***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/combined-errors/run.mcr

***** Running macro

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


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


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


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



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

Only data available is for V: This will be selected

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

  THE 159 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
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753

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

EOSFIT-7.6>input

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


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


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/combined-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
           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 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/combined-errors/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c-q-compromise/combined-errors/initial.eos


EOSFIT-7.6>list

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

  THE 159 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   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
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   68.4851   0.41492   1.03731   11.5373   0.01162   2.57369
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   87.2503   -2.4503   6.12566   11.1313   -0.0566   12.5262
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   103.372   -2.2716   11.3578   10.7794   -0.0449   9.94002
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   71.1542   -0.8542   8.54179   11.4985   -0.0234   7.75591
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   41.0461   -2.0461   20.4606   12.5709   -0.0870   19.2599
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   45.4617   -1.1617   11.6168   12.3517   -0.0455   10.0692
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   114.343   -2.0426   4.08528   10.5664   -0.0367   4.06218
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   129.503   1.09727   2.19455   10.2580   0.01729   1.91459
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   147.337   1.16304   1.93840   9.99413   0.01618   2.14877
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   167.824   2.67636   4.46060   9.70974   0.03257   4.32732
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   191.309   -5.8088   9.68129   9.53622   -0.0634   8.42178
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   200.202   -2.0022   3.33707   9.40012   -0.0206   2.74155
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   215.297   -0.7966   1.32769   9.23803   -0.0076   1.00845

EOSFIT-7.6>fit
     159 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)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y

 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),

*****WARNING:     T  has some esds=0: This may make weights and LS results invalid





   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.35206         -0.04794          0.12471          -0.38
 K0      1       113.78825         -1.71176          8.47422          -0.20
 Kp      1         5.08217          0.09217          0.17495           0.53
 Kpp     0        -0.05398  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.48852          0.06852          0.07867           0.87
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   3.83 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.34214         -0.00992          0.08223          -0.12
 K0      1       114.40114          0.61289          5.61953           0.11
 Kp      1         5.07323         -0.00894          0.12150          -0.07
 Kpp     0        -0.05344  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.48629         -0.00223          0.05217          -0.04
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.66 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.34238          0.00024          0.08150           0.00
 K0      1       114.38818         -0.01296          5.60624          -0.00
 Kp      1         5.07349          0.00026          0.12062           0.00
 Kpp     0        -0.05346  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.48631          0.00002          0.05209           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.66 (AND ESD'S RESCALED BY W-CHI^2)


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.34238          0.00024          0.08150           0.00
 K0      1       114.38818         -0.01296          5.60624          -0.00
 Kp      1         5.07349          0.00026          0.12062           0.00
 Kpp     0        -0.05346  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       417.00000  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.48631          0.00002          0.05209           0.00
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 300.00
 W-CHI^2 =   1.66 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 159 LOADED DATA ARE AS FOLLOWS:
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                                  CM^3/MOL               GPa                       cm^3/mol
  1  1    29.5964   1.29360   1450.00   150.000   13.6915   0.00301   26.5098   3.08669   2.38612   13.4859   0.20559   68.3510   0.3190085
  2  1    29.6173   1.38320   1530.00   150.000   13.7501   0.00330   26.3209   3.29634   2.38313   13.5261   0.22398   67.8816   0.2962182
  3  1    29.6810   1.47280   1610.00   150.000   13.7997   0.00363   26.2743   3.40670   2.31308   13.5641   0.23561   64.9622   0.2752503
  4  1    29.9049   1.58480   1710.00   150.000   13.8950   0.00426   25.7918   4.11311   2.59535   13.6028   0.29220   68.6434   0.2514350
  5  1    33.1277   1.09200   1270.00   150.000   13.3755   0.00163   29.9165   3.21122   2.94068   13.1867   0.18873   116.069   0.3774319
  6  1    33.2312   1.18160   1350.00   150.000   13.4022   0.00199   30.1242   3.10695   2.62944   13.2175   0.18476   92.7223   0.3502549
  7  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.1691   3.24883   2.46871   13.2625   0.19728   38.0043   0.3126662
  8  1    33.4179   1.31600   1470.00   150.000   13.4598   0.00519   30.1691   3.24883   2.46871   13.2625   0.19728   38.0043   0.3126662
  9  1    41.6518   1.03600   1220.00   150.000   12.8114   0.00274   39.9024   1.74940   1.68861   12.7281   0.08330   30.3534   0.3949894
 10  1    41.7693   1.15920   1330.00   150.000   12.8353   0.00263   40.2962   1.47319   1.27087   12.7642   0.07103   27.0452   0.3566194
 11  1    41.6736   1.26000   1420.00   150.000   12.8651   0.00241   40.4142   1.25945   0.99956   12.8035   0.06160   25.5738   0.3279813
 12  1    41.9291   1.36080   1510.00   150.000   12.9205   0.00185   40.0340   1.89512   1.39265   12.8263   0.09420   50.8236   0.3018080
 13  1    41.8033   1.43920   1580.00   150.000   12.9557   0.00343   39.9076   1.89576   1.31723   12.8601   0.09559   27.8601   0.2827387
 14  1    41.9176   1.50640   1640.00   150.000   12.9755   0.00226   40.0069   1.91069   1.26838   12.8784   0.09711   43.0092   0.2678910
 15  1    42.1986   1.62960   1750.00   150.000   13.0099   0.00374   40.2347   1.96383   1.20510   12.9088   0.10115   27.0759   0.2425198
 16  1    42.6556   1.78640   1890.00   150.000   13.0421   0.00396   40.7560   1.89962   1.06338   12.9429   0.09919   25.0595   0.2145678
 17  1    45.1681   1.06960   1250.00   150.000   12.6352   0.00424   43.9168   1.25131   1.16988   12.5795   0.05568   13.1398   0.3833196
 18  1    44.9994   1.17040   1340.00   150.000   12.6738   0.00406   43.7903   1.20907   1.03304   12.6191   0.05469   13.4688   0.3526875
 19  1    44.9909   1.24880   1410.00   150.000   12.6940   0.00419   43.9125   1.07840   0.86355   12.6448   0.04925   11.7623   0.3304075
 20  1    44.9010   1.38320   1530.00   150.000   12.7795   0.00235   43.0590   1.84191   1.33163   12.6930   0.08649   36.7738   0.2961942
 21  1    44.8590   1.52880   1660.00   150.000   12.8028   0.00322   43.6213   1.23764   0.80955   12.7438   0.05902   18.3445   0.2629092
 22  1    44.9072   1.64080   1760.00   150.000   12.8582   0.00294   43.2934   1.61375   0.98351   12.7797   0.07843   26.6563   0.2404660
 23  1    44.9390   1.74160   1850.00   150.000   12.9173   0.00362   42.8361   2.10295   1.20748   12.8131   0.10418   28.7936   0.2221338
 24  1    45.0022   1.84240   1940.00   150.000   12.9427   0.00392   43.0641   1.93810   1.05194   12.8455   0.09717   24.7625   0.2055739
 25  1    45.0678   1.90960   2000.00   150.000   12.9834   0.00433   42.7583   2.30947   1.20940   12.8661   0.11726   27.0683   0.1953902
 26  1    45.1985   2.02160   2100.00   150.000   13.0166   0.00520   42.9316   2.26690   1.12134   12.8999   0.11670   22.4510   0.1798057
 27  1    45.2392   2.12240   2190.00   150.000   13.1062   0.00466   41.9888   3.25038   1.53147   12.9346   0.17166   36.8019   0.1673008
 28  1    45.3343   2.23440   2290.00   150.000   13.1220   0.00493   42.5085   2.82578   1.26467   12.9711   0.15086   30.6123   0.1546460
 29  1    54.1843   1.03600   1220.00   150.000   12.2175   0.00381   53.8153   0.36901   0.35619   12.2037   0.01389   3.64171   0.3939015
 30  1    54.2740   1.08080   1260.00   150.000   12.2301   0.00219   53.8063   0.46778   0.43281   12.2124   0.01769   8.06936   0.3805813
 31  1    54.2970   1.17040   1340.00   150.000   12.2500   0.00200   53.9270   0.36996   0.31610   12.2359   0.01412   7.06952   0.3533290
 32  1    54.2284   1.27120   1430.00   150.000   12.2737   0.00174   54.0338   0.19466   0.15313   12.2662   0.00751   4.30750   0.3249787
 33  1    54.1407   1.32720   1480.00   150.000   12.3063   0.00205   53.6014   0.53930   0.40635   12.2852   0.02105   10.2646   0.3101693
 34  1    54.1687   1.43920   1580.00   150.000   12.3363   0.00247   53.6448   0.52391   0.36403   12.3156   0.02071   8.39143   0.2827859
 35  1    54.2215   1.55120   1680.00   150.000   12.3764   0.00333   53.4508   0.77068   0.49683   12.3454   0.03092   9.29446   0.2580560
 36  1    54.2202   1.62960   1750.00   150.000   12.4062   0.00459   53.2805   0.93973   0.57666   12.3681   0.03812   8.30313   0.2420768
 37  1    54.2211   1.69680   1810.00   150.000   12.4249   0.00480   53.3086   0.91242   0.53773   12.3876   0.03731   7.77366   0.2295744
 38  1    54.2430   1.77520   1880.00   150.000   12.4580   0.00387   53.0749   1.16812   0.65802   12.4097   0.04833   12.4771   0.2162794
 39  1    54.2302   1.84240   1940.00   150.000   12.4695   0.00403   53.2861   0.94410   0.51243   12.4301   0.03933   9.76596   0.2054343
 40  1    54.2358   1.93200   2020.00   150.000   12.4931   0.00415   53.3720   0.86380   0.44710   12.4567   0.03636   8.75523   0.1920573
 41  1    54.2892   2.04400   2120.00   150.000   12.5415   0.00433   53.0491   1.24010   0.60670   12.4884   0.05309   12.2465   0.1768956
 42  1    54.2243   2.13360   2200.00   150.000   12.5877   0.00492   52.6366   1.58763   0.74411   12.5187   0.06907   14.0329   0.1658339
 43  1    57.9981   1.12560   1300.00   150.000   12.0885   0.00309   57.9731   0.02502   0.02223   12.0876   0.00090   0.28985   0.3661185
 44  1    58.0563   1.24880   1410.00   150.000   12.1192   0.00340   58.0036   0.05272   0.04222   12.1173   0.00191   0.56233   0.3303464
 45  1    58.0852   1.30480   1460.00   150.000   12.1072   0.00322   58.7377   -0.6525   0.50004   12.1308   -0.0236   7.34052   0.3154526
 46  1    58.1264   1.37200   1520.00   150.000   12.1205   0.00278   58.8526   -0.7261   0.52924   12.1470   -0.0265   9.51362   0.2986283
 47  1    58.2363   1.49520   1630.00   150.000   12.1345   0.00286   59.3531   -1.1168   0.74693   12.1756   -0.0411   14.3400   0.2700205
 48  1    58.3077   1.57360   1700.00   150.000   12.1414   0.00286   59.7278   -1.4201   0.90248   12.1939   -0.0525   18.3875   0.2535094
 49  1    58.5404   1.65200   1770.00   150.000   12.1618   0.00263   59.7371   -1.1967   0.72440   12.2064   -0.0445   16.9107   0.2382597
 50  1    58.6663   1.74160   1850.00   150.000   12.2158   0.00254   58.9355   -0.2693   0.15461   12.2260   -0.0102   4.00660   0.2221623
<-------------------------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   59.2156   -0.4154   0.22683   12.2454   -0.0158   4.65280   0.2072385
 52  1    58.8179   1.92080   2010.00   150.000   12.2413   0.00282   59.5533   -0.7354   0.38287   12.2695   -0.0282   9.99534   0.1938180
 53  1    58.9342   1.98800   2070.00   150.000   12.2520   0.00379   59.7564   -0.8222   0.41358   12.2837   -0.0317   8.36759   0.1842716
 54  1    59.1212   2.11120   2180.00   150.000   12.2584   0.00401   60.4770   -1.3558   0.64219   12.3111   -0.0527   13.1305   0.1685368
 55  1    59.2891   2.18960   2250.00   150.000   12.2828   0.00503   60.4104   -1.1213   0.51210   12.3268   -0.0439   8.72753   0.1593160
 56  1    59.3838   2.27920   2330.00   150.000   12.2963   0.00797   60.7112   -1.3274   0.58239   12.3487   -0.0524   6.57268   0.1492028
 57  1    63.7709   1.12560   1300.00   150.000   11.9339   0.00325   62.4443   1.32662   1.17859   11.8900   0.04395   13.5117   0.3658546
 58  1    63.6024   1.17040   1340.00   150.000   11.9447   0.00340   62.4430   1.15936   0.99056   11.9061   0.03863   11.3586   0.3523934
 59  1    63.4838   1.26000   1420.00   150.000   11.9513   0.00291   62.8907   0.59312   0.47073   11.9314   0.01990   6.84811   0.3274369
 60  1    63.4353   1.32720   1480.00   150.000   11.9543   0.00321   63.2845   0.15076   0.11360   11.9493   0.00508   1.58178   0.3095616
 61  1    63.4263   1.40560   1550.00   150.000   11.9587   0.00173   63.7178   -0.2915   0.20735   11.9686   -0.0099   5.71894   0.2907766
 62  1    63.4708   1.49520   1630.00   150.000   11.9641   0.00191   64.2050   -0.7343   0.49109   11.9891   -0.0250   13.0788   0.2702385
 63  1    63.4788   1.55120   1680.00   150.000   11.9715   0.00200   64.3886   -0.9098   0.58654   12.0026   -0.0311   15.5628   0.2582774
 64  1    63.4561   1.64080   1760.00   150.000   11.9934   0.00234   64.3916   -0.9355   0.57014   12.0258   -0.0323   13.8271   0.2404018
 65  1    63.4578   1.71920   1830.00   150.000   12.0151   0.00190   64.3264   -0.8686   0.50521   12.0454   -0.0303   15.9532   0.2261407
 66  1    63.4820   1.79760   1900.00   150.000   12.0372   0.00200   64.2561   -0.7741   0.43066   12.0644   -0.0272   13.6451   0.2128350
 67  1    63.4522   1.88720   1980.00   150.000   12.0589   0.00209   64.2836   -0.8314   0.44055   12.0884   -0.0295   14.1260   0.1988318
 68  1    63.5647   1.97680   2060.00   150.000   12.0863   0.00276   64.1578   -0.5931   0.30004   12.1076   -0.0213   7.71601   0.1859256
 69  1    63.7663   2.11120   2180.00   150.000   12.1088   0.00246   64.4974   -0.7311   0.34629   12.1353   -0.0265   10.7651   0.1687132
 70  1    63.8600   2.22320   2280.00   150.000   12.1322   0.00476   64.6599   -0.7999   0.35980   12.1615   -0.0293   6.16274   0.1556312
 71  1    63.9175   2.32400   2370.00   150.000   12.1588   0.00333   64.6584   -0.7409   0.31881   12.1863   -0.0274   8.23227   0.1454485
 72  1    64.2285   2.38000   2420.00   150.000   12.1796   0.00397   64.5014   -0.2729   0.11468   12.1897   -0.0102   2.55996   0.1400150
 73  1    64.2644   2.48080   2510.00   150.000   12.2196   0.00305   64.1611   0.10325   0.04162   12.2157   0.00390   1.27833   0.1311052
 74  1    64.1073   2.51440   2540.00   150.000   12.2416   0.00389   63.8216   0.28571   0.11363   12.2308   0.01087   2.79490   0.1282169
 75  1    83.7593   1.26000   1420.00   150.000   11.3323   0.00310   83.9695   -0.2101   0.16677   11.3377   -0.0054   1.74638   0.3266829
 76  1    83.8346   1.33840   1490.00   150.000   11.3411   0.00342   84.1919   -0.3573   0.26695   11.3503   -0.0092   2.70148   0.3059168
 77  1    83.9210   1.41680   1560.00   150.000   11.3796   0.00341   83.2761   0.64487   0.45516   11.3627   0.01687   4.95197   0.2869460
 78  1    84.2479   1.55120   1680.00   150.000   11.3835   0.00317   84.0969   0.15096   0.09732   11.3795   0.00397   1.25285   0.2575439
 79  1    84.3992   1.61840   1740.00   150.000   11.3960   0.00245   84.1037   0.29552   0.18260   11.3882   0.00780   3.18170   0.2444712
 80  1    84.4442   1.69680   1810.00   150.000   11.4172   0.00298   83.8730   0.57123   0.33665   11.4020   0.01520   5.09619   0.2296300
 81  1    84.4649   1.77520   1880.00   150.000   11.4407   0.00254   83.5584   0.90647   0.51063   11.4164   0.02432   9.56420   0.2162654
 82  1    84.4635   1.86480   1960.00   150.000   11.4700   0.00311   83.1279   1.33562   0.71623   11.4337   0.03621   11.6385   0.2018306
 83  1    84.4695   1.97680   2060.00   150.000   11.4938   0.00347   83.0676   1.40188   0.70917   11.4554   0.03839   11.0494   0.1855863
 84  1    84.3718   2.10000   2170.00   150.000   11.5203   0.00710   82.9989   1.37287   0.65375   11.4823   0.03804   5.36077   0.1683600
 85  1    84.3526   2.17840   2240.00   150.000   11.5095   0.00636   83.9517   0.40086   0.18401   11.4984   0.01112   1.74902   0.1596627
 86  1    84.3375   2.27920   2330.00   150.000   11.5130   0.00536   84.5541   -0.2167   0.09506   11.5190   -0.0060   1.12650   0.1493037
 87  1    84.6732   2.40240   2440.00   150.000   11.5496   0.00623   84.1367   0.53657   0.22335   11.5345   0.01513   2.42931   0.1372452
 88  1    84.6227   2.48080   2510.00   150.000   11.5596   0.00717   84.3513   0.27141   0.10940   11.5519   0.00770   1.07331   0.1301322
 89  1    92.4086   1.47280   1610.00   150.000   11.2253   0.00678   89.7594   2.64922   1.79876   11.1613   0.06403   9.43798   0.2697698
 90  1    92.4186   1.69680   1810.00   150.000   11.2230   0.00358   91.4682   0.95044   0.56014   11.1998   0.02316   6.47290   0.2291647
 91  1    92.8268   1.80880   1910.00   150.000   11.2114   0.00237   92.7475   0.07930   0.04384   11.2095   0.00193   0.81486   0.2107424
 92  1    92.8125   1.57360   1700.00   150.000   11.1689   0.00178   92.8151   -0.0026   0.00166   11.1690  -0.00006   0.03427   0.2535447
 93  1    92.7971   1.46160   1600.00   150.000   11.1518   0.00176   92.7287   0.06838   0.04679   11.1502   0.00162   0.92171   0.2775417
 94  1    93.0799   1.75280   1860.00   150.000   11.1819   0.00201   93.5626   -0.4827   0.27537   11.1936   -0.0116   5.78725   0.2201258
 95  1    93.2651   1.84240   1940.00   150.000   11.1915   0.00212   93.8096   -0.5444   0.29550   11.2047   -0.0132   6.22017   0.2054972
 96  1    93.4954   1.95440   2040.00   150.000   11.2112   0.00321   93.8036   -0.3082   0.15770   11.2188   -0.0075   2.34663   0.1886202
 97  1    93.6135   2.04400   2120.00   150.000   11.2305   0.00254   93.6628   -0.0493   0.02410   11.2317   -0.0012   0.47650   0.1768748
 98  1    93.7267   2.16720   2230.00   150.000   11.2545   0.00216   93.5764   0.15034   0.06937   11.2508   0.00373   1.72681   0.1620765
 99  1    94.0063   2.34640   2390.00   150.000   11.2763   0.00251   93.9981   0.00819   0.00349   11.2760   0.00020   0.08127   0.1432296
100  1    94.0082   2.44720   2480.00   150.000   11.3218   0.00372   92.9263   1.08193   0.44211   11.2943   0.02752   7.40048   0.1337550
<-------------------------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   93.4938   0.76535   0.30304   11.3022   0.01950   4.47705   0.1269955
102  1    108.263   1.60720   1730.00   150.000   10.7924   0.00317   110.221   -1.9582   1.21839   10.8323   -0.0398   12.5813   0.2456841
103  1    108.554   1.68560   1800.00   150.000   10.7941   0.00283   110.705   -2.1505   1.27582   10.8379   -0.0438   15.4717   0.2312643
104  1    109.100   1.87600   1970.00   150.000   10.8122   0.00211   111.179   -2.0793   1.10838   10.8549   -0.0427   20.2716   0.2002244
105  1    109.347   1.61840   1740.00   150.000   10.7958   0.00192   110.135   -0.7882   0.48700   10.8118   -0.0160   8.32468   0.2444453
106  1    109.266   1.49520   1630.00   150.000   10.7874   0.00176   109.664   -0.3983   0.26641   10.7954   -0.0080   4.57068   0.2699146
107  1    109.210   1.39440   1540.00   150.000   10.7763   0.00180   109.492   -0.2814   0.20179   10.7820   -0.0056   3.13259   0.2929942
108  1    109.146   1.28240   1440.00   150.000   10.7660   0.00176   109.202   -0.0556   0.04334   10.7671   -0.0011   0.62882   0.3213750
109  1    109.052   1.17040   1340.00   150.000   10.7582   0.00195   108.792   0.26025   0.22236   10.7530   0.00516   2.65160   0.3524715
110  1    109.097   1.17040   1340.00   150.000   10.7565   0.00201   108.878   0.21945   0.18750   10.7521   0.00435   2.15893   0.3523860
111  1    109.504   1.57360   1700.00   150.000   10.7856   0.00200   110.320   -0.8159   0.51847   10.8020   -0.0165   8.24599   0.2532695
112  1    109.609   1.68560   1800.00   150.000   10.7949   0.00190   110.661   -1.0519   0.62406   10.8163   -0.0213   11.2360   0.2318440
113  1    109.780   1.74160   1850.00   150.000   10.7970   0.00186   110.962   -1.1822   0.67880   10.8210   -0.0240   12.9170   0.2219675
114  1    109.961   1.89840   1990.00   150.000   10.8106   0.00205   111.421   -1.4604   0.76929   10.8405   -0.0299   14.5602   0.1969074
115  1    110.057   1.98800   2070.00   150.000   10.8249   0.00238   111.365   -1.3085   0.65820   10.8518   -0.0269   11.3061   0.1841442
116  1    110.219   2.08880   2160.00   150.000   10.8502   0.00258   110.862   -0.6429   0.30778   10.8635   -0.0133   5.17968   0.1711196
117  1    110.303   2.18960   2250.00   150.000   10.8687   0.00300   110.698   -0.3949   0.18035   10.8770   -0.0083   2.74951   0.1592166
118  1    110.562   2.26800   2320.00   150.000   10.8740   0.00369   111.010   -0.4478   0.19745   10.8834   -0.0094   2.54722   0.1505839
119  1    110.756   2.36880   2410.00   150.000   10.8899   0.00549   110.977   -0.2212   0.09336   10.8946   -0.0047   0.85066   0.1399565
120  1    110.707   2.49200   2520.00   150.000   10.9344   0.00455   109.776   0.93069   0.37347   10.9145   0.01993   4.37481   0.1295094
121  1    110.928   2.57040   2590.00   150.000   10.9509   0.00494   109.575   1.35346   0.52656   10.9218   0.02914   5.89889   0.1230673
122  1    115.855   1.70800   1820.00   150.000   10.6053   0.00627   120.637   -4.7820   2.79976   10.6956   -0.0903   14.4135   0.2224709
123  1    116.306   1.71920   1830.00   150.000   10.5870   0.00644   121.713   -5.4075   3.14535   10.6885   -0.1015   15.7718   0.2201758
124  1    116.740   1.90960   2000.00   150.000   10.6021   0.00547   122.261   -5.5207   2.89100   10.7066   -0.1044   19.0870   0.1923600
125  1    117.407   1.97680   2060.00   150.000   10.6257   0.00423   121.478   -4.0714   2.05957   10.7031   -0.0774   18.2792   0.1843713
126  1    117.832   2.13360   2200.00   150.000   10.6405   0.00487   121.814   -3.9818   1.86625   10.7167   -0.0762   15.6502   0.1643489
127  1    118.498   2.30160   2350.00   150.000   10.6947   0.00651   120.179   -1.6807   0.73023   10.7274   -0.0326   5.01552   0.1454124
128  1    118.847   2.39120   2430.00   150.000   10.6960   0.00459   120.757   -1.9100   0.79875   10.7332   -0.0372   8.08797   0.1381068
129  1    118.550   1.90960   2000.00   150.000   10.6173   0.00962   121.446   -2.8955   1.51629   10.6718   -0.0545   5.66705   0.1859578
130  1    118.524   1.79760   1900.00   150.000   10.6006   0.00661   121.537   -3.0129   1.67608   10.6570   -0.0563   8.51735   0.2073302
131  1    118.494   1.68560   1800.00   150.000   10.5952   0.00854   121.022   -2.5281   1.49979   10.6423   -0.0471   5.50721   0.2212983
132  1    118.350   1.57360   1700.00   150.000   10.5937   0.00797   120.300   -1.9499   1.23912   10.6299   -0.0362   4.54118   0.2424036
133  1    118.373   1.46160   1600.00   150.000   10.5816   0.00963   120.156   -1.7833   1.22012   10.6144   -0.0329   3.41519   0.2581842
134  1    118.240   1.23760   1400.00   150.000   10.5806   0.00776   118.600   -0.3603   0.29109   10.5872   -0.0066   0.85008   0.3154752
135  1    128.752   1.15920   1330.00   150.000   10.4041   0.00358   128.097   0.65536   0.56536   10.3931   0.01101   3.07137   0.3513192
136  1    129.081   1.33840   1490.00   150.000   10.4082   0.00403   129.136   -0.0551   0.04117   10.4092  -0.00093   0.23045   0.3022600
137  1    129.340   1.52880   1660.00   150.000   10.4126   0.00374   130.249   -0.9086   0.59434   10.4280   -0.0154   4.11815   0.2598685
138  1    129.907   1.67440   1790.00   150.000   10.4085   0.00548   131.537   -1.6293   0.97304   10.4362   -0.0277   5.04828   0.2287327
139  1    130.211   1.82000   1920.00   150.000   10.4056   0.00417   132.756   -2.5452   1.39843   10.4490   -0.0433   10.3794   0.2067128
140  1    130.971   2.02160   2100.00   150.000   10.4077   0.00481   134.085   -3.1145   1.54064   10.4609   -0.0532   11.0697   0.1775294
141  1    131.695   2.17840   2240.00   150.000   10.4277   0.00481   134.036   -2.3402   1.07427   10.4679   -0.0402   8.35735   0.1589637
142  1    132.596   2.40240   2440.00   150.000   10.4588   0.00461   133.836   -1.2401   0.51620   10.4803   -0.0215   4.67219   0.1368198
143  1    148.509   1.20400   1370.00   150.000   10.0719   0.00428   149.775   -1.2664   1.05179   10.0902   -0.0183   4.27251   0.3337571
144  1    148.906   1.42800   1570.00   150.000   10.0723   0.00384   151.361   -2.4548   1.71905   10.1079   -0.0356   9.27144   0.2800078
145  1    149.347   1.60720   1730.00   150.000   10.0751   0.00383   152.452   -3.1044   1.93158   10.1203   -0.0452   11.8140   0.2429474
146  1    149.948   1.79760   1900.00   150.000   10.0741   0.00659   153.892   -3.9439   2.19399   10.1317   -0.0576   8.73459   0.2039098
147  1    68.9000   0.40000   300.000   0.00000   11.5490   0.00452   67.0605   1.83955   4.59887   11.4975   0.05146   11.3940   5.3925710
148  1    84.8000   0.40000   300.000   0.00000   11.0747   0.00452   85.7103   -0.9103   2.27570   11.0957   -0.0210   4.64083   5.0313358
149  1    101.100   0.20000   300.000   0.00000   10.7345   0.00452   101.763   -0.6626   3.31318   10.7475   -0.0131   2.88957   10.777104
150  1    70.3000   0.10000   300.000   0.00000   11.4752   0.00301   69.7105   0.58952   5.89523   11.4591   0.01609   5.34311   45.344929
151  1    39.0000   0.10000   300.000   0.00000   12.4839   0.00452   39.8787   -0.8787   8.78731   12.5213   -0.0374   8.28610   46.734875
152  1    44.3000   0.10000   300.000   0.00000   12.3062   0.00452   44.2442   0.05579   0.55786   12.3041   0.00218   0.48374   43.015690
153  1    112.300   0.50000   300.000   0.00000   10.5297   0.00903   112.700   -0.4004   0.80081   10.5369   -0.0072   0.79286   1.9814104
154  1    130.600   0.50000   300.000   0.00000   10.2753   0.00903   127.830   2.76975   5.53951   10.2318   0.04345   4.80975   1.7435446
155  1    148.500   0.60000   300.000   0.00000   10.0103   0.00753   145.650   2.85025   4.75042   9.97088   0.03942   5.23733   1.5397151
156  1    170.500   0.60000   300.000   0.00000   9.74232   0.00753   166.144   4.35590   7.25983   9.68962   0.05270   7.00046   1.3589690
157  1    185.500   0.60000   300.000   0.00000   9.47283   0.00753   189.667   -4.1666   6.94440   9.51800   -0.0452   6.00151   1.1748811
158  1    198.200   0.60000   300.000   0.00000   9.37948   0.00753   198.581   -0.3814   0.63573   9.38339   -0.0039   0.51879   1.1116630
159  1    214.500   0.60000   300.000   0.00000   9.23043   0.00753   213.720   0.78011   1.30018   9.22305   0.00738   0.98095   1.0122437

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 159 DATA:
      CHI^2 (WEIGHTED)=   1.6605
      MAXIMUM DELTA-PRESSURE=-5.521


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0
    V0   :     100.0     -99.4      96.0      20.8
    K0   :     -99.4     100.0     -98.4     -23.2
    Kp   :      96.0     -98.4     100.0      23.7
    Gamm0:      20.8     -23.2      23.7     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp        Gamm0
    V0   :   0.00664  -0.45397   0.00944   0.00088
    K0   :  -0.45397  31.42990  -0.66572  -0.06768
    Kp   :   0.00944  -0.66572   0.01455   0.00149
    Gamm0:   0.00088  -0.06768   0.00149   0.00271

*****WARNING:     T  has some esds=0: This may make weights and LS results invalid


 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/combined-errors/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:  15.34(8)          :Reference pressure volume: units are cm^3/mol
      K0:  114(6)            :Bulk modulus: units are GPa
      Kp:  5.07(12)          :dK/dP: dimensionless
     Kpp: -0.0535            :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:  2.49(5)           :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/combined-errors/fitted.eos


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


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>