***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time:  3-OCT-2026 10:35                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

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

***** Running macro

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


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


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


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/morard-errors/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>?n

    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 and q are  refineable parameters in the thermal-pressure model

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

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

*****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
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>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
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>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
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>x

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


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/morard-errors/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
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/morard-errors/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/morard-errors/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   26.9484   2.64805   2.04704   13.5161   0.17540   58.3130
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   26.7280   2.88924   2.08881   13.5549   0.19514   59.1438
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   26.6518   3.02926   2.05680   13.5916   0.20817   57.3966
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   26.1267   3.77819   2.38401   13.6285   0.26654   62.6151
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   30.4606   2.66712   2.44242   13.2193   0.15616   96.0374
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   30.6413   2.58992   2.19187   13.2488   0.15339   76.9784
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.6432   2.77477   2.10849   13.2921   0.16772   32.3112
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.6432   2.77477   2.10849   13.2921   0.16772   32.3112
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   40.5612   1.09060   1.05271   12.7595   0.05184   18.8897
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   40.9183   0.85100   0.73413   12.7943   0.04095   15.5919
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   41.0053   0.66826   0.53037   12.8325   0.03261   13.5382
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   40.5904   1.33868   0.98374   12.8541   0.06637   35.8088
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   40.4387   1.36469   0.94823   12.8871   0.06861   19.9982
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   40.5181   1.39944   0.92900   12.9046   0.07090   31.4041
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   40.7104   1.48812   0.91318   12.9336   0.07639   20.4479
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   41.1890   1.46661   0.82099   12.9658   0.07629   19.2735
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   44.5968   0.57125   0.53408   12.6098   0.02539   5.99199
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   44.4370   0.56242   0.48054   12.6484   0.02540   6.25607
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   44.5353   0.45555   0.36479   12.6733   0.02077   4.96106
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   43.6334   1.26755   0.91639   12.7201   0.05939   25.2533
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   44.1558   0.70318   0.45996   12.7693   0.03345   10.3968
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   43.7915   1.11570   0.67997   12.8041   0.05407   18.3775
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   43.3002   1.63879   0.94097   12.8364   0.08092   22.3663
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   43.5001   1.50209   0.81529   12.8676   0.07504   19.1240
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   43.1718   1.89597   0.99286   12.8875   0.09590   22.1385
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   43.3135   1.88502   0.93244   12.9199   0.09664   18.5922
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   42.3326   2.90659   1.36948   12.9534   0.15279   32.7579
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   42.8239   2.51041   1.12353   12.9886   0.13336   27.0614
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   54.5728   -0.3884   0.37494   12.2322   -0.0146   3.83398
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   54.5490   -0.2749   0.25439   12.2405   -0.0104   4.74244
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   54.6417   -0.3448   0.29456   12.2631   -0.0132   6.58822
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   54.7177   -0.4893   0.38488   12.2926   -0.0189   10.8242
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   54.2655   -0.1248   0.09403   12.3111   -0.0049   2.37444
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   54.2753   -0.1065   0.07401   12.3405   -0.0042   1.70618
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   54.0467   0.17474   0.11265   12.3694   0.00700   2.10496
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   53.8523   0.36790   0.22576   12.3913   0.01491   3.24668
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   53.8610   0.36001   0.21217   12.4102   0.01470   3.06321
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   53.6031   0.63989   0.36046   12.4316   0.02643   6.82414
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   53.7962   0.43399   0.23556   12.4514   0.01805   4.48157
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   53.8570   0.37883   0.19608   12.4772   0.01591   3.83192
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   53.5002   0.78908   0.38605   12.5078   0.03370   7.77503
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   53.0594   1.16484   0.54595   12.5372   0.05054   10.2687
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   58.7244   -0.7263   0.64525   12.1144   -0.0260   8.40331
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   58.7163   -0.6600   0.52849   12.1431   -0.0239   7.03786
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   59.4369   -1.3517   1.03594   12.1562   -0.0489   15.2112
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   59.5320   -1.4056   1.02446   12.1717   -0.0512   18.4155
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.9984   -1.7621   1.17850   12.1993   -0.0648   22.6217
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   60.3520   -2.0443   1.29915   12.2170   -0.0755   26.4601
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   60.3385   -1.7981   1.08845   12.2287   -0.0669   25.3978
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   59.5070   -0.8408   0.48275   12.2475   -0.0318   12.5033
<-------------------------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   59.7630   -0.9628   0.52579   12.2662   -0.0366   10.7744
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   60.0772   -1.2593   0.65560   12.2896   -0.0483   17.0973
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   60.2625   -1.3283   0.66814   12.3032   -0.0512   13.5015
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.9525   -1.8313   0.86742   12.3295   -0.0710   17.7089
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   60.8638   -1.5747   0.71919   12.3444   -0.0616   12.2357
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   61.1415   -1.7577   0.77118   12.3655   -0.0693   8.68658
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   63.2175   0.55344   0.49169   11.9156   0.01835   5.64239
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   63.2019   0.40046   0.34216   11.9314   0.01336   3.92659
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   63.6236   -0.1398   0.11099   11.9560   -0.0047   1.61595
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.9987   -0.5634   0.42449   11.9733   -0.0190   5.91425
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   64.4103   -0.9840   0.70008   11.9921   -0.0334   19.3183
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.8731   -1.4023   0.93789   12.0119   -0.0478   24.9883
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   65.0411   -1.5623   1.00718   12.0250   -0.0535   26.7337
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   65.0183   -1.5621   0.95207   12.0474   -0.0540   23.0923
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.9303   -1.4725   0.85650   12.0665   -0.0513   27.0462
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.8376   -1.3556   0.75412   12.0849   -0.0477   23.8887
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.8400   -1.3878   0.73538   12.1082   -0.0493   23.5708
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   64.6886   -1.1239   0.56856   12.1266   -0.0403   14.6126
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.9927   -1.2264   0.58092   12.1533   -0.0444   18.0436
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   65.1253   -1.2654   0.56917   12.1785   -0.0463   9.73741
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   65.0963   -1.1789   0.50725   12.2024   -0.0436   13.0799
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.9234   -0.6949   0.29198   12.2054   -0.0258   6.50702
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   64.5541   -0.2897   0.11679   12.2305   -0.0109   3.57871
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   64.2038   -0.0965   0.03837   12.2453   -0.0037   0.94201
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.7698   -1.0104   0.80194   11.3584   -0.0261   8.41881
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.9687   -1.1341   0.84733   11.3705   -0.0294   8.59708
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   84.0277   -0.1067   0.07528   11.3824   -0.0028   0.82080
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.8111   -0.5632   0.36307   11.3983   -0.0148   4.68232
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.7988   -0.3995   0.24686   11.4066   -0.0106   4.30942
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   84.5454   -0.1012   0.05967   11.4199   -0.0027   0.90452
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   84.2086   0.25635   0.14440   11.4339   0.00689   2.70959
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.7524   0.71104   0.38130   11.4507   0.01931   6.20530
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.6618   0.80769   0.40858   11.4716   0.02215   6.37525
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   83.5600   0.81179   0.38657   11.4978   0.02252   3.17348
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   84.4943   -0.1417   0.06504   11.5135   -0.0039   0.61891
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   85.0716   -0.7342   0.32211   11.5335   -0.0205   3.82079
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.6212   0.05206   0.02167   11.5481   0.00147   0.23558
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.8161   -0.1934   0.07794   11.5650   -0.0055   0.76534
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.5059   1.90271   1.29190   11.1792   0.04611   6.79692
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   92.1533   0.26530   0.15635   11.2165   0.00648   1.81174
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   93.4035   -0.5767   0.31884   11.2255   -0.0141   5.94316
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.5366   -0.7241   0.46012   11.1863   -0.0174   9.74360
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.4824   -0.6853   0.46889   11.1681   -0.0163   9.27677
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   94.2348   -1.1549   0.65889   11.2098   -0.0279   13.8813
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   94.4577   -1.1926   0.64729   11.2205   -0.0290   13.6571
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   94.4217   -0.9263   0.47396   11.2339   -0.0227   7.06726
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   94.2570   -0.6435   0.31481   11.2463   -0.0159   6.23621
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   94.1383   -0.4115   0.18988   11.2648   -0.0102   4.73759
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   94.5143   -0.5080   0.21652   11.2890   -0.0128   5.08144
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   93.4154   0.59279   0.24223   11.3067   0.01510   4.06024
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   93.9639   0.29530   0.11692   11.3142   0.00754   1.72996
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.940   -2.6772   1.66575   10.8471   -0.0547   17.2623
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   111.402   -2.8475   1.68933   10.8523   -0.0582   20.5580
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.824   -2.7245   1.45231   10.8684   -0.0562   26.6513
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.851   -1.5040   0.92934   10.8264   -0.0306   15.9426
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   110.415   -1.1495   0.76882   10.8107   -0.0233   13.2380
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   110.273   -1.0623   0.76181   10.7977   -0.0214   11.8748
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   110.017   -0.8707   0.67899   10.7834   -0.0174   9.88308
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.642   -0.5907   0.50468   10.7699   -0.0118   6.03910
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.729   -0.6314   0.53951   10.7690   -0.0126   6.23532
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   111.049   -1.5444   0.98145   10.8168   -0.0313   15.6663
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   111.358   -1.7490   1.03760   10.8305   -0.0356   18.7470
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.644   -1.8638   1.07017   10.8350   -0.0380   20.4336
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   112.060   -2.0996   1.10598   10.8537   -0.0431   21.0039
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.981   -1.9242   0.96793   10.8646   -0.0397   16.6806
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   111.452   -1.2327   0.59014   10.8758   -0.0257   9.96083
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   111.262   -0.9589   0.43791   10.8888   -0.0201   6.69430
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.554   -0.9918   0.43731   10.8948   -0.0209   5.65671
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   111.496   -0.7400   0.31239   10.9056   -0.0157   2.85313
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   110.264   0.44227   0.17748   10.9249   0.00949   2.08429
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   110.044   0.88441   0.34408   10.9319   0.01909   3.86367
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   121.321   -5.4659   3.20018   10.7090   -0.1036   16.5396
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   122.393   -6.0871   3.54068   10.7017   -0.1147   17.8243
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.889   -6.1486   3.21986   10.7189   -0.1168   21.3383
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   122.090   -4.6827   2.36881   10.7150   -0.0893   21.1007
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   122.385   -4.5524   2.13368   10.7279   -0.0874   17.9558
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.709   -2.2108   0.96056   10.7378   -0.0431   6.61864
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   121.264   -2.4172   1.01089   10.7432   -0.0472   10.2692
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   122.075   -3.5244   1.84562   10.6839   -0.0666   6.92393
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   122.196   -3.6716   2.04248   10.6695   -0.0689   10.4195
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.712   -3.2178   1.90902   10.6554   -0.0601   7.03734
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   121.022   -2.6717   1.69785   10.6435   -0.0498   6.24720
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.910   -2.5376   1.73621   10.6285   -0.0470   4.87992
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.425   -1.1845   0.95711   10.6023   -0.0218   2.80732
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.936   -0.1836   0.15839   10.4072   -0.0031   0.86465
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.916   -0.8348   0.62370   10.4224   -0.0142   3.50851
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.970   -1.6298   1.06604   10.4404   -0.0278   7.42063
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   132.214   -2.3070   1.37781   10.4479   -0.0394   7.18019
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   133.392   -3.1811   1.74787   10.4600   -0.0544   13.0294
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.666   -3.6952   1.82788   10.4711   -0.0634   13.1882
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.577   -2.8812   1.32262   10.4774   -0.0497   10.3310
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   134.322   -1.7263   0.71856   10.4889   -0.0301   6.52878
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.553   -2.0443   1.69796   10.1016   -0.0297   6.93481
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   152.063   -3.1570   2.21079   10.1183   -0.0461   11.9872
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   153.098   -3.7511   2.33394   10.1300   -0.0549   14.3489
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   154.482   -4.5337   2.52210   10.1406   -0.0665   10.0919

EOSFIT-7.6>fit
     146 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:35
 
   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
 
   Temperature of reference:   300.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42000           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P), sigma(T), sigma(V),




   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         2.29480         -0.12520          0.03927          -3.19
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   0.84 (ESD'S NOT RESCALED)


   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         2.29464         -0.00016          0.03830          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   0.80 (ESD'S NOT RESCALED)


***********************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         2.29464         -0.00016          0.03830          -0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   0.80 (ESD'S NOT RESCALED)

 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   26.5040   3.09249   2.39061   13.4880   0.20352   67.6630   0.3444505
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   26.2508   3.36647   2.43383   13.5243   0.22580   68.4342   0.3179617
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   26.1418   3.53923   2.40306   13.5583   0.24139   66.5578   0.2938825
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   25.5755   4.32947   2.73187   13.5921   0.30294   71.1665   0.2668440
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   30.0919   3.03584   2.78007   13.1986   0.17687   108.775   0.4141226
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   30.2402   2.99095   2.53127   13.2260   0.17619   88.4206   0.3814908
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.1933   3.22459   2.45030   13.2660   0.19374   37.3227   0.3371639
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.1933   3.22459   2.45030   13.2660   0.19374   37.3227   0.3371639
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   40.2198   1.43208   1.38232   12.7436   0.06780   24.7056   0.4362636
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   40.5328   1.23656   1.06674   12.7760   0.05923   22.5544   0.3896225
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   40.5835   1.09015   0.86520   12.8122   0.05294   21.9769   0.3555166
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   40.1317   1.79737   1.32082   12.8318   0.08864   47.8234   0.3248360
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   39.9514   1.85194   1.28679   12.8631   0.09259   26.9851   0.3027734
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   40.0065   1.91106   1.26862   12.8793   0.09625   42.6291   0.2857672
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   40.1541   2.04442   1.25455   12.9057   0.10426   27.9094   0.2570167
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   40.5759   2.07970   1.16419   12.9347   0.10740   27.1353   0.2257944
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   44.2461   0.92202   0.86202   12.5944   0.04082   9.63296   0.4222084
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   44.0499   0.94953   0.81129   12.6311   0.04270   10.5169   0.3850652
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   44.1200   0.87086   0.69736   12.6545   0.03953   9.43993   0.3585094
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   43.1688   1.73212   1.25225   12.6987   0.08074   34.3307   0.3183967
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   43.6388   1.22018   0.79813   12.7451   0.05771   17.9378   0.2801519
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   43.2335   1.67370   1.02005   12.7776   0.08060   27.3970   0.2547486
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   42.7051   2.23389   1.28267   12.8077   0.10958   30.2855   0.2342234
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   42.8684   2.13380   1.15816   12.8368   0.10584   26.9739   0.2158603
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   42.5153   2.55247   1.33665   12.8552   0.12815   29.5833   0.2046422
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   42.6162   2.58233   1.27737   12.8852   0.13135   25.2682   0.1875918
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   41.5977   3.64156   1.71578   12.9164   0.18982   40.6958   0.1740072
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   42.0483   3.28598   1.47063   12.9490   0.17300   35.1051   0.1603509
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   54.2407   -0.0564   0.05443   12.2197   -0.0021   0.55503   0.4359186
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   54.2009   0.07309   0.06763   12.2273   0.00276   1.25717   0.4194781
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   54.2617   0.03527   0.03013   12.2486   0.00134   0.67181   0.3863229
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   54.3015   -0.0731   0.05750   12.2766   -0.0028   1.61060   0.3524549
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.8289   0.31184   0.23496   12.2941   0.01211   5.90682   0.3349882
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.7982   0.37052   0.25745   12.3217   0.01457   5.90248   0.3031297
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   53.5290   0.69248   0.44642   12.3487   0.02762   8.30118   0.2747886
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   53.3060   0.91422   0.56101   12.3694   0.03685   8.02542   0.2566848
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   53.2903   0.93072   0.54851   12.3871   0.03780   7.87498   0.2426361
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   53.0037   1.23929   0.69811   12.4071   0.05090   13.1394   0.2278035
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   53.1725   1.05769   0.57408   12.4258   0.04371   10.8551   0.2157827
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   53.2007   1.03512   0.53578   12.4499   0.04321   10.4041   0.2010493
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   52.8027   1.48649   0.72725   12.4784   0.06305   14.5458   0.1844728
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   52.3290   1.89531   0.88831   12.5061   0.08164   16.5874   0.1724599
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   58.3632   -0.3651   0.32432   12.1015   -0.0130   4.20983   0.4020180
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   58.3110   -0.2547   0.20392   12.1284   -0.0092   2.70493   0.3589608
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   59.0120   -0.9268   0.71026   12.1407   -0.0334   10.3884   0.3413486
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   59.0830   -0.9565   0.69716   12.1552   -0.0347   12.4802   0.3216276
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.5052   -1.2690   0.84869   12.1810   -0.0464   16.2164   0.2885523
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.8308   -1.5231   0.96792   12.1975   -0.0560   19.6191   0.2697148
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.7889   -1.2485   0.75575   12.2080   -0.0462   17.5453   0.2524659
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.9243   -0.2580   0.14816   12.2255   -0.0097   3.81742   0.2344112
<-------------------------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   59.1479   -0.3477   0.18990   12.2428   -0.0132   3.86957   0.2178227
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.4298   -0.6119   0.31855   12.2646   -0.0233   8.25693   0.2030226
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.5907   -0.6565   0.33025   12.2772   -0.0251   6.63237   0.1925551
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.2364   -1.1152   0.52823   12.3014   -0.0430   10.7127   0.1754194
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   60.1191   -0.8300   0.37905   12.3151   -0.0322   6.40432   0.1654400
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.3642   -0.9804   0.43016   12.3346   -0.0383   4.81025   0.1545439
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.8592   0.91169   0.80996   11.9038   0.03014   9.26579   0.4019239
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.8277   0.77469   0.66190   11.9190   0.02575   7.57138   0.3855754
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   63.2177   0.26614   0.21122   11.9424   0.00890   3.06421   0.3556695
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.5689   -0.1336   0.10064   11.9588   -0.0045   1.39656   0.3345479
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.9526   -0.5263   0.37445   11.9765   -0.0178   10.2911   0.3126026
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.3834   -0.9127   0.61040   11.9950   -0.0310   16.1935   0.2888888
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.5314   -1.0526   0.67857   12.0074   -0.0359   17.9323   0.2752087
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.4761   -1.0200   0.62166   12.0285   -0.0351   15.0065   0.2549365
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.3597   -0.9019   0.52461   12.0464   -0.0313   16.4834   0.2389097
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.2385   -0.7565   0.42086   12.0637   -0.0265   13.2627   0.2240706
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.2084   -0.7562   0.40070   12.0856   -0.0267   12.7726   0.2085710
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   64.0243   -0.4596   0.23252   12.1027   -0.0164   5.94181   0.1943886
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.2798   -0.5135   0.24321   12.1273   -0.0185   7.50663   0.1756289
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.3716   -0.5117   0.23016   12.1508   -0.0186   3.91117   0.1614775
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.3058   -0.3884   0.16711   12.1731   -0.0143   4.27919   0.1505337
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.1123   0.11617   0.04881   12.1753   0.00428   1.07918   0.1447154
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   63.7059   0.55846   0.22511   12.1987   0.02089   6.84643   0.1352106
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.3430   0.76427   0.30396   12.2128   0.02881   7.40495   0.1321376
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   84.3777   -0.6184   0.49081   11.3482   -0.0159   5.13724   0.3554518
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.5489   -0.7143   0.53369   11.3596   -0.0185   5.39795   0.3308039
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.5793   0.34171   0.24118   11.3707   0.00893   2.62169   0.3085507
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.3151   -0.0672   0.04333   11.3852   -0.0018   0.55672   0.2746483
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.2786   0.12059   0.07451   11.3928   0.00318   1.29648   0.2597634
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   83.9969   0.44726   0.26359   11.4053   0.01188   3.98289   0.2430068
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.6316   0.83334   0.46944   11.4184   0.02231   8.77262   0.2280379
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.1428   1.32072   0.70824   11.4342   0.03571   11.4772   0.2119983
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.0115   1.45796   0.73754   11.4540   0.03980   11.4551   0.1941088
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   82.8650   1.50680   0.71752   11.4787   0.04160   5.86193   0.1753053
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   83.7715   0.58111   0.26676   11.4935   0.01606   2.52528   0.1658842
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.3127   0.02483   0.01089   11.5123   0.00069   0.12854   0.1547186
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   83.8170   0.85620   0.35639   11.5256   0.02403   3.85735   0.1417911
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   83.9835   0.63919   0.25766   11.5415   0.01804   2.51481   0.1342033
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   90.0418   2.36682   1.60702   11.1682   0.05718   8.42853   0.2887757
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.6100   0.80859   0.47654   11.2033   0.01968   5.50053   0.2425520
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   92.8207   0.00603   0.00334   11.2113   0.00015   0.06240   0.2219506
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   93.0384   -0.2259   0.14355   11.1743   -0.0054   3.02941   0.2701945
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   93.0242   -0.2272   0.15543   11.1572   -0.0054   3.06421   0.2977965
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   93.6728   -0.5929   0.33825   11.1962   -0.0143   7.09997   0.2324273
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   93.8635   -0.5984   0.32480   11.2060   -0.0145   6.82563   0.2161284
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   93.7871   -0.2917   0.14928   11.2183   -0.0071   2.21722   0.1974902
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   93.5900   0.02360   0.01154   11.2299   0.00058   0.22700   0.1846223
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   93.4265   0.30025   0.13854   11.2471   0.00743   3.44038   0.1685303
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   93.7378   0.26846   0.11441   11.2695   0.00671   2.67154   0.1482185
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   92.6015   1.40674   0.57484   11.2862   0.03565   9.58457   0.1380816
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
101  1    94.2592   2.52560   2550.00   150.000   11.3218   0.00436   93.1218   1.13736   0.45033   11.2929   0.02886   6.62603   0.1308832
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.441   -2.1783   1.35532   10.8368   -0.0443   14.0040   0.2614355
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   110.875   -2.3209   1.37689   10.8414   -0.0473   16.7039   0.2450872
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.230   -2.1299   1.13536   10.8560   -0.0438   20.7631   0.2103833
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.348   -1.0011   0.61854   10.8161   -0.0203   10.5797   0.2600184
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   109.956   -0.6902   0.46158   10.8013   -0.0139   7.92620   0.2892306
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   109.849   -0.6385   0.45792   10.7891   -0.0128   7.11948   0.3161319
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.633   -0.4864   0.37925   10.7757   -0.0097   5.50785   0.3498044
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   109.297   -0.2453   0.20963   10.7631   -0.0049   2.50314   0.3875354
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   109.383   -0.2862   0.24449   10.7622   -0.0057   2.81939   0.3874354
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.562   -1.0575   0.67204   10.8069   -0.0213   10.6962   0.2700888
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   110.831   -1.2223   0.72515   10.8197   -0.0248   13.0615   0.2457409
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   111.097   -1.3173   0.75638   10.8238   -0.0268   14.3957   0.2346254
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   111.458   -1.4971   0.78862   10.8412   -0.0306   14.9249   0.2067137
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.346   -1.2895   0.64863   10.8514   -0.0265   11.1368   0.1926510
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   110.781   -0.5612   0.26869   10.8618   -0.0116   4.51769   0.1784079
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   110.554   -0.2509   0.11458   10.8739   -0.0052   1.74403   0.1654827
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   110.818   -0.2557   0.11274   10.8793   -0.0054   1.45219   0.1561615
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   110.723   0.03266   0.01379   10.8892   0.00069   0.12512   0.1447444
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   109.446   1.26044   0.50580   10.9075   0.02693   5.91244   0.1335822
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   109.197   1.73120   0.67351   10.9138   0.03718   7.52675   0.1267318
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   120.792   -4.9375   2.89082   10.6987   -0.0933   14.8964   0.2352970
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   121.861   -5.5554   3.23140   10.6914   -0.1044   16.2190   0.2327301
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.289   -5.5491   2.90591   10.7072   -0.1050   19.1939   0.2017539
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   121.465   -4.0585   2.05308   10.7028   -0.0772   18.2260   0.1929496
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   121.704   -3.8721   1.81480   10.7146   -0.0741   15.2159   0.1710804
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   119.967   -1.4687   0.63814   10.7232   -0.0285   4.37975   0.1506171
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   120.490   -1.6431   0.68716   10.7280   -0.0319   6.95159   0.1427815
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   121.475   -2.9244   1.53140   10.6724   -0.0551   5.72631   0.1947265
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   121.636   -3.1117   1.73104   10.6588   -0.0582   8.80369   0.2183574
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.192   -2.6977   1.60043   10.6455   -0.0503   5.88290   0.2340104
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.541   -2.1910   1.39236   10.6344   -0.0407   5.10969   0.2578816
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.469   -2.0965   1.43442   10.6203   -0.0387   4.02169   0.2760163
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   119.061   -0.8213   0.66365   10.5956   -0.0151   1.94261   0.3432659
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.605   0.14702   0.12683   10.4016   0.00248   0.69113   0.3869120
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.523   -0.4423   0.33045   10.4157   -0.0075   1.85518   0.3275386
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.511   -1.1709   0.76587   10.4325   -0.0199   5.31824   0.2779289
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   131.705   -1.7972   1.07336   10.4391   -0.0306   5.57873   0.2424426
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   132.831   -2.6202   1.43968   10.4503   -0.0447   10.7009   0.2177275
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.034   -3.0630   1.51512   10.4601   -0.0524   10.8970   0.1855037
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   133.888   -2.1926   1.00650   10.4654   -0.0377   7.83506   0.1652746
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   133.553   -0.9567   0.39824   10.4754   -0.0166   3.60496   0.1414273
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   150.218   -1.7097   1.42002   10.0967   -0.0248   5.79029   0.3661221
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.651   -2.7455   1.92260   10.1122   -0.0400   10.4039   0.3016737
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   152.625   -3.2772   2.03910   10.1230   -0.0479   12.5081   0.2587707
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   153.941   -3.9933   2.22145   10.1326   -0.0584   8.86668   0.2147891

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 146 DATA:
      CHI^2 (WEIGHTED)=   0.8005
      MAXIMUM DELTA-PRESSURE=-5.555


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00147

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/morard-errors/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:35
 
   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
 
   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:  2.29(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


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


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>