***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 13:28                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

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

***** Running macro

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


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


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/morard-unit/input.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/morard-unit/input.dat



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

Only data available is for V: This will be selected

           The title on the data file is:  FeS audit morard unchanged observations

  THE 146 LOADED DATA ARE AS FOLLOWS:
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
  1  1    29.5964   1.29360   1450.00   150.000   13.6915   0.00301
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
 51  1    58.8002   1.83120   1930.00   150.000   12.2296   0.00340
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372
<------------------------Observed Values-------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)
              GPA                                  CM^3/MOL
101  1    94.2592   2.52560   2550.00   150.000   11.3218   0.00436
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659

       Esds available for all 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


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):15.4
          VALUE OF K0    (    10.000):115.5
          VALUE OF Kp    (     4.000):4.99
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units as volume data
      K0:  115.500           :Bulk modulus: same units as pressure data
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :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>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:


*****WARNING: EoS must have a Pscale in kbar or GPa and a Vscale in cm3/mol set to get correct results.

    Reference temperature ( 298.0K):300

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

    Reference pressure volume: units as volume data:
                    VALUE OF V0    (    15.400):15.4
    Debye temperature in K:
                    VALUE OF ThMGD (   298.000):417
    Number of atoms per formula unit:
                    VALUE OF Natom (     1.000):2

*****INFORMATION*****

    Gamma0 is a refineable parameter in the thermal-pressure model, q is not defined for q-compromise

    Gruneisen parameter at Tref,Pref:
                    VALUE OF Gamm0 (     1.000):2.42

*****The results of the thermal pressure model depend on the EoS parameters

*****WARNING: EoS must have a Pscale in kbar or GPa and a Vscale in cm3/mol set to get correct results.

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units as volume data
      K0:  115.500           :Bulk modulus: same units as pressure data
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
 
  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:  15.4000           :Reference pressure volume: units as volume data
      K0:  115.500           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
 
  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:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/morard-unit/initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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Successfully opened file for eos
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     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/morard-unit/initial.eos


EOSFIT-7.6>list

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

  THE 146 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   27.0672   2.52927   1.95522   13.5247   0.16683   55.4624
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   26.8434   2.77392   2.00543   13.5635   0.18654   56.5367
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   26.7642   2.91684   1.98047   13.6002   0.19955   55.0206
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   26.2324   3.67253   2.31735   13.6371   0.25790   60.5854
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   30.6027   2.52505   2.31231   13.2282   0.14729   90.5846
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   30.7836   2.44756   2.07139   13.2578   0.14440   72.4694
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.7836   2.63433   2.00177   13.3012   0.15860   30.5543
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.7836   2.63433   2.00177   13.3012   0.15860   30.5543
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   40.7571   0.89470   0.86361   12.7690   0.04239   15.4479
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   41.1174   0.65199   0.56244   12.8040   0.03127   11.9065
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   41.2050   0.46858   0.37189   12.8423   0.02279   9.46056
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   40.7874   1.14172   0.83901   12.8641   0.05641   30.4336
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   40.6340   1.16933   0.81249   12.8971   0.05858   17.0744
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   40.7131   1.20450   0.79959   12.9147   0.06081   26.9319
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   40.9045   1.29409   0.79412   12.9438   0.06618   17.7158
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   41.3826   1.27302   0.71262   12.9761   0.06596   16.6656
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   44.8139   0.35423   0.33118   12.6195   0.01570   3.70421
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   44.6545   0.34484   0.29464   12.6582   0.01553   3.82373
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   44.7539   0.23694   0.18974   12.6833   0.01077   2.57198
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   43.8470   1.05391   0.76194   12.7303   0.04922   20.9264
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   44.3711   0.48786   0.31911   12.7797   0.02313   7.18821
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   44.0032   0.90400   0.55095   12.8145   0.04365   14.8372
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   43.5073   1.43176   0.82209   12.8469   0.07044   19.4700
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   43.7062   1.29602   0.70344   12.8781   0.06451   16.4394
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   43.3743   1.69345   0.88681   12.8981   0.08534   19.6992
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   43.5140   1.68453   0.83327   12.9305   0.08603   16.5509
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   42.5242   2.71499   1.27921   12.9641   0.14216   30.4786
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   43.0151   2.31919   1.03795   12.9993   0.12271   24.9009
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   54.8375   -0.6532   0.63051   12.2421   -0.0245   6.43063
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   54.8152   -0.5411   0.50068   12.2505   -0.0204   9.31044
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   54.9108   -0.6138   0.52445   12.2734   -0.0234   11.6967
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   54.9890   -0.7606   0.59830   12.3030   -0.0293   16.7806
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   54.5352   -0.3945   0.29724   12.3216   -0.0153   7.48420
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   54.5457   -0.3770   0.26194   12.3512   -0.0149   6.01645
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   54.3160   -0.0945   0.06093   12.3801   -0.0038   1.13547
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   54.1202   0.10008   0.06141   12.4022   0.00404   0.88047
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   54.1284   0.09268   0.05462   12.4211   0.00377   0.78597
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   53.8682   0.37483   0.21115   12.4426   0.01544   3.98497
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   54.0614   0.16876   0.09160   12.4625   0.00700   1.73707
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   54.1212   0.11467   0.05935   12.4883   0.00480   1.15591
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   53.7602   0.52905   0.25883   12.5190   0.02252   5.19509
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   53.3150   0.90926   0.42616   12.5484   0.03932   7.98823
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   59.0119   -1.0138   0.90064   12.1246   -0.0361   11.6997
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   59.0070   -0.9507   0.76126   12.1535   -0.0343   10.1099
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   59.7322   -1.6470   1.26224   12.1667   -0.0595   18.4850
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   59.8287   -1.7023   1.24074   12.1824   -0.0619   22.2418
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   60.2985   -2.0623   1.37926   12.2101   -0.0756   26.4002
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   60.6543   -2.3466   1.49122   12.2279   -0.0865   30.2848
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   60.6407   -2.1003   1.27134   12.2397   -0.0779   29.5783
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   59.8044   -1.1381   0.65350   12.2587   -0.0429   16.8747
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   60.0610   -1.2608   0.68853   12.2774   -0.0478   14.0672
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   60.3759   -1.5580   0.81112   12.3008   -0.0595   21.0876
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   60.5613   -1.6271   0.81846   12.3145   -0.0625   16.4876
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   61.2532   -2.1320   1.00985   12.3409   -0.0824   20.5515
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   61.1626   -1.8735   0.85565   12.3559   -0.0730   14.5103
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   61.4400   -2.0562   0.90218   12.3770   -0.0807   10.1289
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   63.5259   0.24499   0.21765   11.9258   0.00811   2.49222
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   63.5119   0.09048   0.07730   11.9417   0.00301   0.88463
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   63.9382   -0.4544   0.36067   11.9666   -0.0152   5.23807
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   64.3166   -0.8813   0.66404   11.9840   -0.0296   9.22712
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   64.7316   -1.3053   0.92867   12.0029   -0.0441   25.5587
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   65.1978   -1.7270   1.15504   12.0228   -0.0587   30.6930
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   65.3671   -1.8883   1.21733   12.0360   -0.0645   32.2260
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   65.3445   -1.8884   1.15090   12.0585   -0.0651   27.8373
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   65.2561   -1.7983   1.04602   12.0776   -0.0625   32.9376
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   65.1627   -1.6807   0.93497   12.0961   -0.0589   29.5334
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   65.1645   -1.7123   0.90735   12.1195   -0.0606   28.9984
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   65.0115   -1.4468   0.73189   12.1380   -0.0517   18.7563
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   65.3155   -1.5492   0.73381   12.1648   -0.0559   22.7244
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   65.4471   -1.5871   0.71389   12.1901   -0.0579   12.1753
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   65.4160   -1.4986   0.64483   12.2141   -0.0553   16.5761
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   65.2410   -1.0126   0.42544   12.2171   -0.0375   9.45177
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   64.8675   -0.6031   0.24311   12.2422   -0.0227   7.42590
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   64.5144   -0.4071   0.16192   12.2571   -0.0154   3.96219
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   85.1799   -1.4205   1.12741   11.3689   -0.0366   11.8121
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   85.3831   -1.5484   1.15693   11.3812   -0.0401   11.7137
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   84.4407   -0.5197   0.36681   11.3932   -0.0136   3.99231
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   85.2313   -0.9834   0.63395   11.4093   -0.0258   8.15905
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   85.2203   -0.8210   0.50732   11.4177   -0.0217   8.83776
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.9670   -0.5228   0.30813   11.4311   -0.0139   4.66264
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   84.6295   -0.1646   0.09272   11.4452   -0.0044   1.73540
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   84.1719   0.29162   0.15638   11.4621   0.00790   2.53895
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   84.0811   0.38838   0.19647   11.4831   0.01063   3.05847
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.9786   0.39317   0.18722   11.5095   0.01088   1.53332
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.9171   -0.5646   0.25916   11.5252   -0.0156   2.46033
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   85.4967   -1.1592   0.50861   11.5452   -0.0323   6.01832
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   85.0428   -0.3696   0.15383   11.5600   -0.0104   1.67052
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   85.2377   -0.6150   0.24791   11.5770   -0.0174   2.42775
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.9493   1.45932   0.99085   11.1901   0.03530   5.20270
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   92.6097   -0.1911   0.11262   11.2276   -0.0047   1.30263
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.8674   -1.0406   0.57529   11.2368   -0.0254   10.7027
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.9962   -1.1837   0.75225   11.1972   -0.0283   15.9009
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.9383   -1.1412   0.78082   11.1789   -0.0271   15.4193
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   94.7016   -1.6217   0.92518   11.2210   -0.0391   19.4518
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.9268   -1.6616   0.90189   11.2318   -0.0403   18.9902
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.8918   -1.3964   0.71448   11.2453   -0.0341   10.6324
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.7268   -1.1133   0.54466   11.2578   -0.0274   10.7660
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   94.6077   -0.8810   0.40652   11.2764   -0.0219   10.1211
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.9851   -0.9788   0.41716   11.3008   -0.0245   9.76907
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.8802   0.12802   0.05231   11.3186   0.00326   0.87538
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   94.4306   -0.1714   0.06788   11.3261   -0.0044   1.00203
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   111.475   -3.2117   1.99831   10.8579   -0.0655   20.6745
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.941   -3.3866   2.00915   10.8632   -0.0691   24.4087
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   112.370   -3.2704   1.74326   10.8795   -0.0673   31.9344
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   111.386   -2.0386   1.25962   10.8372   -0.0414   21.5724
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.943   -1.6773   1.12176   10.8213   -0.0339   19.2834
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   110.795   -1.5843   1.13619   10.8081   -0.0318   17.6811
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   110.531   -1.3848   1.07988   10.7937   -0.0277   15.6940
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   110.147   -1.0949   0.93545   10.7799   -0.0218   11.1777
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   110.233   -1.1359   0.97055   10.7790   -0.0226   11.2004
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   111.582   -2.0780   1.32057   10.8276   -0.0420   21.0440
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.897   -2.2879   1.35731   10.8414   -0.0465   24.4818
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   112.186   -2.4056   1.38126   10.8459   -0.0490   26.3299
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.608   -2.6469   1.39427   10.8648   -0.0543   26.4316
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   112.530   -2.4728   1.24384   10.8759   -0.0510   21.3971
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   112.000   -1.7803   0.85228   10.8872   -0.0370   14.3594
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.809   -1.5065   0.68802   10.9002   -0.0315   10.4979
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   112.103   -1.5412   0.67954   10.9063   -0.0324   8.77420
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   112.045   -1.2894   0.54433   10.9171   -0.0272   4.96230
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.808   -0.1015   0.04074   10.9366   -0.0022   0.47737
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.586   0.34189   0.13301   10.9436   0.00736   1.49041
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.901   -6.0461   3.53985   10.7198   -0.1145   18.2660
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.978   -6.6720   3.88086   10.7126   -0.1256   19.5059
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   123.482   -6.7412   3.53018   10.7300   -0.1278   23.3566
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.680   -5.2735   2.66771   10.7261   -0.1004   23.7243
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.980   -5.1472   2.41246   10.7392   -0.0987   20.2679
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   121.298   -2.8003   1.21668   10.7492   -0.0545   8.36902
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.856   -3.0097   1.25864   10.7547   -0.0586   12.7637
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.664   -4.1137   2.15421   10.6949   -0.0776   8.06874
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.782   -4.2582   2.36885   10.6804   -0.0798   12.0655
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   122.293   -3.7987   2.25364   10.6661   -0.0709   8.29491
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   121.595   -3.2452   2.06227   10.6541   -0.0604   7.57673
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   121.478   -3.1049   2.12432   10.6389   -0.0574   5.96194
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.971   -1.7307   1.39846   10.6123   -0.0318   4.09621
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   129.509   -0.7566   0.65266   10.4168   -0.0128   3.55865
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   130.508   -1.4274   1.06647   10.4324   -0.0242   5.99075
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   131.579   -2.2390   1.46453   10.4507   -0.0381   10.1805
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.836   -2.9283   1.74886   10.4584   -0.0499   9.10107
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   134.024   -3.8128   2.09493   10.4707   -0.0651   15.5944
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   135.309   -4.3379   2.14577   10.4820   -0.0743   15.4593
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   135.222   -3.5268   1.61897   10.4885   -0.0608   12.6268
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.970   -2.3738   0.98808   10.5001   -0.0413   8.96305
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   151.204   -2.6950   2.23837   10.1110   -0.0391   9.13321
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   152.740   -3.8346   2.68527   10.1281   -0.0559   14.5435
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   153.792   -4.4451   2.76576   10.1401   -0.0650   16.9850
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   155.191   -5.2431   2.91671   10.1510   -0.0768   11.6576

EOSFIT-7.6>fit
     146 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:28
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
 
  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

 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        15.40000  [NOT REFINED]
 K0      0       115.50000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.20687         -0.21313          0.03604          -5.91
     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        15.40000  [NOT REFINED]
 K0      0       115.50000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.20687          0.00000          0.03140           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        15.40000  [NOT REFINED]
 K0      0       115.50000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.20687          0.00000          0.03140           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 146 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   26.2887   3.30777   2.55703   13.4755   0.21601   71.8143   1.0000000
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   26.0098   3.60743   2.60803   13.5101   0.23998   72.7331   1.0000000
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   25.8757   3.80539   2.58378   13.5424   0.25731   70.9464   1.0000000
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   25.2750   4.62991   2.92144   13.5740   0.32099   75.4068   1.0000000
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   29.9479   3.17986   2.91196   13.1914   0.18410   113.224   1.0000000
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   30.0739   3.15733   2.67208   13.2175   0.18475   92.7199   1.0000000
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   29.9914   3.42658   2.60379   13.2554   0.20439   39.3743   1.0000000
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   29.9914   3.42658   2.60379   13.2554   0.20439   39.3743   1.0000000
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   40.1366   1.51519   1.46254   12.7400   0.07137   26.0060   1.0000000
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   40.4213   1.34801   1.16288   12.7710   0.06421   24.4500   1.0000000
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   40.4472   1.22646   0.97338   12.8059   0.05920   24.5789   1.0000000
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   39.9676   1.96149   1.44142   12.8243   0.09612   51.8599   1.0000000
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   39.7661   2.03725   1.41554   12.8545   0.10118   29.4889   1.0000000
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   39.8039   2.11370   1.40314   12.8698   0.10573   46.8267   1.0000000
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   39.9196   2.27900   1.39850   12.8946   0.11538   30.8852   1.0000000
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   40.3013   2.35433   1.31792   12.9215   0.12064   30.4781   1.0000000
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   44.1728   0.99532   0.93055   12.5913   0.04385   10.3477   1.0000000
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   43.9516   1.04774   0.89520   12.6269   0.04687   11.5433   1.0000000
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   44.0029   0.98795   0.79112   12.6494   0.04459   10.6496   1.0000000
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   43.0135   1.88743   1.36454   12.6920   0.08745   37.1821   1.0000000
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   43.4482   1.41082   0.92283   12.7365   0.06629   20.6045   1.0000000
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   43.0114   1.89579   1.15541   12.7675   0.09066   30.8161   1.0000000
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   42.4535   2.48552   1.42715   12.7963   0.12102   33.4493   1.0000000
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   42.5904   2.41176   1.30903   12.8239   0.11871   30.2524   1.0000000
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   42.2173   2.85052   1.49273   12.8414   0.14198   32.7744   1.0000000
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   42.2880   2.91050   1.43970   12.8698   0.14680   28.2405   1.0000000
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   41.2363   4.00298   1.88606   12.8994   0.20683   44.3430   1.0000000
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   41.6582   3.67610   1.64523   12.9302   0.19176   38.9124   1.0000000
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   54.2170   -0.0327   0.03158   12.2188   -0.0012   0.32002   1.0000000
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   54.1672   0.10682   0.09883   12.2261   0.00401   1.82877   1.0000000
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   54.2079   0.08908   0.07611   12.2466   0.00337   1.68740   1.0000000
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   54.2242   0.00420   0.00330   12.2736   0.00016   0.09130   1.0000000
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.7361   0.40463   0.30487   12.2906   0.01564   7.62603   1.0000000
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.6778   0.49092   0.34111   12.3171   0.01920   7.77905   1.0000000
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   53.3793   0.84221   0.54294   12.3430   0.03340   10.0384   1.0000000
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   53.1353   1.08499   0.66580   12.3627   0.04347   9.46733   1.0000000
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   53.1022   1.11890   0.65942   12.3797   0.04516   9.40897   1.0000000
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   52.7938   1.44925   0.81638   12.3989   0.05914   15.2665   1.0000000
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   52.9457   1.28450   0.69719   12.4167   0.05273   13.0949   1.0000000
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   52.9503   1.28552   0.66538   12.4398   0.05329   12.8312   1.0000000
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.5204   1.76880   0.86536   12.4670   0.07449   17.1829   1.0000000
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   52.0201   2.20414   1.03306   12.4935   0.09422   19.1450   1.0000000
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   58.3365   -0.3383   0.30058   12.1005   -0.0120   3.88510   1.0000000
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   58.2560   -0.1997   0.15988   12.1264   -0.0072   2.11113   1.0000000
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.9468   -0.8616   0.66032   12.1382   -0.0309   9.61191   1.0000000
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   59.0021   -0.8757   0.63823   12.1521   -0.0316   11.3692   1.0000000
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.3962   -1.1600   0.77579   12.1768   -0.0422   14.7446   1.0000000
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.7038   -1.3961   0.88720   12.1925   -0.0511   17.8841   1.0000000
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.6420   -1.1016   0.66682   12.2024   -0.0405   15.3919   1.0000000
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.7506   -0.0844   0.04845   12.2189   -0.0032   1.24057   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
 51  1    58.8002   1.83120   1930.00   150.000   12.2296   0.00340   58.9522   -0.1520   0.08300   12.2353   -0.0057   1.68035   1.0000000
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.2120   -0.3940   0.20515   12.2562   -0.0149   5.28380   1.0000000
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.3560   -0.4218   0.21218   12.2681   -0.0160   4.23286   1.0000000
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   59.9721   -0.8509   0.40304   12.2910   -0.0326   8.11709   1.0000000
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   59.8333   -0.5442   0.24854   12.3038   -0.0210   4.16939   1.0000000
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.0556   -0.6718   0.29474   12.3223   -0.0261   3.27175   1.0000000
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.8505   0.92041   0.81771   11.9036   0.03031   9.31739   1.0000000
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.8090   0.79338   0.67787   11.9185   0.02627   7.72251   1.0000000
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   63.1804   0.30344   0.24083   11.9412   0.01011   3.47837   1.0000000
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.5175   -0.0822   0.06192   11.9571   -0.0027   0.85545   1.0000000
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.8844   -0.4581   0.32588   11.9741   -0.0154   8.91398   1.0000000
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.2955   -0.8247   0.55156   11.9919   -0.0278   14.5614   1.0000000
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.4304   -0.9516   0.61346   12.0038   -0.0323   16.1287   1.0000000
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.3527   -0.8966   0.54644   12.0241   -0.0307   13.1217   1.0000000
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.2162   -0.7583   0.44109   12.0413   -0.0262   13.7844   1.0000000
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.0745   -0.5925   0.32961   12.0578   -0.0206   10.3277   1.0000000
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.0212   -0.5690   0.30153   12.0789   -0.0200   9.55480   1.0000000
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   63.8131   -0.2484   0.12566   12.0951   -0.0088   3.19177   1.0000000
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.0344   -0.2681   0.12701   12.1184   -0.0096   3.89451   1.0000000
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.0971   -0.2371   0.10665   12.1407   -0.0086   1.79997   1.0000000
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.0040   -0.0865   0.03724   12.1620   -0.0032   0.94686   1.0000000
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   63.7945   0.43396   0.18234   12.1637   0.01590   4.00495   1.0000000
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.3590   0.90543   0.36498   12.1859   0.03362   11.0184   1.0000000
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   62.9852   1.12212   0.44628   12.1997   0.04198   10.7899   1.0000000
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.4220   -0.6627   0.52593   11.3493   -0.0170   5.48633   1.0000000
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.5771   -0.7424   0.55472   11.3602   -0.0191   5.59087   1.0000000
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.5865   0.33447   0.23607   11.3709   0.00871   2.55647   1.0000000
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.2946   -0.0467   0.03009   11.3847   -0.0012   0.38420   1.0000000
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.2423   0.15697   0.09699   11.3919   0.00412   1.68107   1.0000000
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   83.9408   0.50337   0.29666   11.4038   0.01331   4.46280   1.0000000
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.5551   0.90983   0.51252   11.4165   0.02425   9.53608   1.0000000
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.0423   1.42114   0.76209   11.4317   0.03825   12.2929   1.0000000
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   82.8827   1.58679   0.80271   11.4507   0.04311   12.4071   1.0000000
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   82.7044   1.66737   0.79398   11.4745   0.04579   6.45314   1.0000000
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   83.5947   0.75789   0.34791   11.4887   0.02083   3.27649   1.0000000
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.1122   0.22526   0.09883   11.5068   0.00622   1.15922   1.0000000
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   83.5825   1.09074   0.45402   11.5192   0.03044   4.88648   1.0000000
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   83.7292   0.89355   0.36019   11.5345   0.02508   3.49521   1.0000000
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.0607   2.34787   1.59415   11.1688   0.05652   8.33154   1.0000000
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.5835   0.83511   0.49217   11.2027   0.02025   5.65913   1.0000000
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   92.7723   0.05450   0.03013   11.2101   0.00132   0.55720   1.0000000
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.0458   -0.2333   0.14823   11.1745   -0.0056   3.11829   1.0000000
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.0566   -0.2596   0.17759   11.1579   -0.0061   3.48978   1.0000000
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   93.6409   -0.5610   0.32007   11.1954   -0.0135   6.69165   1.0000000
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   93.8110   -0.5459   0.29630   11.2047   -0.0131   6.20173   1.0000000
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   93.7071   -0.2117   0.10834   11.2164   -0.0051   1.60141   1.0000000
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   93.4871   0.12646   0.06187   11.2274   0.00309   1.21490   1.0000000
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   93.2922   0.43455   0.20051   11.2438   0.01070   4.95526   1.0000000
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   93.5593   0.44701   0.19051   11.2651   0.01112   4.42751   1.0000000
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   92.3923   1.61589   0.66030   11.2811   0.04074   10.9523   1.0000000
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   92.8945   1.36469   0.54034   11.2873   0.03445   7.90806   1.0000000
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.504   -2.2405   1.39407   10.8379   -0.0455   14.3585   1.0000000
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   110.921   -2.3673   1.40442   10.8422   -0.0481   16.9806   1.0000000
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.234   -2.1339   1.13750   10.8559   -0.0437   20.7269   1.0000000
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.408   -1.0606   0.65531   10.8172   -0.0214   11.1731   1.0000000
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.041   -0.7749   0.51829   10.8030   -0.0156   8.87368   1.0000000
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   109.954   -0.7439   0.53350   10.7912   -0.0149   8.27056   1.0000000
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.759   -0.6132   0.47818   10.7782   -0.0122   6.92459   1.0000000
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.444   -0.3920   0.33489   10.7660   -0.0078   3.98867   1.0000000
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.530   -0.4330   0.36999   10.7651   -0.0086   4.25630   1.0000000
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.632   -1.1276   0.71655   10.8083   -0.0227   11.3689   1.0000000
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   110.877   -1.2686   0.75258   10.8206   -0.0257   13.5110   1.0000000
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.132   -1.3518   0.77621   10.8244   -0.0274   14.7239   1.0000000
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   111.457   -1.4967   0.78840   10.8411   -0.0305   14.8659   1.0000000
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.324   -1.2675   0.63756   10.8509   -0.0260   10.9051   1.0000000
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   110.732   -0.5129   0.24557   10.8608   -0.0106   4.11288   1.0000000
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   110.480   -0.1772   0.08091   10.8724   -0.0037   1.22733   1.0000000
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   110.726   -0.1636   0.07214   10.8774   -0.0034   0.92511   1.0000000
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   110.606   0.15021   0.06341   10.8868   0.00315   0.57400   1.0000000
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   109.293   1.41392   0.56738   10.9043   0.03007   6.60252   1.0000000
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   109.023   1.90559   0.74136   10.9102   0.04074   8.24628   1.0000000
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   120.868   -5.0130   2.93499   10.6998   -0.0945   15.0766   1.0000000
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   121.938   -5.6320   3.27594   10.6925   -0.1055   16.3909   1.0000000
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.324   -5.5842   2.92425   10.7075   -0.1053   19.2500   1.0000000
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   121.482   -4.0751   2.06147   10.7029   -0.0772   18.2364   1.0000000
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   121.685   -3.8524   1.80557   10.7140   -0.0734   15.0827   1.0000000
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   119.900   -1.4021   0.60917   10.7218   -0.0271   4.16436   1.0000000
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   120.403   -1.5563   0.65083   10.7261   -0.0301   6.55757   1.0000000
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   121.507   -2.9566   1.54828   10.6728   -0.0555   5.77011   1.0000000
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   121.694   -3.1700   1.76349   10.6597   -0.0591   8.93995   1.0000000
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.273   -2.7794   1.64891   10.6469   -0.0516   6.04251   1.0000000
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.645   -2.2947   1.45824   10.6362   -0.0425   5.33583   1.0000000
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.596   -2.2232   1.52109   10.6225   -0.0409   4.25301   1.0000000
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.227   -0.9866   0.79719   10.5986   -0.0181   2.32772   1.0000000
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.813   -0.0605   0.05221   10.4051   -0.0010   0.28396   1.0000000
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.702   -0.6214   0.46426   10.4187   -0.0105   2.59995   1.0000000
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.656   -1.3160   0.86080   10.4349   -0.0223   5.96223   1.0000000
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   131.823   -1.9158   1.14420   10.4410   -0.0325   5.93034   1.0000000
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   132.922   -2.7108   1.48946   10.4517   -0.0461   11.0385   1.0000000
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.083   -3.1119   1.53933   10.4607   -0.0530   11.0357   1.0000000
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   133.900   -2.2043   1.01190   10.4655   -0.0378   7.85052   1.0000000
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   133.509   -0.9135   0.38023   10.4746   -0.0158   3.42909   1.0000000
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.480   -1.9715   1.63744   10.1004   -0.0285   6.66422   1.0000000
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.879   -2.9735   2.08230   10.1155   -0.0432   11.2447   1.0000000
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   152.821   -3.4740   2.16152   10.1257   -0.0506   13.2288   1.0000000
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.103   -4.1549   2.31135   10.1348   -0.0607   9.20261   1.0000000

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      MAXIMUM DELTA-PRESSURE=-5.632


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00099

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/morard-unit/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 13:28
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.4000           :Reference pressure volume: units are cm^3/mol
      K0:  115.500           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
           with q-compromise
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.21(3)           :Gruneisen parameter at Tref,Pref
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/morard-unit/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>