***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 13:52                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-volume/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-volume/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-volume/run.log


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>load /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6.eos


Successfully opened file with eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6.eos

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :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:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 

INPUT EOS>x

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


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6EOSfittot-SataOhfuji-300K.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6EOSfittot-SataOhfuji-300K.dat



        The title on the file is:
             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:
           The calculated values are from:

  THE 167 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------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
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   26.5828   3.01369   2.32969   13.4909   0.20034   66.6062
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.3702   3.24709   2.34752   13.5297   0.22011   66.7117
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.3005   3.38059   2.29535   13.5662   0.23316   64.2890
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.7874   4.11756   2.59816   13.6031   0.29155   68.4916
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.0517   3.07602   2.81687   13.1944   0.18073   111.151
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.2366   2.99461   2.53437   13.2239   0.17798   89.3215
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.2471   3.17083   2.40944   13.2671   0.19234   37.0549
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.2471   3.17083   2.40944   13.2671   0.19234   37.0549
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.0639   1.58797   1.53279   12.7353   0.07574   27.5983
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.4256   1.34371   1.15917   12.7701   0.06487   24.7018
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.5182   1.15540   0.91698   12.8082   0.05657   23.4871
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.1130   1.81609   1.33458   12.8298   0.09035   48.7440
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   39.9674   1.83591   1.27564   12.8628   0.09262   26.9957
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.0505   1.86710   1.23944   12.8803   0.09492   42.0433
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.2489   1.94967   1.19641   12.9092   0.10042   26.8822
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.7333   1.92233   1.07609   12.9415   0.10034   25.3502
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.0682   1.09989   1.02832   12.5858   0.04905   11.5747
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   43.9159   1.08351   0.92576   12.6244   0.04910   12.0932
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.0183   0.97262   0.77884   12.6492   0.04449   10.6269
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.1321   1.76881   1.27878   12.6960   0.08316   35.3595
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.6593   1.19970   0.78473   12.7452   0.05726   17.7998
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.3049   1.60224   0.97650   12.7800   0.07791   26.4825
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   42.8241   2.11496   1.21438   12.8122   0.10480   28.9650
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.0285   1.97364   1.07123   12.8434   0.09894   25.2146
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.7072   2.36056   1.23615   12.8633   0.11981   27.6583
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   42.8547   2.34383   1.15939   12.8957   0.12058   23.1970
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   41.8885   3.35077   1.57876   12.9292   0.17675   37.8954
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.3826   2.95168   1.32102   12.9644   0.15734   31.9288
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   53.9608   0.22350   0.21573   12.2088   0.00844   2.21318
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   53.9400   0.33405   0.30907   12.2171   0.01267   5.78136
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.0375   0.25953   0.22175   12.2398   0.00994   4.97494
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.1189   0.10954   0.08617   12.2692   0.00424   2.43126
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.6737   0.46699   0.35186   12.2877   0.01828   8.91298
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.6903   0.47844   0.33243   12.3171   0.01896   7.68263
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.4704   0.75106   0.48418   12.3459   0.03020   9.07911
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.2824   0.93783   0.57550   12.3678   0.03813   8.30436
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.2951   0.92593   0.54569   12.3867   0.03794   7.90457
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.0441   1.19888   0.67535   12.4081   0.04969   12.8282
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.2397   0.99050   0.53761   12.4279   0.04132   10.2619
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.3055   0.93032   0.48153   12.4536   0.03922   9.44248
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   52.9584   1.33084   0.65110   12.4842   0.05703   13.1563
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.5269   1.69739   0.79555   12.5135   0.07389   15.0143
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.0846   -0.0865   0.07681   12.0913   -0.0031   1.00356
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.0839   -0.0276   0.02211   12.1199   -0.0010   0.29494
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.8021   -0.7169   0.54946   12.1330   -0.0260   8.09438
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   58.9005   -0.7740   0.56417   12.1485   -0.0283   10.1753
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.3705   -1.1343   0.75860   12.1761   -0.0418   14.6094
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.7261   -1.4184   0.90137   12.1938   -0.0526   18.4187
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.7174   -1.1770   0.71249   12.2055   -0.0439   16.6790
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   58.8981   -0.2319   0.13313   12.2243   -0.0088   3.45941
<-------------------------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
 51  1    58.8002   1.83120   1930.00   150.000   12.2293   0.00340   59.1574   -0.3572   0.19506   12.2429   -0.0136   4.01021
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.4745   -0.6566   0.34184   12.2663   -0.0252   8.94392
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.6623   -0.7281   0.36627   12.2799   -0.0281   7.42593
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.3543   -1.2330   0.58405   12.3061   -0.0480   11.9635
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.2711   -0.9820   0.44848   12.3211   -0.0385   7.65581
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.5519   -1.1681   0.51250   12.3421   -0.0462   5.79191
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.5418   1.22913   1.09197   11.8927   0.04089   12.5714
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.5290   1.07336   0.91709   11.9085   0.03591   10.5586
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   62.9527   0.53111   0.42152   11.9332   0.01789   6.15580
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.3288   0.10654   0.08028   11.9505   0.00360   1.12143
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.7418   -0.3155   0.22445   11.9692   -0.0107   6.21458
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.2063   -0.7356   0.49196   11.9889   -0.0251   13.1485
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.3764   -0.8976   0.57864   12.0021   -0.0308   15.4082
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.3591   -0.9030   0.55032   12.0244   -0.0313   13.3904
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.2766   -0.8187   0.47623   12.0435   -0.0286   15.0868
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.1893   -0.7073   0.39346   12.0619   -0.0249   12.5039
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.1970   -0.7448   0.39467   12.0852   -0.0265   12.6912
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.0523   -0.4876   0.24668   12.1035   -0.0175   6.36051
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.3620   -0.5957   0.28216   12.1302   -0.0216   8.79286
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.5002   -0.6403   0.28799   12.1554   -0.0235   4.94362
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.4776   -0.5602   0.24104   12.1793   -0.0208   6.23542
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.3095   -0.0810   0.03404   12.1823   -0.0030   0.76118
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   63.9492   0.31517   0.12704   12.2073   0.01192   3.90667
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.6037   0.50358   0.20028   12.2222   0.01919   4.93226
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   83.9329   -0.1735   0.13772   11.3365   -0.0045   1.45058
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.1348   -0.3002   0.22426   11.3486   -0.0078   2.28224
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.2056   0.71545   0.50497   11.3605   0.01881   5.52290
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   83.9908   0.25715   0.16577   11.3764   0.00679   2.14474
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   83.9824   0.41684   0.25756   11.3847   0.01106   4.51056
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.7358   0.70842   0.41750   11.3979   0.01894   6.35128
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.4061   1.05882   0.59645   11.4119   0.02855   11.2260
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   82.9588   1.50469   0.80689   11.4287   0.04098   13.1720
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.8754   1.59406   0.80639   11.4497   0.04385   12.6204
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.7817   1.59009   0.75718   11.4758   0.04424   6.23516
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.7132   0.63933   0.29349   11.4914   0.01781   2.80105
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.2921   0.04535   0.01990   11.5114   0.00127   0.23718
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.8523   0.82092   0.34171   11.5261   0.02324   3.73070
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.0503   0.57241   0.23074   11.5430   0.01630   2.27242
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.6369   2.77168   1.88191   11.1577   0.06737   9.93063
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.2846   1.13402   0.66833   11.1949   0.02778   7.76452
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.5317   0.29511   0.16315   11.2039   0.00723   3.05056
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.6501   0.16244   0.10323   11.1648   0.00391   2.19260
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.5898   0.20726   0.14180   11.1466   0.00494   2.81404
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.3535   -0.2735   0.15606   11.1883   -0.0066   3.29753
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.5797   -0.3146   0.17075   11.1989   -0.0077   3.61307
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.5505   -0.0551   0.02820   11.2123   -0.0014   0.42186
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.3923   0.22124   0.10824   11.2247   0.00547   2.15070
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.2817   0.44505   0.20536   11.2432   0.01110   5.14038
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.6652   0.34107   0.14536   11.2674   0.00859   3.42201
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.5807   1.42747   0.58331   11.2851   0.03648   9.80711
<-------------------------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
101  1    94.2592   2.52560   2550.00   150.000   11.3215   0.00436   93.1295   1.12968   0.44729   11.2926   0.02891   6.63735
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   109.923   -1.6597   1.03264   10.8262   -0.0340   10.7325
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.385   -1.8309   1.08621   10.8314   -0.0376   13.2571
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   110.815   -1.7155   0.91447   10.8474   -0.0355   16.8309
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   109.835   -0.4878   0.30143   10.8055   -0.0100   5.18609
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.395   -0.1295   0.08663   10.7898   -0.0026   1.49590
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.248   -0.0376   0.02698   10.7768  -0.00076   0.42133
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   108.988   0.15848   0.12358   10.7626   0.00318   1.80425
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.610   0.44201   0.37766   10.7491   0.00882   4.53261
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.695   0.40198   0.34345   10.7482   0.00802   3.98038
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.028   -0.5240   0.33302   10.7960   -0.0106   5.33149
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.341   -0.7326   0.43463   10.8096   -0.0150   7.87736
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.629   -0.8487   0.48731   10.8141   -0.0174   9.33198
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.051   -1.0901   0.57423   10.8328   -0.0225   10.9375
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   110.977   -0.9206   0.46306   10.8437   -0.0191   8.00270
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.458   -0.2388   0.11433   10.8549   -0.0050   1.93567
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.275   0.02774   0.01267   10.8679   0.00058   0.19393
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.569   -0.0075   0.00329   10.8739  -0.00016   0.04293
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.518   0.23813   0.10053   10.8846   0.00505   0.92071
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.303   1.40392   0.56337   10.9039   0.03022   6.63576
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.089   1.83984   0.71578   10.9109   0.03982   8.06113
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.230   -4.3755   2.56180   10.6883   -0.0832   13.2791
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.295   -4.9893   2.90213   10.6811   -0.0943   14.6525
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   121.798   -5.0579   2.64869   10.6982   -0.0963   17.6047
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.009   -3.6019   1.82208   10.6943   -0.0689   16.2784
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.311   -3.4783   1.63026   10.7073   -0.0670   13.7593
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.657   -1.1590   0.50356   10.7171   -0.0226   3.47988
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.213   -1.3663   0.57140   10.7225   -0.0267   5.82136
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   120.990   -2.4399   1.27768   10.6633   -0.0463   4.80736
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.104   -2.5797   1.43509   10.6489   -0.0486   7.34230
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.617   -2.1232   1.25960   10.6348   -0.0398   4.65714
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   119.926   -1.5760   1.00153   10.6229   -0.0294   3.69598
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.809   -1.4364   0.98274   10.6080   -0.0267   2.77022
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.322   -0.0817   0.06602   10.5818   -0.0015   0.19416
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.757   0.99501   0.85836   10.3870   0.01684   4.69964
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.740   0.34093   0.25473   10.4022   0.00580   1.43686
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.797   -0.4568   0.29881   10.4201   -0.0078   2.08613
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.040   -1.1328   0.67654   10.4277   -0.0194   3.53581
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.217   -2.0065   1.10247   10.4398   -0.0344   8.24183
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.493   -2.5225   1.24779   10.4509   -0.0434   9.02855
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.413   -1.7180   0.78865   10.4572   -0.0297   6.17800
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.174   -0.5777   0.24048   10.4687   -0.0101   2.19100
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.216   -0.7077   0.58775   10.0820   -0.0103   2.40713
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.727   -1.8217   1.27568   10.0987   -0.0266   6.93618
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.765   -2.4180   1.50448   10.1104   -0.0355   9.27585
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.149   -3.2010   1.78072   10.1210   -0.0471   7.14579
147  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4814   -1.4814   3.79838   12.5468   -0.0632   1.01233
148  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8612   -0.5612   1.26677   12.3280   -0.0220   0.35816
149  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.209   -0.9086   0.80910   10.5458   -0.0164   0.31090
150  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.256   2.34450   1.79517   10.2380   0.03706   0.72132
<-------------------------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
151  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.958   2.54240   1.71206   9.97461   0.03546   0.70842
152  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.294   4.20596   2.46684   9.69076   0.05133   1.05379
153  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.609   -4.1086   2.21490   9.51757   -0.0450   0.94930
154  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.438   -0.2380   0.12008   9.38173   -0.0025   0.05247
155  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.424   1.07648   0.50185   9.21994   0.01029   0.22286
156  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.7017   1.19833   1.73923   11.5150   0.03367   0.58317
157  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3216   -1.5216   1.79437   11.1097   -0.0352   0.63637
158  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.320   -1.1201   1.10686   10.7564   -0.0222   0.41350
159  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3499   -0.0499   0.07094   11.4763   -0.0014   0.02387
160  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6678   0.53220   1.23194   12.3718   0.02148   0.34666
161  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4967   1.80326   3.65774   12.1385   0.06663   1.09181
162  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2907   -1.9907   3.53581   11.8963   -0.0645   1.09109
163  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.1026   0.79738   1.35379   11.8123   0.02543   0.42959
164  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3546   1.34542   2.07948   11.6353   0.03988   0.68324
165  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3829   0.81705   1.21584   11.5629   0.02339   0.40380
166  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.373   -1.7726   1.60275   10.5768   -0.0323   0.61215
167  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.708   -2.6081   2.17161   10.4092   -0.0438   0.84559

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

EOSFIT-7.6>fit
     167 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :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:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42(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 change these EoS parameters or the EoS type? (Y/N) <N>?n

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

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

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(V),




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37000  [NOT REFINED]
 K0      0       115.49000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.62347          0.20676          0.03340           6.19
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 = 417.38 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37000  [NOT REFINED]
 K0      0       115.49000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.62618          0.00270          0.02959           0.09
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 = 321.22 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37000  [NOT REFINED]
 K0      0       115.49000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.62621          0.00003          0.02960           0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 = 321.22 (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      0        15.37000  [NOT REFINED]
 K0      0       115.49000  [NOT REFINED]
 Kp      0         4.99000  [NOT REFINED]
 Kpp     0        -0.05073  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.62621          0.00003          0.02960           0.00
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 = 321.22 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE 167 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------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
  1  1    29.5964   1.29360   1450.00   150.000   13.6912   0.00301   27.3263   2.27011   1.75488   13.5386   0.15259   50.7321   531.75519
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   27.1688   2.44849   1.77016   13.5818   0.16798   50.9120   463.17981
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   27.1540   2.52709   1.71584   13.6228   0.17656   48.6835   398.42990
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   26.7102   3.19471   2.01585   13.6653   0.22942   53.8952   312.63086
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.6678   2.45988   2.25264   13.2294   0.14576   89.6465   1410.4867
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.9068   2.32434   1.96711   13.2625   0.13943   69.9751   961.74097
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.9992   2.41877   1.83797   13.3112   0.14826   28.5625   148.32478
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.9992   2.41877   1.83797   13.3112   0.14826   28.5625   148.32478
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.6328   1.01906   0.98365   12.7621   0.04894   17.8326   312.67303
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   41.0683   0.70101   0.60474   12.8009   0.03411   12.9868   348.81339
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   41.2218   0.45184   0.35860   12.8425   0.02231   9.26242   424.65607
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.8783   1.05078   0.77218   12.8674   0.05276   28.4631   748.92700
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.7806   1.02271   0.71061   12.9033   0.05210   15.1860   225.78137
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.9045   1.01308   0.67252   12.9232   0.05204   23.0481   529.33112
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   41.1778   1.02076   0.62639   12.9565   0.05317   14.2328   199.31941
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   41.7574   0.89827   0.50284   12.9943   0.04747   11.9932   182.12006
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.6520   0.51608   0.48249   12.6117   0.02317   5.46709   113.48206
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.5606   0.43880   0.37492   12.6534   0.02003   4.93362   127.72947
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.7102   0.28070   0.22477   12.6808   0.01294   3.09160   122.11731
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.9068   0.99418   0.71875   12.7320   0.04716   20.0514   415.13824
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   44.5217   0.33728   0.22062   12.7862   0.01626   5.05401   226.27397
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   44.2362   0.67101   0.40895   12.8249   0.03298   11.2106   283.28510
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.8176   1.12145   0.64392   12.8608   0.05621   15.5361   196.64159
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   44.0834   0.91877   0.49868   12.8957   0.04663   11.8829   170.68742
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   43.8037   1.26406   0.66195   12.9181   0.06499   15.0018   145.01164
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   44.0196   1.17890   0.58315   12.9548   0.06148   11.8282   103.56711
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   43.1167   2.12250   1.00005   12.9923   0.11360   24.3562   138.29955
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   43.6789   1.65541   0.74087   13.0321   0.08962   18.1860   125.54420
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.5116   -0.3273   0.31592   12.2297   -0.0124   3.26002   98.853340
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.5175   -0.2435   0.22530   12.2391   -0.0093   4.23923   301.82758
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.6685   -0.3715   0.31745   12.2640   -0.0143   7.16805   370.60986
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.8105   -0.5820   0.45785   12.2962   -0.0227   13.0114   495.46216
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   54.3996   -0.2589   0.19511   12.3162   -0.0102   4.97920   368.87411
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   54.4839   -0.3152   0.21901   12.3486   -0.0126   5.10205   261.10638
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   54.3323   -0.1108   0.07143   12.3806   -0.0045   1.35165   148.70450
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   54.1922   0.02805   0.01721   12.4048   0.00115   0.25092   80.019600
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   54.2458   -0.0247   0.01458   12.4256   -0.0010   0.21319   74.393105
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   54.0429   0.20006   0.11270   12.4494   0.00838   2.16266   117.41843
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   54.2792   -0.0490   0.02662   12.4712   -0.0021   0.51296   109.68775
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   54.3997   -0.1638   0.08480   12.4998   -0.0070   1.68156   105.23545
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   54.1216   0.16766   0.08203   12.5339   0.00727   1.67710   100.67786
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   53.7456   0.47868   0.22435   12.5663   0.02110   4.28807   81.039566
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.6835   -0.6854   0.60889   12.1129   -0.0247   8.00251   135.27283
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.7566   -0.7003   0.56080   12.1445   -0.0256   7.54054   114.76564
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.5076   -1.4223   1.09009   12.1590   -0.0520   16.1692   126.61345
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.6463   -1.5198   1.10773   12.1762   -0.0560   20.1223   171.66133
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   60.1901   -1.9538   1.30671   12.2069   -0.0726   25.3636   163.77603
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   60.5926   -2.2849   1.45203   12.2266   -0.0854   29.9187   165.45180
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   60.6315   -2.0911   1.26582   12.2403   -0.0787   29.8928   197.80380
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.8679   -1.2016   0.68994   12.2615   -0.0460   18.0947   222.80858
<-------------------------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
 51  1    58.8002   1.83120   1930.00   150.000   12.2293   0.00340   60.1813   -1.3811   0.75422   12.2825   -0.0532   15.6590   125.98537
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   60.5526   -1.7347   0.90312   12.3084   -0.0674   23.8741   184.33392
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   60.7812   -1.8470   0.92906   12.3239   -0.0722   19.0390   103.25420
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   61.5473   -2.4261   1.14916   12.3537   -0.0955   23.8091   92.740982
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   61.5122   -2.2231   1.01532   12.3708   -0.0883   17.5390   60.140820
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   61.8474   -2.4636   1.08093   12.3946   -0.0986   12.3692   24.284092
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   63.1349   0.63601   0.56504   11.9123   0.02127   6.54091   106.86853
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   63.1489   0.45351   0.38748   11.9292   0.01526   4.48635   98.673615
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.6256   -0.1418   0.11254   11.9559   -0.0048   1.65472   136.08066
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   64.0415   -0.6062   0.45675   11.9747   -0.0206   6.42553   111.62367
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   64.5012   -1.0748   0.76469   11.9953   -0.0368   21.3174   388.13681
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   65.0191   -1.5483   1.03555   12.0171   -0.0533   27.8832   317.49466
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   65.2227   -1.7440   1.12427   12.0316   -0.0603   30.1680   292.41223
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   65.2597   -1.8036   1.09924   12.0562   -0.0630   26.9653   217.77014
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   65.2249   -1.7671   1.02786   12.0772   -0.0623   32.8409   336.61771
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   65.1854   -1.7034   0.94759   12.0976   -0.0606   30.3873   309.61636
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   65.2477   -1.7955   0.95138   12.1232   -0.0645   30.8845   288.48474
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   65.1578   -1.5931   0.80590   12.1439   -0.0579   20.9876   169.28403
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   65.5490   -1.7827   0.84441   12.1740   -0.0655   26.5978   216.79272
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   65.7555   -1.8955   0.85262   12.2023   -0.0704   14.8022   59.306290
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   65.7946   -1.8772   0.80774   12.2291   -0.0705   21.1481   123.29954
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   65.6610   -1.4326   0.60192   12.2334   -0.0541   13.6237   88.484711
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   65.3631   -1.0987   0.44289   12.2614   -0.0421   13.7929   155.02817
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   65.0387   -0.9314   0.37044   12.2773   -0.0360   9.24531   97.297264
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.5785   -0.8192   0.65016   11.3534   -0.0213   6.88039   70.036659
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.8268   -0.9922   0.74132   11.3668   -0.0259   7.58357   57.809032
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.9456   -0.0246   0.01734   11.3800  -0.00065   0.19121   60.344154
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.8103   -0.5624   0.36253   11.3981   -0.0149   4.71826   70.000900
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.8423   -0.4431   0.27378   11.4076   -0.0118   4.82555   118.12049
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   84.6433   -0.1991   0.11732   11.4222   -0.0054   1.79629   81.229141
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   84.3614   0.10354   0.05832   11.4377   0.00281   1.10546   114.18629
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.9689   0.49457   0.26521   11.4561   0.01357   4.36226   78.411377
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.9535   0.51591   0.26098   11.4792   0.01430   4.11731   64.227165
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.9349   0.43695   0.20807   11.5078   0.01226   1.72796   15.766263
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   84.9127   -0.5602   0.25715   11.5250   -0.0157   2.47614   19.463213
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   85.5522   -1.2147   0.53295   11.5470   -0.0343   6.39930   27.397850
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   85.1882   -0.5149   0.21434   11.5641   -0.0147   2.36370   20.987165
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   85.4337   -0.8110   0.32692   11.5826   -0.0233   3.25205   15.965874
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   90.4020   2.00658   1.36242   11.1760   0.04904   7.22822   13.302589
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   92.1819   0.23674   0.13952   11.2169   0.00583   1.63079   47.700066
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   93.4947   -0.6680   0.36928   11.2276   -0.0165   6.95063   107.58008
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   93.4715   -0.6590   0.41882   11.1846   -0.0159   8.94870   183.19360
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   93.3444   -0.5473   0.37448   11.1647   -0.0131   7.47099   185.56206
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   94.2817   -1.2018   0.68562   11.2110   -0.0293   14.5802   145.23840
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   94.5617   -1.2965   0.70371   11.2231   -0.0318   14.9925   131.82323
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   94.6002   -1.1048   0.56527   11.2383   -0.0273   8.51536   58.835220
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   94.4964   -0.8829   0.43194   11.2522   -0.0220   8.64633   95.080635
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   94.4607   -0.7340   0.33868   11.2727   -0.0185   8.54331   134.42459
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   94.9526   -0.9464   0.40333   11.3000   -0.0241   9.57828   101.48421
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   93.9312   0.07703   0.03148   11.3196   0.00199   0.53411   48.176128
<-------------------------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
101  1    94.2592   2.52560   2550.00   150.000   11.3215   0.00436   94.5269   -0.2678   0.10602   11.3284   -0.0069   1.58857   35.156006
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.742   -2.4791   1.54247   10.8432   -0.0510   16.1141   41.342659
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   111.251   -2.6965   1.59976   10.8494   -0.0556   19.6296   51.677746
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.795   -2.6948   1.43645   10.8680   -0.0560   26.5953   95.024071
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.661   -1.3140   0.81194   10.8225   -0.0269   14.0418   112.83917
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   110.149   -0.8830   0.59053   10.8051   -0.0180   10.2449   133.57253
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.942   -0.7315   0.52462   10.7909   -0.0148   8.23736   126.01774
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.616   -0.4698   0.36635   10.7752   -0.0095   5.36999   130.13071
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   109.173   -0.1212   0.10359   10.7604   -0.0024   1.24744   105.91409
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   109.258   -0.1612   0.13771   10.7595   -0.0032   1.60124   98.838348
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.828   -1.3233   0.84094   10.8123   -0.0270   13.5299   103.30225
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   111.207   -1.5983   0.94821   10.8275   -0.0328   17.2745   115.33052
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   111.528   -1.7475   1.00340   10.8327   -0.0359   19.3215   120.20448
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   112.043   -2.0825   1.09698   10.8535   -0.0431   21.0192   99.987793
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   112.024   -1.9670   0.98943   10.8656   -0.0410   17.2102   75.167686
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   111.566   -1.3468   0.64476   10.8782   -0.0283   10.9883   65.786552
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   111.444   -1.1414   0.52129   10.8926   -0.0242   8.04719   49.276310
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   111.786   -1.2237   0.53955   10.8997   -0.0260   7.05062   32.898148
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   111.795   -1.0393   0.43875   10.9119   -0.0222   4.04953   15.069960
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   110.657   0.04995   0.02004   10.9331   0.00108   0.23785   22.751919
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   110.490   0.43787   0.17035   10.9411   0.00956   1.93449   19.650606
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   121.097   -5.2422   3.06921   10.7053   -0.1002   15.9908   8.9172163
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   122.167   -5.8614   3.40935   10.6981   -0.1114   17.3021   8.3090401
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.784   -6.0432   3.16465   10.7177   -0.1158   21.1543   11.650845
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   122.035   -4.6285   2.34143   10.7145   -0.0891   21.0415   19.879883
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   122.431   -4.5990   2.15551   10.7294   -0.0891   18.3087   15.251909
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   120.881   -2.3833   1.03552   10.7414   -0.0469   7.20549   8.9739637
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   121.491   -2.6442   1.10581   10.7479   -0.0521   11.3469   18.013952
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.976   -3.4262   1.79419   10.6823   -0.0653   6.78872   3.8266470
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   122.023   -3.4988   1.94637   10.6666   -0.0662   10.0110   7.9617949
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   121.470   -2.9760   1.76554   10.6511   -0.0561   6.56012   4.7547359
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.713   -2.3631   1.50170   10.6378   -0.0444   5.56761   5.4595404
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.530   -2.1573   1.47598   10.6215   -0.0402   4.17841   3.6983812
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.913   -0.6730   0.54377   10.5928   -0.0125   1.60559   5.6768184
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   128.292   0.45961   0.39649   10.3960   0.00780   2.17803   22.579035
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   129.378   -0.2973   0.22212   10.4131   -0.0051   1.25699   17.883997
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.546   -1.2056   0.78859   10.4330   -0.0207   5.52802   20.863018
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.874   -1.9663   1.17432   10.4421   -0.0338   6.16587   9.7076950
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   133.136   -2.9252   1.60726   10.4558   -0.0504   12.0750   16.674925
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   134.531   -3.5603   1.76113   10.4690   -0.0616   12.8130   12.613217
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   134.546   -2.8501   1.30834   10.4771   -0.0496   10.3096   12.825009
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   134.441   -1.8453   0.76810   10.4910   -0.0325   7.04414   14.385424
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.755   -1.2461   1.03494   10.0899   -0.0182   4.25168   11.569955
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   151.393   -2.4877   1.74211   10.1085   -0.0365   9.50526   14.378766
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   152.535   -3.1878   1.98343   10.1219   -0.0470   12.2761   14.538152
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   154.030   -4.0816   2.27059   10.1342   -0.0603   9.15074   4.8993869
147  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4822   -1.4822   3.80054   12.5468   -0.0632   1.01293   0.4668528
148  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8620   -0.5620   1.26858   12.3280   -0.0221   0.35870   0.4141455
149  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.209   -0.9089   0.80939   10.5458   -0.0164   0.31102   0.1190518
150  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.256   2.34425   1.79499   10.2380   0.03705   0.72124   0.0986526
<-------------------------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
151  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.958   2.54225   1.71195   9.97462   0.03545   0.70832   0.0808714
152  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.294   4.20589   2.46680   9.69076   0.05133   1.05375   0.0659057
153  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.609   -4.1086   2.21489   9.51757   -0.0450   0.94930   0.0534482
154  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.438   -0.2380   0.12006   9.38172   -0.0025   0.05245   0.0496554
155  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.423   1.07655   0.50189   9.21993   0.01029   0.22288   0.0441102
156  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.7023   1.19771   1.73833   11.5150   0.03366   0.58287   0.2464263
157  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3221   -1.5221   1.79495   11.1097   -0.0352   0.63658   0.1764862
158  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.321   -1.1205   1.10724   10.7564   -0.0222   0.41366   0.1382248
159  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3505   -0.0505   0.07180   11.4763   -0.0014   0.02415   0.2340639
160  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6686   0.53138   1.23004   12.3718   0.02145   0.34614   0.4393304
161  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4975   1.80248   3.65615   12.1385   0.06660   1.09133   0.3868425
162  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2914   -1.9914   3.53704   11.8963   -0.0646   1.09151   0.2997523
163  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.1033   0.79669   1.35261   11.8123   0.02541   0.42925   0.3009919
164  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3552   1.34477   2.07847   11.6353   0.03987   0.68294   0.2690396
165  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3836   0.81641   1.21490   11.5630   0.02337   0.40349   0.2529537
166  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.373   -1.7730   1.60306   10.5768   -0.0323   0.61230   0.1203817
167  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.708   -2.6084   2.17184   10.4092   -0.0438   0.84568   0.1055080

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 167 DATA:
      CHI^2 (WEIGHTED)= 321.2231
      MAXIMUM DELTA-PRESSURE=-6.043


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00088

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-volume/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :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:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.63(3)           :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-author-eosfit/without-own-cold-gamma-volume/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-volume/fitted.eos


EOSFIT-7.6>exit
