18.1253   29.4577   10.9424   0.49248   204.446
 34  1    64.2166   0.29990   3188.00   198.400   11.4366   0.00181   42.4150   21.8016   72.6963   10.8578   0.57887   320.414
 35  1    66.3664   2.61630   3399.00   220.600   11.4264   0.00241   42.7455   23.6209   9.02836   10.8093   0.61714   256.197
 36  1    60.8415   0.22430   2486.00   117.200   11.3638   0.00181   44.8066   16.0350   71.4889   10.9366   0.42722   236.474
 37  1    59.8406   0.36830   2375.00   116.100   11.3457   0.00120   45.4139   14.4267   39.1711   10.9606   0.38514   319.772
 38  1    55.4330   0.23860   1892.00   115.100   11.3746   0.00181   44.4451   10.9879   46.0517   11.0701   0.30449   168.539
 39  1    54.0088   0.06230   1578.00   102.100   11.3879   0.00181   44.0058   10.0030   160.562   11.1069   0.28093   155.500
 40  1    54.0102   0.07230   1450.00   132.200   11.3668   0.00241   44.7059   9.30429   128.690   11.1069   0.25989   107.890
 41  1    53.1036   0.05400   1324.00   323.000   11.3541   0.00361   45.1298   7.97386   147.664   11.1307   0.22344   61.8375
 42  1    74.5582   0.00000   300.000   1.00000   10.6333   0.00000   74.6514   -0.0932       INF   10.6352   -0.0019       INF
 43  1    80.9147   0.05200   1441.00   63.3000   10.7513   0.00241   69.0083   11.9064   228.969   10.5105   0.24082   99.9719
 44  1    86.0852   0.20700   2104.00   58.2000   10.6827   0.00422   72.2470   13.8382   66.8512   10.4149   0.26772   63.5097
 45  1    87.3474   0.35210   2347.00   89.0000   10.6905   0.00542   71.8715   15.4758   43.9529   10.3924   0.29815   55.0096
 46  1    88.4302   0.15740   2496.00   103.800   10.6851   0.00301   72.1313   16.2989   103.551   10.3732   0.31189   103.582
 47  1    84.4279   0.09710   1797.00   68.8000   10.6742   0.00301   72.6530   11.7749   121.265   10.4450   0.22920   76.1186
 48  1    83.7653   0.06020   1696.00   96.2000   10.6670   0.00361   73.0024   10.7630   178.787   10.4572   0.20980   58.0640
 49  1    81.8676   0.08840   1448.00   134.500   10.6893   0.00301   71.9292   9.93835   112.425   10.4925   0.19678   65.3507
 50  1    84.6540   0.29980   1934.00   69.9000   10.6953   0.00301   71.6413   13.0127   43.4047   10.4409   0.25441   84.4927
<-------------------------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    85.2337   0.09740   2013.00   70.3000   10.6923   0.00422   71.7851   13.4485   138.075   10.4304   0.26196   62.1417
 52  1    85.5269   0.10540   2084.00   66.4000   10.6983   0.00361   71.4977   14.0292   133.104   10.4250   0.27330   75.6368
 53  1    85.7756   0.15820   2153.00   65.0000   10.7062   0.00361   71.1255   14.6501   92.6046   10.4205   0.28562   79.0484
 54  1    87.2338   0.28690   2409.00   76.8000   10.7176   0.00301   70.5843   16.6495   58.0325   10.3944   0.32322   107.345
 55  1    87.2668   0.25650   2468.00   78.5000   10.7224   0.00482   70.3574   16.9094   65.9235   10.3938   0.32863   68.2132
 56  1    87.5602   0.33350   2596.00   95.6000   10.7869   0.00542   67.3785   20.1818   60.5151   10.3886   0.39828   73.4851
 57  1    87.2882   0.32540   2558.00   111.200   10.7453   0.00542   69.2877   18.0004   55.3178   10.3934   0.35190   64.9262
 58  1    86.0727   0.00000   300.000   1.00000   10.4093   0.00301   86.4012   -0.3285       INF   10.4152   -0.0059   1.96178
 59  1    97.9519   0.09650   2064.00   104.800   10.4707   0.00361   83.0366   14.9153   154.563   10.2128   0.25793   71.3832
 60  1    96.6231   0.14490   1857.00   11.0000   10.4611   0.00241   83.5568   13.0662   90.1742   10.2343   0.22673   94.1248
 61  1    95.9346   0.05390   1766.00   87.0000   10.4370   0.00301   84.8700   11.0646   205.281   10.2456   0.19137   63.5558
 62  1    94.7072   0.02230   1568.00   119.200   10.4352   0.00241   84.9690   9.73818   436.690   10.2659   0.16930   70.2804
 63  1    100.786   0.13650   2345.00   66.3000   10.4400   0.00241   84.7048   16.0808   117.808   10.1676   0.27236   113.068
 64  1    102.933   0.27910   2657.00   81.6000   10.4472   0.00301   84.3098   18.6228   66.7244   10.1341   0.31307   103.972
 65  1    99.8939   0.19860   2206.00   110.700   10.4520   0.00241   84.0472   15.8466   79.7918   10.1817   0.27032   112.220
 66  1    99.4396   0.47720   2371.00   69.5000   10.4508   0.00241   84.1128   15.3268   32.1183   10.1889   0.26190   108.723
 67  1    100.458   0.17530   2555.00   62.2000   10.4550   0.00241   83.8835   16.5746   94.5497   10.1728   0.28226   117.175
 68  1    100.049   0.16180   2426.00   56.3000   10.4587   0.00181   83.6875   16.3618   101.124   10.1792   0.27941   154.657
 69  1    103.518   0.40420   2746.00   106.700   10.4803   0.00301   82.5189   20.9996   51.9535   10.1251   0.35522   117.972
 70  1    104.686   0.25690   2889.00   141.600   10.4520   0.00241   84.0472   20.6387   80.3377   10.1072   0.34478   143.130
 71  1    105.781   0.28360   3028.00   130.200   10.4550   0.00301   83.8835   21.8976   77.2128   10.0907   0.36438   121.014
 72  1    106.169   0.35290   3054.00   114.200   10.4352   0.00241   84.9690   21.2001   60.0739   10.0848   0.35036   145.445
 73  1    106.992   0.38770   3227.00   98.9000   10.4761   0.00361   82.7451   24.2472   62.5411   10.0725   0.40364   111.710
 74  1    120.432   0.18290   1640.00   68.8000   10.0461   0.00241   108.769   11.6634   63.7691   9.88213   0.16401   68.0851
 75  1    119.949   0.16270   1564.00   131.600   10.0311   0.00241   109.796   10.1536   62.4067   9.88863   0.14245   59.1365
 76  1    123.144   0.39270   2044.00   69.8000   10.0395   0.00241   109.220   13.9241   35.4575   9.84605   0.19346   80.3137
 77  1    121.906   0.32560   1865.00   66.1000   10.0208   0.00181   110.499   11.4070   35.0337   9.86242   0.15842   87.6868
 78  1    120.651   0.07640   1702.00   76.3000   10.0239   0.00181   110.292   10.3593   135.593   9.87919   0.14467   80.0754
 79  1    112.958   0.00000   300.000   1.00000   9.96845   0.00120   114.161   -1.2035       INF   9.98550   -0.0171   14.1583
 80  1    125.651   0.47160   2272.00   94.1000   10.0124   0.00181   111.081   14.5697   30.8941   9.81332   0.19909   110.202
 81  1    127.198   0.58910   2590.00   85.5000   10.0118   0.00181   111.123   16.0755   27.2882   9.79341   0.21840   120.886
 82  1    129.307   1.47550   2976.00   112.000   10.0467   0.00241   108.728   20.5792   13.9473   9.76664   0.28010   116.278
 83  1    126.107   0.58340   2539.00   116.200   10.0431   0.00241   108.973   17.1335   29.3684   9.80743   0.23570   97.8455
 84  1    113.189   0.00000   300.000   1.00000   9.97869   0.00120   113.437   -0.2488       INF   9.98222   -0.0035   2.93364
 85  1    126.253   0.13940   1999.00   93.7000   9.98531   0.00181   112.971   13.2819   95.2791   9.80555   0.17976   99.5021
 86  1    128.027   0.24780   2240.00   83.8000   10.0016   0.00181   111.834   16.1930   65.3472   9.78284   0.21873   121.068
 87  1    116.140   0.00000   300.000   1.00000   9.94617   0.00181   115.751   0.38834       INF   9.94077   0.00540   2.98933
 88  1    116.108   0.00000   300.000   1.00000   9.94376   0.00120   115.924   0.18312       INF   9.94121   0.00255   2.11333
 89  1    78.2719   0.00000   300.000   1.00000   10.5550   0.00241   78.5968   -0.3250       INF   10.5613   -0.0063   2.62524
 90  1    79.5902   0.00000   300.000   1.00000   10.5502   0.00181   78.8451   0.74507       INF   10.5358   0.01438   7.96030
 91  1    84.7933   0.00000   1495.00   0.00000   10.6773   0.00181   72.5077   12.2855       INF   10.4384   0.23889   132.227
 92  1    95.8402   0.07130   1988.00   89.5000   10.4978   0.00181   81.5873   14.2529   199.901   10.2472   0.25064   138.734
 93  1    96.2599   0.18090   2034.00   69.8000   10.4960   0.00241   81.6832   14.5767   80.5787   10.2403   0.25572   106.160
 94  1    93.6379   0.10920   1577.00   124.000   10.4767   0.00181   82.7127   10.9252   100.047   10.2837   0.19300   106.828
 95  1    93.2074   0.06760   1424.00   104.700   10.4580   0.00181   83.7200   9.48737   140.346   10.2909   0.16710   92.4920
 96  1    94.9564   0.12590   1677.00   111.900   10.4737   0.00241   82.8745   12.0820   95.9648   10.2617   0.21197   87.9955
 97  1    94.9968   0.12640   1848.00   95.1000   10.4912   0.00181   81.9396   13.0571   103.300   10.2611   0.23010   127.364
 98  1    96.5191   0.25380   2117.00   83.3000   10.5050   0.00181   81.2045   15.3147   60.3414   10.2360   0.26900   148.893
 99  1    97.2071   0.20250   2247.00   101.400   10.5044   0.00181   81.2364   15.9707   78.8674   10.2248   0.27960   154.761
100  1    96.7316   0.19460   2254.00   80.6000   10.5171   0.00181   80.5697   16.1619   83.0519   10.2326   0.28451   157.479
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    95.7009   0.16150   2315.00   73.2000   10.5255   0.00181   80.1278   15.5731   96.4279   10.2494   0.27606   152.800
102  1    95.5797   0.29150   2421.00   65.9000   10.5321   0.00241   79.7820   15.7977   54.1945   10.2514   0.28068   116.521
103  1    95.6143   0.23060   2522.00   72.3000   10.5490   0.00241   78.9073   16.7070   72.4503   10.2509   0.29812   123.759
104  1    99.4972   0.29890   2812.00   141.400   10.5381   0.00241   79.4687   20.0286   67.0076   10.1880   0.35014   145.354
105  1    84.9652   0.00000   300.000   1.00000   10.4623   0.00181   83.4917   1.47356       INF   10.4352   0.02703   14.9625
106  1    86.9021   0.00000   300.000   1.00000   10.3870   0.00361   87.6497   -0.7476       INF   10.4003   -0.0133   3.68348
107  1    89.6533   0.00000   300.000   1.00000   10.3388   0.00241   90.4012   -0.7479       INF   10.3518   -0.0130   5.38429
108  1    96.9854   0.11910   1570.00   112.400   10.3737   0.00241   88.3992   8.58619   72.0923   10.2284   0.14531   60.3250
109  1    98.1540   0.08420   1774.00   73.6000   10.3780   0.00301   88.1601   9.99387   118.692   10.2095   0.16844   55.9418
110  1    96.9352   0.00000   1942.00   81.2000   10.4701   0.00241   83.0690   13.8662       INF   10.2292   0.24085   99.9862
111  1    95.7071   0.21520   2032.00   86.6000   10.4918   0.00241   81.9075   13.7996   64.1247   10.2493   0.24243   100.642
112  1    99.5253   0.21240   1937.00   87.5000   10.4123   0.00301   86.2336   13.2917   62.5786   10.1876   0.22472   74.6313
113  1    97.0770   0.33470   2187.00   104.500   10.5002   0.00241   81.4595   15.6175   46.6610   10.2269   0.27327   113.444
114  1    87.3702   0.00000   300.000   1.00000   10.3737   0.00241   88.3992   -1.0290       INF   10.3920   -0.0182   7.56017
115  1    100.672   0.00000   2486.00   125.000   10.4069   0.00482   86.5354   14.1363       INF   10.1694   0.23745   49.2870
116  1    100.704   0.00000   2262.00   107.000   10.4478   0.00301   84.2770   16.4273       INF   10.1689   0.27891   92.6287
117  1    100.307   0.23310   2238.00   137.000   10.4382   0.00361   84.8037   15.5036   66.5106   10.1752   0.26302   72.7918
118  1    92.5792   0.00000   300.000   1.00000   10.2918   0.00120   93.1546   -0.5754       INF   10.3016   -0.0097   8.06772
119  1    103.334   0.00000   300.000   1.00000   10.1449   0.00120   102.238   1.09541       INF   10.1280   0.01694   14.0688
120  1    105.307   0.00000   300.000   1.00000   10.1292   0.00120   103.250   2.05741       INF   10.0978   0.03143   26.0956
121  1    113.107   0.22800   1735.00   69.4000   10.1491   0.00120   101.967   11.1395   48.8575   9.98338   0.16574   137.606
122  1    114.567   0.15890   1975.00   102.400   10.1696   0.00181   100.660   13.9071   87.5208   9.96273   0.20686   114.498
123  1    113.340   0.20610   1860.00   85.2000   10.1678   0.00241   100.775   12.5646   60.9636   9.98007   0.18771   77.9249
124  1    119.746   0.33830   1810.00   81.0000   10.0546   0.00181   108.197   11.5490   34.1384   9.89137   0.16320   90.3314
125  1    110.259   0.00000   300.000   1.00000   10.0214   0.00181   110.458   -0.1987       INF   10.0243   -0.0029   1.59839
126  1    123.422   1.02570   2326.00   1.00000   10.0865   0.00181   106.058   17.3639   16.9288   9.84239   0.24410   135.111
127  1    121.487   0.38600   2273.00   64.8000   10.1015   0.00120   105.062   16.4252   42.5523   9.86801   0.23353   193.894
128  1    122.164   0.60390   2445.00   83.8000   10.1112   0.00241   104.428   17.7352   29.3678   9.85900   0.25217   104.685
129  1    121.996   0.80370   2430.00   92.8000   10.1052   0.00181   104.824   17.1720   21.3662   9.86123   0.24392   135.014
130  1    110.753   0.00000   300.000   1.00000   10.0082   0.00120   111.373   -0.6203       INF   10.0172   -0.0090   7.44140
131  1    126.534   0.10270   2386.00   97.8000   10.0377   0.00181   109.343   17.1914   167.395   9.80193   0.23578   130.506

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

EOSFIT-7.6>input

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


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

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.67(6)          :Reference pressure volume: units are cm^3/mol
      K0:  137(9)            :Bulk modulus: units are GPa
      Kp:  6.3(3)            :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>th

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

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

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

    Reference temperature ( 298.0K):300

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

    Reference pressure volume: units are cm^3/mol:
                    VALUE OF V0    (    13.669):
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):420
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

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

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

*****The results of the thermal pressure model depend on the EoS parameters
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6691           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30803           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6691           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30803           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.11000           :Gruneisen parameter at Tref,Pref
       q:  0.30000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66910  [NOT REFINED]
 K0      0       136.57283  [NOT REFINED]
 Kp      0         6.30803  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.13922          1.02922          0.40372           2.55
 q       1         1.26365          0.96365          1.40167           0.69
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66910  [NOT REFINED]
 K0      0       136.57283  [NOT REFINED]
 Kp      0         6.30803  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.13306         -0.00616          0.16132          -0.04
 q       1         0.77500         -0.48865          0.29228          -1.67
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66910  [NOT REFINED]
 K0      0       136.57283  [NOT REFINED]
 Kp      0         6.30803  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.14514          0.01208          0.08645           0.14
 q       1         0.82366          0.04866          0.15583           0.31
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  4
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66910  [NOT REFINED]
 K0      0       136.57283  [NOT REFINED]
 Kp      0         6.30803  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.14512         -0.00003          0.08701          -0.00
 q       1         0.82365         -0.00002          0.15605          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        13.66910  [NOT REFINED]
 K0      0       136.57283  [NOT REFINED]
 Kp      0         6.30803  [NOT REFINED]
 Kpp     0        -0.08438  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.14512         -0.00003          0.08701          -0.00
 q       1         0.82365         -0.00002          0.15605          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.4636   0.23643   1.18213   12.8198   0.01518   25.2048   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.2589   0.14113   0.70564   12.7756   0.00884   7.33926   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.7716   0.22843   1.14217   12.7384   0.01405   23.3298   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   13.9517   0.34829   1.74147   12.6024   0.01999   33.1941   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.7856   0.21437   1.07185   12.5077   0.01168   19.3993   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2472   0.15283   0.76413   12.4331   0.00800   13.2913   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.5670   0.33303   1.66514   12.3563   0.01680   13.9469   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.3429   0.15706   0.78528   12.2776   0.00759   12.5976   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.7228   -0.0228   0.11421   12.2206   -0.0011   1.77206   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   22.9116   -0.1116   0.55786   12.1698   -0.0051   8.43116   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.5732   -0.2732   1.36619   12.1026   -0.0120   9.95063   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.3863   -0.6863   3.43135   12.0420   -0.0290   48.2163   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   29.1332   -1.0332   5.16594   11.9423   -0.0414   8.58635   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.2560   -0.8560   4.27976   11.8904   -0.0334   27.7489   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   31.9328   -1.1328   5.66388   11.8360   -0.0429   35.6107   1.0000000
 16  1    41.2640   0.00000   300.000   1.00000   11.4740   0.00120   41.2246   0.03939       INF   11.4727   0.00125   1.03727   1.0000000
 17  1    47.7627   0.17530   1759.00   47.1000   11.6041   0.00361   48.6513   -0.8887   5.06935   11.6344   -0.0303   8.38893   1.0000000
 18  1    41.4637   0.00000   300.000   1.00000   11.4818   0.00241   40.9780   0.48578       INF   11.4664   0.01539   6.38830   1.0000000
 19  1    52.7597   0.00000   2038.00   51.9700   11.5475   0.00241   52.5883   0.17138       INF   11.5418   0.00562   2.33187   1.0000000
 20  1    53.2482   0.00000   2117.00   80.2700   11.5956   0.00181   51.7729   1.47526       INF   11.5466   0.04901   27.1252   1.0000000
 21  1    45.8952   0.00000   300.000   1.00000   11.3704   0.00060   44.5854   1.30981       INF   11.3315   0.03889   64.5750   1.0000000
 22  1    52.5287   0.19390   1818.00   45.4000   11.4987   0.00361   52.3265   0.20222   1.04289   11.4922   0.00647   1.78948   1.0000000
 23  1    51.7554   0.19780   1485.00   65.4000   11.5198   0.00241   49.0025   2.75292   13.9177   11.4325   0.08720   36.2014   1.0000000
 24  1    53.4857   0.02980   1519.00   56.8000   11.4354   0.00120   51.9345   1.55114   52.0518   11.3879   0.04750   39.4383   1.0000000
 25  1    55.2250   0.08050   1632.00   167.600   11.4276   0.00181   53.0939   2.13111   26.4734   11.3629   0.06468   35.7992   1.0000000
 26  1    55.0323   0.20950   1752.00   134.400   11.4439   0.00181   53.5327   1.49969   7.15841   11.3978   0.04611   25.5226   1.0000000
 27  1    55.7346   0.21000   1922.00   99.9000   11.4017   0.00120   56.2690   -0.5344   2.54477   11.4180   -0.0163   13.5549   1.0000000
 28  1    56.0703   0.24590   2205.00   94.9000   11.4108   0.00181   58.2502   -2.1799   8.86501   11.4785   -0.0678   37.5042   1.0000000
 29  1    47.8948   0.00000   300.000   1.00000   11.2981   0.00181   47.0411   0.85378       INF   11.2736   0.02449   13.5573   1.0000000
 30  1    59.8178   1.79250   2503.00   117.300   11.4740   0.00120   58.6117   1.20618   0.67291   11.4363   0.03766   31.2684   1.0000000
 31  1    56.3606   0.00000   2338.00   141.400   11.4794   0.00181   57.1120   -0.7514       INF   11.5033   -0.0239   13.2411   1.0000000
 32  1    57.5786   0.00000   2012.00   106.200   11.3921   0.00361   57.3106   0.26801       INF   11.3840   0.00809   2.23976   1.0000000
 33  1    60.5985   0.61530   2575.00   137.400   11.4348   0.00241   60.4459   0.15258   0.24797   11.4301   0.00471   1.95339   1.0000000
 34  1    64.2166   0.29990   3188.00   198.400   11.4366   0.00181   65.3287   -1.1121   3.70826   11.4713   -0.0346   19.1601   1.0000000
 35  1    66.3664   2.61630   3399.00   220.600   11.4264   0.00241   67.3636   -0.9971   0.38113   11.4572   -0.0308   12.7920   1.0000000
 36  1    60.8415   0.22430   2486.00   117.200   11.3638   0.00181   62.0723   -1.2308   5.48733   11.4008   -0.0370   20.4772   1.0000000
 37  1    59.8406   0.36830   2375.00   116.100   11.3457   0.00120   61.7870   -1.9464   5.28491   11.4040   -0.0583   48.4016   1.0000000
 38  1    55.4330   0.23860   1892.00   115.100   11.3746   0.00181   56.9248   -1.4918   6.25219   11.4199   -0.0453   25.0633   1.0000000
 39  1    54.0088   0.06230   1578.00   102.100   11.3879   0.00181   53.9614   0.04739   0.76074   11.3864   0.00143   0.79233   1.0000000
 40  1    54.0102   0.07230   1450.00   132.200   11.3668   0.00241   53.6355   0.37474   5.18308   11.3556   0.01118   4.64038   1.0000000
 41  1    53.1036   0.05400   1324.00   323.000   11.3541   0.00361   53.0502   0.05345   0.98984   11.3526   0.00159   0.43919   1.0000000
 42  1    74.5582   0.00000   300.000   1.00000   10.6333   0.00000   74.6514   -0.0932       INF   10.6352   -0.0019       INF   1.0000000
 43  1    80.9147   0.05200   1441.00   63.3000   10.7513   0.00241   77.8757   3.03904   58.4431   10.6868   0.06449   26.7702   1.0000000
 44  1    86.0852   0.20700   2104.00   58.2000   10.6827   0.00422   86.4948   -0.4096   1.97881   10.6912   -0.0085   2.02341   1.0000000
 45  1    87.3474   0.35210   2347.00   89.0000   10.6905   0.00542   88.0961   -0.7487   2.12644   10.7062   -0.0157   2.89273   1.0000000
 46  1    88.4302   0.15740   2496.00   103.800   10.6851   0.00301   89.5699   -1.1397   7.24060   10.7089   -0.0238   7.91648   1.0000000
 47  1    84.4279   0.09710   1797.00   68.8000   10.6742   0.00301   84.4063   0.02161   0.22252   10.6738   0.00045   0.14886   1.0000000
 48  1    83.7653   0.06020   1696.00   96.2000   10.6670   0.00361   83.9362   -0.1708   2.83796   10.6705   -0.0035   0.97656   1.0000000
 49  1    81.8676   0.08840   1448.00   134.500   10.6893   0.00301   80.8536   1.01398   11.4703   10.6682   0.02105   6.99229   1.0000000
 50  1    84.6540   0.29980   1934.00   69.9000   10.6953   0.00301   84.5062   0.14783   0.49311   10.6922   0.00309   1.02650   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    85.2337   0.09740   2013.00   70.3000   10.6923   0.00422   85.2923   -0.0586   0.60150   10.6935   -0.0012   0.29048   1.0000000
 52  1    85.5269   0.10540   2084.00   66.4000   10.6983   0.00361   85.5816   -0.0547   0.51929   10.6995   -0.0011   0.31778   1.0000000
 53  1    85.7756   0.15820   2153.00   65.0000   10.7062   0.00361   85.7699   0.00568   0.03593   10.7060   0.00012   0.03299   1.0000000
 54  1    87.2338   0.28690   2409.00   76.8000   10.7176   0.00301   87.3104   -0.0766   0.26704   10.7192   -0.0016   0.53906   1.0000000
 55  1    87.2668   0.25650   2468.00   78.5000   10.7224   0.00482   87.5632   -0.2964   1.15568   10.7287   -0.0063   1.30648   1.0000000
 56  1    87.5602   0.33350   2596.00   95.6000   10.7869   0.00542   85.6172   1.94300   5.82609   10.7447   0.04215   7.77677   1.0000000
 57  1    87.2882   0.32540   2558.00   111.200   10.7453   0.00542   87.2231   0.06503   0.19983   10.7439   0.00140   0.25778   1.0000000
 58  1    86.0727   0.00000   300.000   1.00000   10.4093   0.00301   86.4012   -0.3285       INF   10.4152   -0.0059   1.96178   1.0000000
 59  1    97.9519   0.09650   2064.00   104.800   10.4707   0.00361   96.9746   0.97726   10.1270   10.4527   0.01803   4.98970   1.0000000
 60  1    96.6231   0.14490   1857.00   11.0000   10.4611   0.00241   95.8077   0.81539   5.62727   10.4461   0.01499   6.22083   1.0000000
 61  1    95.9346   0.05390   1766.00   87.0000   10.4370   0.00301   96.3805   -0.4459   8.27188   10.4451   -0.0081   2.70259   1.0000000
 62  1    94.7072   0.02230   1568.00   119.200   10.4352   0.00241   94.8685   -0.1613   7.23321   10.4381   -0.0029   1.21978   1.0000000
 63  1    100.786   0.13650   2345.00   66.3000   10.4400   0.00241   100.940   -0.1544   1.13111   10.4428   -0.0028   1.16910   1.0000000
 64  1    102.933   0.27910   2657.00   81.6000   10.4472   0.00301   103.095   -0.1625   0.58233   10.4502   -0.0030   0.98722   1.0000000
 65  1    99.8939   0.19860   2206.00   110.700   10.4520   0.00241   99.1458   0.74812   3.76698   10.4384   0.01368   5.67725   1.0000000
 66  1    99.4396   0.47720   2371.00   69.5000   10.4508   0.00241   100.559   -1.1197   2.34637   10.4715   -0.0206   8.56735   1.0000000
 67  1    100.458   0.17530   2555.00   62.2000   10.4550   0.00241   101.834   -1.3755   7.84661   10.4805   -0.0254   10.5580   1.0000000
 68  1    100.049   0.16180   2426.00   56.3000   10.4587   0.00181   100.583   -0.5333   3.29620   10.4685   -0.0098   5.44710   1.0000000
 69  1    103.518   0.40420   2746.00   106.700   10.4803   0.00301   102.027   1.49139   3.68974   10.4528   0.02754   9.14758   1.0000000
 70  1    104.686   0.25690   2889.00   141.600   10.4520   0.00241   104.730   -0.0439   0.17097   10.4528  -0.00080   0.33414   1.0000000
 71  1    105.781   0.28360   3028.00   130.200   10.4550   0.00301   105.703   0.07780   0.27435   10.4536   0.00143   0.47350   1.0000000
 72  1    106.169   0.35290   3054.00   114.200   10.4352   0.00241   107.005   -0.8364   2.37004   10.4504   -0.0152   6.32574   1.0000000
 73  1    106.992   0.38770   3227.00   98.9000   10.4761   0.00361   106.189   0.80292   2.07098   10.4613   0.01483   4.10393   1.0000000
 74  1    120.432   0.18290   1640.00   68.8000   10.0461   0.00241   119.259   1.17356   6.41641   10.0289   0.01719   7.13616   1.0000000
 75  1    119.949   0.16270   1564.00   131.600   10.0311   0.00241   119.664   0.28510   1.75228   10.0269   0.00416   1.72614   1.0000000
 76  1    123.144   0.39270   2044.00   69.8000   10.0395   0.00241   123.021   0.12286   0.31285   10.0377   0.00180   0.74747   1.0000000
 77  1    121.906   0.32560   1865.00   66.1000   10.0208   0.00181   122.832   -0.9262   2.84462   10.0343   -0.0135   7.46568   1.0000000
 78  1    120.651   0.07640   1702.00   76.3000   10.0239   0.00181   121.289   -0.6380   8.35119   10.0332   -0.0093   5.14674   1.0000000
 79  1    112.958   0.00000   300.000   1.00000   9.96845   0.00120   114.161   -1.2035       INF   9.98550   -0.0171   14.1583   1.0000000
 80  1    125.651   0.47160   2272.00   94.1000   10.0124   0.00181   126.758   -1.1071   2.34753   10.0285   -0.0160   8.88249   1.0000000
 81  1    127.198   0.58910   2590.00   85.5000   10.0118   0.00181   129.417   -2.2185   3.76596   10.0441   -0.0323   17.8626   1.0000000
 82  1    129.307   1.47550   2976.00   112.000   10.0467   0.00241   130.196   -0.8891   0.60255   10.0598   -0.0131   5.43971   1.0000000
 83  1    126.107   0.58340   2539.00   116.200   10.0431   0.00241   126.844   -0.7368   1.26300   10.0540   -0.0108   4.50063   1.0000000
 84  1    113.189   0.00000   300.000   1.00000   9.97869   0.00120   113.437   -0.2488       INF   9.98222   -0.0035   2.93364   1.0000000
 85  1    126.253   0.13940   1999.00   93.7000   9.98531   0.00181   126.406   -0.1526   1.09439   9.98748   -0.0022   1.20143   1.0000000
 86  1    128.027   0.24780   2240.00   83.8000   10.0016   0.00181   127.248   0.77858   3.14197   9.99044   0.01114   6.16342   1.0000000
 87  1    116.140   0.00000   300.000   1.00000   9.94617   0.00181   115.751   0.38834       INF   9.94077   0.00540   2.98933   1.0000000
 88  1    116.108   0.00000   300.000   1.00000   9.94376   0.00120   115.924   0.18312       INF   9.94121   0.00255   2.11333   1.0000000
 89  1    78.2719   0.00000   300.000   1.00000   10.5550   0.00241   78.5968   -0.3250       INF   10.5613   -0.0063   2.62524   1.0000000
 90  1    79.5902   0.00000   300.000   1.00000   10.5502   0.00181   78.8451   0.74507       INF   10.5358   0.01438   7.96030   1.0000000
 91  1    84.7933   0.00000   1495.00   0.00000   10.6773   0.00181   81.8124   2.98082       INF   10.6164   0.06084   33.6740   1.0000000
 92  1    95.8402   0.07130   1988.00   89.5000   10.4978   0.00181   94.9038   0.93642   13.1335   10.4803   0.01753   9.70491   1.0000000
 93  1    96.2599   0.18090   2034.00   69.8000   10.4960   0.00241   95.3749   0.88507   4.89260   10.4794   0.01656   6.87486   1.0000000
 94  1    93.6379   0.10920   1577.00   124.000   10.4767   0.00181   92.6848   0.95309   8.72797   10.4591   0.01766   9.77565   1.0000000
 95  1    93.2074   0.06760   1424.00   104.700   10.4580   0.00181   92.4504   0.75697   11.1977   10.4441   0.01390   7.69583   1.0000000
 96  1    94.9564   0.12590   1677.00   111.900   10.4737   0.00241   93.6595   1.29694   10.3014   10.4498   0.02395   9.94153   1.0000000
 97  1    94.9968   0.12640   1848.00   95.1000   10.4912   0.00181   94.1158   0.88094   6.96943   10.4747   0.01645   9.10419   1.0000000
 98  1    96.5191   0.25380   2117.00   83.3000   10.5050   0.00181   95.5723   0.94685   3.73068   10.4872   0.01779   9.84955   1.0000000
 99  1    97.2071   0.20250   2247.00   101.400   10.5044   0.00181   96.6649   0.54218   2.67745   10.4942   0.01020   5.64822   1.0000000
100  1    96.7316   0.19460   2254.00   80.6000   10.5171   0.00181   96.0541   0.67749   3.48145   10.5042   0.01283   7.10145   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    95.7009   0.16150   2315.00   73.2000   10.5255   0.00181   96.1091   -0.4082   2.52776   10.5333   -0.0078   4.32115   1.0000000
102  1    95.5797   0.29150   2421.00   65.9000   10.5321   0.00241   96.6278   -1.0481   3.59555   10.5523   -0.0202   8.37573   1.0000000
103  1    95.6143   0.23060   2522.00   72.3000   10.5490   0.00241   96.5755   -0.9612   4.16818   10.5676   -0.0187   7.74704   1.0000000
104  1    99.4972   0.29890   2812.00   141.400   10.5381   0.00241   99.5070   -0.0098   0.03277   10.5383  -0.00019   0.07878   1.0000000
105  1    84.9652   0.00000   300.000   1.00000   10.4623   0.00181   83.4917   1.47356       INF   10.4352   0.02703   14.9625   1.0000000
106  1    86.9021   0.00000   300.000   1.00000   10.3870   0.00361   87.6497   -0.7476       INF   10.4003   -0.0133   3.68348   1.0000000
107  1    89.6533   0.00000   300.000   1.00000   10.3388   0.00241   90.4012   -0.7479       INF   10.3518   -0.0130   5.38429   1.0000000
108  1    96.9854   0.11910   1570.00   112.400   10.3737   0.00241   98.3155   -1.3302   11.1686   10.3973   -0.0236   9.78554   1.0000000
109  1    98.1540   0.08420   1774.00   73.6000   10.3780   0.00301   99.7377   -1.5838   18.8095   10.4061   -0.0282   9.35092   1.0000000
110  1    96.9352   0.00000   1942.00   81.2000   10.4701   0.00241   96.0122   0.92303       INF   10.4531   0.01703   7.07123   1.0000000
111  1    95.7071   0.21520   2032.00   86.6000   10.4918   0.00241   95.5831   0.12405   0.57642   10.4895   0.00232   0.96442   1.0000000
112  1    99.5253   0.21240   1937.00   87.5000   10.4123   0.00301   99.1391   0.38617   1.81812   10.4054   0.00693   2.30036   1.0000000
113  1    97.0770   0.33470   2187.00   104.500   10.5002   0.00241   96.3988   0.67822   2.02634   10.4875   0.01273   5.28373   1.0000000
114  1    87.3702   0.00000   300.000   1.00000   10.3737   0.00241   88.3992   -1.0290       INF   10.3920   -0.0182   7.56017   1.0000000
115  1    100.672   0.00000   2486.00   125.000   10.4069   0.00482   103.927   -3.2555       INF   10.4660   -0.0592   12.2857   1.0000000
116  1    100.704   0.00000   2262.00   107.000   10.4478   0.00301   99.8333   0.87102       INF   10.4319   0.01587   5.27217   1.0000000
117  1    100.307   0.23310   2238.00   137.000   10.4382   0.00361   100.165   0.14251   0.61137   10.4356   0.00259   0.71685   1.0000000
118  1    92.5792   0.00000   300.000   1.00000   10.2918   0.00120   93.1546   -0.5754       INF   10.3016   -0.0097   8.06772   1.0000000
119  1    103.334   0.00000   300.000   1.00000   10.1449   0.00120   102.238   1.09541       INF   10.1280   0.01694   14.0688   1.0000000
120  1    105.307   0.00000   300.000   1.00000   10.1292   0.00120   103.250   2.05741       INF   10.0978   0.03143   26.0956   1.0000000
121  1    113.107   0.22800   1735.00   69.4000   10.1491   0.00120   113.233   -0.1258   0.55183   10.1511   -0.0020   1.62637   1.0000000
122  1    114.567   0.15890   1975.00   102.400   10.1696   0.00181   113.889   0.67837   4.26915   10.1589   0.01065   5.89368   1.0000000
123  1    113.340   0.20610   1860.00   85.2000   10.1678   0.00241   113.062   0.27731   1.34553   10.1634   0.00436   1.80888   1.0000000
124  1    119.746   0.33830   1810.00   81.0000   10.0546   0.00181   120.079   -0.3324   0.98246   10.0595   -0.0049   2.72276   1.0000000
125  1    110.259   0.00000   300.000   1.00000   10.0214   0.00181   110.458   -0.1987       INF   10.0243   -0.0029   1.59839   1.0000000
126  1    123.422   1.02570   2326.00   1.00000   10.0865   0.00181   122.172   1.24969   1.21837   10.0678   0.01869   10.3426   1.0000000
127  1    121.487   0.38600   2273.00   64.8000   10.1015   0.00120   120.739   0.74769   1.93702   10.0902   0.01130   9.37895   1.0000000
128  1    122.164   0.60390   2445.00   83.8000   10.1112   0.00241   121.518   0.64561   1.06906   10.1014   0.00981   4.07147   1.0000000
129  1    121.996   0.80370   2430.00   92.8000   10.1052   0.00181   121.791   0.20498   0.25504   10.1020   0.00311   1.72086   1.0000000
130  1    110.753   0.00000   300.000   1.00000   10.0082   0.00120   111.373   -0.6203       INF   10.0172   -0.0090   7.44140   1.0000000
131  1    126.534   0.10270   2386.00   97.8000   10.0377   0.00181   125.955   0.57929   5.64063   10.0292   0.00846   4.68011   1.0000000

  FITTING STATISTICS FOR 2 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-3.256


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0     q
    Gamm0:     100.0      98.4
    q    :      98.4     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0     q
    Gamm0:   0.00757   0.01336
    q    :   0.01336   0.02435

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/tange_vinet-unit-theta_fixed/stage2.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6691           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30803           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.15(9)           :Gruneisen parameter at Tref,Pref
       q:  0.82(16)          :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


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


EOSFIT-7.6>fit
     131 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.6691           :Reference pressure volume: units are cm^3/mol
      K0:  136.573           :Bulk modulus: units are GPa
      Kp:  6.30803           :dK/dP: dimensionless
     Kpp: -0.0844            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.15(9)           :Gruneisen parameter at Tref,Pref
       q:  0.82(16)          :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.58980         -0.07930          0.06520          -1.22
 K0      1       150.99315         14.42031          9.27995           1.55
 Kp      1         5.74724         -0.56079          0.32743          -1.71
 Kpp     0        -0.05755  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.98227         -0.16284          0.13401          -1.22
 q       1         0.64611         -0.17754          0.23429          -0.76
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.59702          0.00722          0.06287           0.11
 K0      1       150.47906         -0.51408          9.80138          -0.05
 Kp      1         5.80170          0.05446          0.30037           0.18
 Kpp     0        -0.05939  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.98965          0.00738          0.14061           0.05
 q       1         0.64343         -0.00268          0.27297          -0.01
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.59697         -0.00005          0.05548          -0.00
 K0      1       150.48715          0.00809          8.62896           0.00
 Kp      1         5.80143         -0.00026          0.26642          -0.00
 Kpp     0        -0.05938  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.98944         -0.00021          0.12332          -0.00
 q       1         0.64307         -0.00036          0.23798          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        13.59697         -0.00005          0.05548          -0.00
 K0      1       150.48715          0.00809          8.62896           0.00
 Kp      1         5.80143         -0.00026          0.26642          -0.00
 Kpp     0        -0.05938  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       420.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         1.98944         -0.00021          0.12332          -0.00
 q       1         0.64307         -0.00036          0.23798          -0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE 131 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    10.7000   0.20000   298.000   1.00000   12.8350   0.00060   10.2431   0.45686   2.28430   12.8069   0.02806   46.5978   1.0000000
  2  1    11.4000   0.20000   298.000   1.00000   12.7844   0.00120   11.0713   0.32872   1.64362   12.7647   0.01973   16.3841   1.0000000
  3  1    12.0000   0.20000   298.000   1.00000   12.7525   0.00060   11.6046   0.39542   1.97711   12.7291   0.02335   38.7669   1.0000000
  4  1    14.3000   0.20000   298.000   1.00000   12.6224   0.00060   13.8674   0.43263   2.16316   12.5985   0.02394   39.7566   1.0000000
  5  1    16.0000   0.20000   298.000   1.00000   12.5194   0.00060   15.7651   0.23489   1.17444   12.5070   0.01239   20.5664   1.0000000
  6  1    17.4000   0.20000   298.000   1.00000   12.4411   0.00060   17.2741   0.12591   0.62954   12.4347   0.00640   10.6229   1.0000000
  7  1    18.9000   0.20000   298.000   1.00000   12.3731   0.00120   18.6343   0.26574   1.32871   12.3601   0.01303   10.8185   1.0000000
  8  1    20.5000   0.20000   298.000   1.00000   12.2852   0.00060   20.4610   0.03896   0.19481   12.2833   0.00183   3.04529   1.0000000
  9  1    21.7000   0.20000   298.000   1.00000   12.2195   0.00060   21.8779   -0.1779   0.88926   12.2276   -0.0081   13.4908   1.0000000
 10  1    22.8000   0.20000   298.000   1.00000   12.1647   0.00060   23.0966   -0.2966   1.48316   12.1779   -0.0132   21.9204   1.0000000
 11  1    24.3000   0.20000   298.000   1.00000   12.0907   0.00120   24.7977   -0.4977   2.48836   12.1120   -0.0214   17.7602   1.0000000
 12  1    25.7000   0.20000   298.000   1.00000   12.0130   0.00060   26.6505   -0.9505   4.75235   12.0524   -0.0395   65.5537   1.0000000
 13  1    28.1000   0.20000   298.000   1.00000   11.9010   0.00482   29.4516   -1.3516   6.75788   11.9542   -0.0533   11.0564   1.0000000
 14  1    29.4000   0.20000   298.000   1.00000   11.8570   0.00120   30.5944   -1.1944   5.97217   11.9030   -0.0460   38.1635   1.0000000
 15  1    30.8000   0.20000   298.000   1.00000   11.7932   0.00120   32.2993   -1.4993   7.49664   11.8492   -0.0560   46.5194   1.0000000
 16  1    41.2640   0.00000   300.000   1.00000   11.4740   0.00120   41.7063   -0.4423       INF   11.4879   -0.0139   11.5667   1.0000000
 17  1    47.7627   0.17530   1759.00   47.1000   11.6041   0.00361   48.6371   -0.8744   4.98818   11.6333   -0.0293   8.10520   1.0000000
 18  1    41.4637   0.00000   300.000   1.00000   11.4818   0.00241   41.4574   0.00635       INF   11.4816   0.00020   0.08354   1.0000000
 19  1    52.7597   0.00000   2038.00   51.9700   11.5475   0.00241   52.5130   0.24677       INF   11.5395   0.00794   3.29708   1.0000000
 20  1    53.2482   0.00000   2117.00   80.2700   11.5956   0.00181   51.6451   1.60306       INF   11.5434   0.05224   28.9178   1.0000000
 21  1    45.8952   0.00000   300.000   1.00000   11.3704   0.00060   45.0941   0.80107       INF   11.3467   0.02372   39.3845   1.0000000
 22  1    52.5287   0.19390   1818.00   45.4000   11.4987   0.00361   52.3468   0.18193   0.93829   11.4929   0.00573   1.58493   1.0000000
 23  1    51.7554   0.19780   1485.00   65.4000   11.5198   0.00241   49.1188   2.63666   13.3299   11.4373   0.08248   34.2393   1.0000000
 24  1    53.4857   0.02980   1519.00   56.8000   11.4354   0.00120   52.0772   1.40842   47.2623   11.3928   0.04265   35.4080   1.0000000
 25  1    55.2250   0.08050   1632.00   167.600   11.4276   0.00181   53.2051   2.01988   25.0917   11.3670   0.06060   33.5436   1.0000000
 26  1    55.0323   0.20950   1752.00   134.400   11.4439   0.00181   53.5995   1.43285   6.83938   11.4004   0.04349   24.0736   1.0000000
 27  1    55.7346   0.21000   1922.00   99.9000   11.4017   0.00120   56.3024   -0.5678   2.70378   11.4188   -0.0171   14.2090   1.0000000
 28  1    56.0703   0.24590   2205.00   94.9000   11.4108   0.00181   58.1922   -2.1219   8.62927   11.4756   -0.0649   35.9148   1.0000000
 29  1    47.8948   0.00000   300.000   1.00000   11.2981   0.00181   47.5652   0.32966       INF   11.2887   0.00944   5.22698   1.0000000
 30  1    59.8178   1.79250   2503.00   117.300   11.4740   0.00120   58.4273   1.39056   0.77576   11.4314   0.04263   35.3938   1.0000000
 31  1    56.3606   0.00000   2338.00   141.400   11.4794   0.00181   56.9770   -0.6164       INF   11.4987   -0.0193   10.6641   1.0000000
 32  1    57.5786   0.00000   2012.00   106.200   11.3921   0.00361   57.3208   0.25780       INF   11.3844   0.00768   2.12547   1.0000000
 33  1    60.5985   0.61530   2575.00   137.400   11.4348   0.00241   60.2605   0.33794   0.54923   11.4246   0.01024   4.25002   1.0000000
 34  1    64.2166   0.29990   3188.00   198.400   11.4366   0.00181   64.9505   -0.7339   2.44703   11.4590   -0.0223   12.3617   1.0000000
 35  1    66.3664   2.61630   3399.00   220.600   11.4264   0.00241   66.9258   -0.5593   0.21379   11.4433   -0.0169   7.01026   1.0000000
 36  1    60.8415   0.22430   2486.00   117.200   11.3638   0.00181   61.9516   -1.1101   4.94904   11.3966   -0.0328   18.1704   1.0000000
 37  1    59.8406   0.36830   2375.00   116.100   11.3457   0.00120   61.7087   -1.8681   5.07220   11.4008   -0.0551   45.7403   1.0000000
 38  1    55.4330   0.23860   1892.00   115.100   11.3746   0.00181   56.9794   -1.5464   6.48113   11.4209   -0.0463   25.6413   1.0000000
 39  1    54.0088   0.06230   1578.00   102.100   11.3879   0.00181   54.1058   -0.0970   1.55668   11.3908   -0.0029   1.60473   1.0000000
 40  1    54.0102   0.07230   1450.00   132.200   11.3668   0.00241   53.8267   0.18351   2.53817   11.3614   0.00542   2.25071   1.0000000
 41  1    53.1036   0.05400   1324.00   323.000   11.3541   0.00361   53.2836   -0.1799   3.33186   11.3594   -0.0053   1.46748   1.0000000
 42  1    74.5582   0.00000   300.000   1.00000   10.6333   0.00000   75.1377   -0.5795       INF   10.6452   -0.0119       INF   1.0000000
 43  1    80.9147   0.05200   1441.00   63.3000   10.7513   0.00241   78.1739   2.74080   52.7077   10.6929   0.05839   24.2384   1.0000000
 44  1    86.0852   0.20700   2104.00   58.2000   10.6827   0.00422   86.6423   -0.5571   2.69130   10.6943   -0.0116   2.75730   1.0000000
 45  1    87.3474   0.35210   2347.00   89.0000   10.6905   0.00542   88.1909   -0.8436   2.39582   10.7082   -0.0177   3.26172   1.0000000
 46  1    88.4302   0.15740   2496.00   103.800   10.6851   0.00301   89.6320   -1.2018   7.63545   10.7102   -0.0251   8.35039   1.0000000
 47  1    84.4279   0.09710   1797.00   68.8000   10.6742   0.00301   84.6195   -0.1916   1.97351   10.6782   -0.0040   1.32137   1.0000000
 48  1    83.7653   0.06020   1696.00   96.2000   10.6670   0.00361   84.1702   -0.4049   6.72553   10.6754   -0.0084   2.32184   1.0000000
 49  1    81.8676   0.08840   1448.00   134.500   10.6893   0.00301   81.1435   0.72404   8.19055   10.6742   0.01511   5.01657   1.0000000
 50  1    84.6540   0.29980   1934.00   69.9000   10.6953   0.00301   84.6917   -0.0377   0.12559   10.6961  -0.00079   0.26130   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    85.2337   0.09740   2013.00   70.3000   10.6923   0.00422   85.4603   -0.2266   2.32642   10.6971   -0.0047   1.12572   1.0000000
 52  1    85.5269   0.10540   2084.00   66.4000   10.6983   0.00361   85.7345   -0.2076   1.96953   10.7027   -0.0044   1.20592   1.0000000
 53  1    85.7756   0.15820   2153.00   65.0000   10.7062   0.00361   85.9078   -0.1322   0.83581   10.7089   -0.0028   0.77096   1.0000000
 54  1    87.2338   0.28690   2409.00   76.8000   10.7176   0.00301   87.3917   -0.1579   0.55041   10.7209   -0.0033   1.10980   1.0000000
 55  1    87.2668   0.25650   2468.00   78.5000   10.7224   0.00482   87.6312   -0.3644   1.42058   10.7302   -0.0077   1.60618   1.0000000
 56  1    87.5602   0.33350   2596.00   95.6000   10.7869   0.00542   85.6518   1.90840   5.72234   10.7455   0.04133   7.62580   1.0000000
 57  1    87.2882   0.32540   2558.00   111.200   10.7453   0.00542   87.2697   0.01844   0.05667   10.7449   0.00039   0.07267   1.0000000
 58  1    86.0727   0.00000   300.000   1.00000   10.4093   0.00301   86.7776   -0.7049       INF   10.4221   -0.0128   4.26594   1.0000000
 59  1    97.9519   0.09650   2064.00   104.800   10.4707   0.00361   97.0926   0.85928   8.90449   10.4547   0.01596   4.41591   1.0000000
 60  1    96.6231   0.14490   1857.00   11.0000   10.4611   0.00241   95.9614   0.66170   4.56658   10.4488   0.01225   5.08459   1.0000000
 61  1    95.9346   0.05390   1766.00   87.0000   10.4370   0.00301   96.5421   -0.6075   11.2707   10.4481   -0.0112   3.71167   1.0000000
 62  1    94.7072   0.02230   1568.00   119.200   10.4352   0.00241   95.0655   -0.3583   16.0679   10.4417   -0.0066   2.73332   1.0000000
 63  1    100.786   0.13650   2345.00   66.3000   10.4400   0.00241   100.996   -0.2105   1.54203   10.4438   -0.0039   1.60262   1.0000000
 64  1    102.933   0.27910   2657.00   81.6000   10.4472   0.00301   103.095   -0.1624   0.58195   10.4502   -0.0030   0.99103   1.0000000
 65  1    99.8939   0.19860   2206.00   110.700   10.4520   0.00241   99.2314   0.66249   3.33580   10.4398   0.01219   5.05925   1.0000000
 66  1    99.4396   0.47720   2371.00   69.5000   10.4508   0.00241   100.614   -1.1741   2.46034   10.4726   -0.0218   9.03095   1.0000000
 67  1    100.458   0.17530   2555.00   62.2000   10.4550   0.00241   101.855   -1.3966   7.96673   10.4810   -0.0259   10.7690   1.0000000
 68  1    100.049   0.16180   2426.00   56.3000   10.4587   0.00181   100.629   -0.5795   3.58167   10.4694   -0.0107   5.94911   1.0000000
 69  1    103.518   0.40420   2746.00   106.700   10.4803   0.00301   102.017   1.50100   3.71351   10.4525   0.02783   9.24323   1.0000000
 70  1    104.686   0.25690   2889.00   141.600   10.4520   0.00241   104.687   -0.0014   0.00549   10.4521  -0.00003   0.01069   1.0000000
 71  1    105.781   0.28360   3028.00   130.200   10.4550   0.00301   105.635   0.14593   0.51455   10.4524   0.00268   0.89094   1.0000000
 72  1    106.169   0.35290   3054.00   114.200   10.4352   0.00241   106.928   -0.7594   2.15186   10.4490   -0.0139   5.76277   1.0000000
 73  1    106.992   0.38770   3227.00   98.9000   10.4761   0.00361   106.087   0.90559   2.33581   10.4594   0.01676   4.63867   1.0000000
 74  1    120.432   0.18290   1640.00   68.8000   10.0461   0.00241   119.177   1.25543   6.86404   10.0275   0.01866   7.74585   1.0000000
 75  1    119.949   0.16270   1564.00   131.600   10.0311   0.00241   119.577   0.37280   2.29135   10.0256   0.00552   2.29070   1.0000000
 76  1    123.144   0.39270   2044.00   69.8000   10.0395   0.00241   122.881   0.26276   0.66912   10.0356   0.00390   1.61964   1.0000000
 77  1    121.906   0.32560   1865.00   66.1000   10.0208   0.00181   122.697   -0.7906   2.42817   10.0325   -0.0117   6.46325   1.0000000
 78  1    120.651   0.07640   1702.00   76.3000   10.0239   0.00181   121.177   -0.5258   6.88263   10.0316   -0.0078   4.30373   1.0000000
 79  1    112.958   0.00000   300.000   1.00000   9.96845   0.00120   114.114   -1.1559       INF   9.98514   -0.0167   13.8550   1.0000000
 80  1    125.651   0.47160   2272.00   94.1000   10.0124   0.00181   126.563   -0.9124   1.93479   10.0258   -0.0134   7.41712   1.0000000
 81  1    127.198   0.58910   2590.00   85.5000   10.0118   0.00181   129.182   -1.9834   3.36682   10.0410   -0.0292   16.1650   1.0000000
 82  1    129.307   1.47550   2976.00   112.000   10.0467   0.00241   129.941   -0.6342   0.42979   10.0562   -0.0094   3.92221   1.0000000
 83  1    126.107   0.58340   2539.00   116.200   10.0431   0.00241   126.643   -0.5361   0.91901   10.0511   -0.0080   3.31450   1.0000000
 84  1    113.189   0.00000   300.000   1.00000   9.97869   0.00120   113.403   -0.2147       INF   9.98179   -0.0031   2.57812   1.0000000
 85  1    126.253   0.13940   1999.00   93.7000   9.98531   0.00181   126.217   0.03590   0.25756   9.98479   0.00052   0.28716   1.0000000
 86  1    128.027   0.24780   2240.00   83.8000   10.0016   0.00181   127.047   0.97987   3.95426   9.98737   0.01420   7.86264   1.0000000
 87  1    116.140   0.00000   300.000   1.00000   9.94617   0.00181   115.673   0.46637       INF   9.93955   0.00661   3.66026   1.0000000
 88  1    116.108   0.00000   300.000   1.00000   9.94376   0.00120   115.843   0.26450       INF   9.94001   0.00375   3.11180   1.0000000
 89  1    78.2719   0.00000   300.000   1.00000   10.5550   0.00241   79.0516   -0.7797       INF   10.5704   -0.0153   6.37008   1.0000000
 90  1    79.5902   0.00000   300.000   1.00000   10.5502   0.00181   79.2977   0.29248       INF   10.5445   0.00571   3.16089   1.0000000
 91  1    84.7933   0.00000   1495.00   0.00000   10.6773   0.00181   82.0906   2.70267       INF   10.6218   0.05544   30.6867   1.0000000
 92  1    95.8402   0.07130   1988.00   89.5000   10.4978   0.00181   95.0442   0.79601   11.1642   10.4828   0.01500   8.30236   1.0000000
 93  1    96.2599   0.18090   2034.00   69.8000   10.4960   0.00241   95.5059   0.75400   4.16804   10.4818   0.01420   5.89302   1.0000000
 94  1    93.6379   0.10920   1577.00   124.000   10.4767   0.00181   92.8963   0.74159   6.79114   10.4629   0.01385   7.66733   1.0000000
 95  1    93.2074   0.06760   1424.00   104.700   10.4580   0.00181   92.6829   0.52446   7.75828   10.4483   0.00972   5.37795   1.0000000
 96  1    94.9564   0.12590   1677.00   111.900   10.4737   0.00241   93.8512   1.10527   8.77895   10.4531   0.02057   8.53726   1.0000000
 97  1    94.9968   0.12640   1848.00   95.1000   10.4912   0.00181   94.2809   0.71583   5.66320   10.4777   0.01345   7.44721   1.0000000
 98  1    96.5191   0.25380   2117.00   83.3000   10.5050   0.00181   95.6896   0.82951   3.26834   10.4893   0.01568   8.67662   1.0000000
 99  1    97.2071   0.20250   2247.00   101.400   10.5044   0.00181   96.7569   0.45017   2.22307   10.4959   0.00851   4.71283   1.0000000
100  1    96.7316   0.19460   2254.00   80.6000   10.5171   0.00181   96.1476   0.58395   3.00079   10.5060   0.01111   6.14970   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    95.7009   0.16150   2315.00   73.2000   10.5255   0.00181   96.1926   -0.4917   3.04448   10.5349   -0.0094   5.22698   1.0000000
102  1    95.5797   0.29150   2421.00   65.9000   10.5321   0.00241   96.6915   -1.1118   3.81410   10.5536   -0.0215   8.91812   1.0000000
103  1    95.6143   0.23060   2522.00   72.3000   10.5490   0.00241   96.6218   -1.0075   4.36904   10.5686   -0.0196   8.14492   1.0000000
104  1    99.4972   0.29890   2812.00   141.400   10.5381   0.00241   99.4938   0.00342   0.01144   10.5381   0.00007   0.02732   1.0000000
105  1    84.9652   0.00000   300.000   1.00000   10.4623   0.00181   83.8997   1.06557       INF   10.4425   0.01979   10.9549   1.0000000
106  1    86.9021   0.00000   300.000   1.00000   10.3870   0.00361   88.0117   -1.1097       INF   10.4070   -0.0200   5.54133   1.0000000
107  1    89.6533   0.00000   300.000   1.00000   10.3388   0.00241   90.7300   -1.0767       INF   10.3577   -0.0189   7.86145   1.0000000
108  1    96.9854   0.11910   1570.00   112.400   10.3737   0.00241   98.4842   -1.4989   12.5848   10.4006   -0.0268   11.1308   1.0000000
109  1    98.1540   0.08420   1774.00   73.6000   10.3780   0.00301   99.8730   -1.7190   20.4161   10.4088   -0.0308   10.2368   1.0000000
110  1    96.9352   0.00000   1942.00   81.2000   10.4701   0.00241   96.1528   0.78233       INF   10.4556   0.01453   6.03357   1.0000000
111  1    95.7071   0.21520   2032.00   86.6000   10.4918   0.00241   95.7133   -0.0062   0.02889   10.4919  -0.00012   0.04870   1.0000000
112  1    99.5253   0.21240   1937.00   87.5000   10.4123   0.00301   99.2601   0.26511   1.24815   10.4075   0.00479   1.59153   1.0000000
113  1    97.0770   0.33470   2187.00   104.500   10.5002   0.00241   96.5014   0.57561   1.71979   10.4893   0.01086   4.50815   1.0000000
114  1    87.3702   0.00000   300.000   1.00000   10.3737   0.00241   88.7524   -1.3822       INF   10.3985   -0.0248   10.2951   1.0000000
115  1    100.672   0.00000   2486.00   125.000   10.4069   0.00482   103.947   -3.2753       INF   10.4667   -0.0599   12.4274   1.0000000
116  1    100.704   0.00000   2262.00   107.000   10.4478   0.00301   99.9071   0.79720       INF   10.4332   0.01462   4.85473   1.0000000
117  1    100.307   0.23310   2238.00   137.000   10.4382   0.00361   100.240   0.06715   0.28806   10.4369   0.00123   0.34021   1.0000000
118  1    92.5792   0.00000   300.000   1.00000   10.2918   0.00120   93.4476   -0.8685       INF   10.3067   -0.0149   12.3577   1.0000000
119  1    103.334   0.00000   300.000   1.00000   10.1449   0.00120   102.398   0.93548       INF   10.1302   0.01472   12.2184   1.0000000
120  1    105.307   0.00000   300.000   1.00000   10.1292   0.00120   103.394   1.91372       INF   10.0995   0.02974   24.6893   1.0000000
121  1    113.107   0.22800   1735.00   69.4000   10.1491   0.00120   113.231   -0.1236   0.54189   10.1511   -0.0019   1.61845   1.0000000
122  1    114.567   0.15890   1975.00   102.400   10.1696   0.00181   113.868   0.69940   4.40152   10.1585   0.01111   6.14706   1.0000000
123  1    113.340   0.20610   1860.00   85.2000   10.1678   0.00241   113.057   0.28288   1.37255   10.1633   0.00450   1.86748   1.0000000
124  1    119.746   0.33830   1810.00   81.0000   10.0546   0.00181   119.983   -0.2369   0.70036   10.0581   -0.0036   1.96843   1.0000000
125  1    110.259   0.00000   300.000   1.00000   10.0214   0.00181   110.478   -0.2192       INF   10.0247   -0.0032   1.79529   1.0000000
126  1    123.422   1.02570   2326.00   1.00000   10.0865   0.00181   122.037   1.38519   1.35049   10.0655   0.02096   11.6037   1.0000000
127  1    121.487   0.38600   2273.00   64.8000   10.1015   0.00120   120.623   0.86367   2.23749   10.0883   0.01320   10.9634   1.0000000
128  1    122.164   0.60390   2445.00   83.8000   10.1112   0.00241   121.386   0.77790   1.28813   10.0992   0.01195   4.96106   1.0000000
129  1    121.996   0.80370   2430.00   92.8000   10.1052   0.00181   121.656   0.33981   0.42280   10.0999   0.00521   2.88587   1.0000000
130  1    110.753   0.00000   300.000   1.00000   10.0082   0.00120   111.377   -0.6242       INF   10.0174   -0.0092   7.62668   1.0000000
131  1    126.534   0.10270   2386.00   97.8000   10.0377   0.00181   125.769   0.76489   7.44783   10.0264   0.01131   6.25791   1.0000000

  FITTING STATISTICS FOR 5 PARAMETERS FITTED TO 131 DATA:
      MAXIMUM DELTA-PRESSURE=-3.275


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0     q
    V0   :     100.0     -96.9      89.7      25.4      13.7
    K0   :     -96.9     100.0     -97.7     -41.3     -28.3
    Kp   :      89.7     -97.7     100.0      53.8      41.6
    Gamm0:      25.4     -41.3      53.8     100.0      96.6
    q    :      13.7     -28.3      41.6      96.6     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp        Gamm0     q
    V0   :   0.00308  -0.46393   0.01326   0.00174   0.00181
    K0   :  -0.46393  74.45900  -2.24631  -0.43966  -0.58172
    Kp   :   0.01326  -2.24631   0.07098   0.01767   0.02639
    Gamm0:   0.00174  -0.43966   0.01767   0.01521   0.02835
    q    :   0.00181  -0.58172   0.02639   0.02835   0.05663

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/miozzi-2020-eosfit-n2-double-volume-control/tange_vinet-unit-theta_fixed/stage3.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 14:09
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  13.60(6)          :Reference pressure volume: units are cm^3/mol
      K0:  150(9)            :Bulk modulus: units are GPa
      Kp:  5.8(3)            :dK/dP: dimensionless
     Kpp: -0.0594            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   300.00 K
 
   ThMGD:  420.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  1.99(12)          :Gruneisen parameter at Tref,Pref
       q:  0.6(2)            :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>