***********************************************************************************************************************
*                                                                                                                     *
*                                                     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-pressure/run.mcr

***** Running macro

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


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-pressure/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)?y
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P),




   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         2.47855          0.06184          0.03773           1.64
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   1.40 (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         2.47935          0.00079          0.03760           0.02
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   1.38 (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         2.47936          0.00001          0.03760           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 =   1.38 (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         2.47936          0.00001          0.03760           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 =   1.38 (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   26.8054   2.79105   2.15758   13.5051   0.18615   61.8880   0.5975854
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.6093   3.00801   2.17467   13.5451   0.20463   62.0205   0.5226730
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.5559   3.12510   2.12188   13.5830   0.21636   59.6580   0.4610122
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   26.0636   3.84135   2.42387   13.6216   0.27313   64.1640   0.3981540
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.2363   2.89140   2.64780   13.2048   0.17031   104.743   0.8385997
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.4374   2.79380   2.36442   13.2354   0.16650   83.5612   0.7162407
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4724   2.94557   2.23828   13.2802   0.17923   34.5291   0.5774152
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4724   2.94557   2.23828   13.2802   0.17923   34.5291   0.5774152
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.2346   1.41726   1.36801   12.7433   0.06773   24.6808   0.9317093
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.6184   1.15092   0.99285   12.7793   0.05569   21.2059   0.7441891
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.7292   0.94440   0.74953   12.8184   0.04636   19.2462   0.6298816
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.3424   1.58665   1.16597   12.8410   0.07915   42.7023   0.5400220
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.2112   1.59216   1.10628   12.8749   0.08056   23.4790   0.4827894
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.3064   1.61115   1.06953   12.8931   0.08216   36.3900   0.4406760
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.5272   1.67133   1.02561   12.9233   0.08637   23.1210   0.3765633
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   41.0401   1.61554   0.90435   12.9572   0.08463   21.3830   0.3133593
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.2435   0.92462   0.86446   12.5936   0.04132   9.74976   0.8740923
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.1094   0.89004   0.76046   12.6330   0.04042   9.95555   0.7300143
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.2259   0.76503   0.61261   12.6587   0.03508   8.37849   0.6412305
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.3644   1.53651   1.11083   12.7068   0.07243   30.7965   0.5226730
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.9178   0.94114   0.61561   12.7574   0.04505   14.0044   0.4278570
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.5840   1.32313   0.80639   12.7933   0.06454   21.9388   0.3714400
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.1218   1.81725   1.04344   12.8267   0.09035   24.9724   0.3296880
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.3446   1.65759   0.89969   12.8590   0.08340   21.2535   0.2945997
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   43.0357   2.03208   1.06414   12.8796   0.10353   23.9000   0.2742301
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.2036   1.99489   0.98679   12.9132   0.10304   19.8237   0.2446862
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.2563   2.98293   1.40545   12.9479   0.15803   33.8808   0.2219962
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.7708   2.56351   1.14729   12.9844   0.13728   27.8572   0.2002987
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.1264   0.05787   0.05586   12.2151   0.00219   0.57405   0.9317093
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.1136   0.16042   0.14842   12.2237   0.00610   2.78062   0.8560700
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.2271   0.06989   0.05971   12.2470   0.00268   1.34222   0.7300143
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.3266   -0.0982   0.07725   12.2773   -0.0038   2.18523   0.6188311
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.8917   0.24899   0.18760   12.2962   0.00977   4.76202   0.5677110
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.9286   0.24020   0.16690   12.3265   0.00954   3.86643   0.4827894
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.7290   0.49243   0.31745   12.3562   0.01985   5.96760   0.4155893
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.5554   0.66488   0.40800   12.3788   0.02711   5.90403   0.3765633
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.5803   0.64075   0.37763   12.3983   0.02633   5.48581   0.3473271
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.3437   0.89932   0.50660   12.4204   0.03739   9.65170   0.3173258
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.5514   0.67876   0.36841   12.4408   0.02841   7.05431   0.2945997
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.6336   0.60226   0.31173   12.4673   0.02547   6.13310   0.2679080
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.3071   0.98216   0.48051   12.4990   0.04224   9.74382   0.2393527
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.8921   1.33213   0.62436   12.5292   0.05821   11.8273   0.2196716
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.2647   -0.2666   0.23683   12.0978   -0.0096   3.09957   0.7892814
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.2861   -0.2298   0.18402   12.1273   -0.0084   2.46314   0.6412305
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.0141   -0.9289   0.71193   12.1408   -0.0338   10.5090   0.5873705
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.1246   -0.9981   0.72749   12.1568   -0.0366   13.1475   0.5312412
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.6167   -1.3804   0.92322   12.1853   -0.0510   17.8211   0.4473026
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.9863   -1.6786   1.06672   12.2035   -0.0624   21.8510   0.4038418
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.9918   -1.4515   0.87860   12.2159   -0.0543   20.6209   0.3664207
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.1891   -0.5229   0.30023   12.2354   -0.0199   7.82270   0.3296880
<-------------------------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   59.4646   -0.6644   0.36283   12.2547   -0.0254   7.48124   0.2982143
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.7980   -0.9800   0.51022   12.2788   -0.0378   13.3897   0.2710414
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.9979   -1.0637   0.53508   12.2930   -0.0412   10.8829   0.2530272
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.7121   -1.5909   0.75353   12.3203   -0.0621   15.4873   0.2243579
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.6433   -1.3542   0.61846   12.3359   -0.0533   10.5937   0.2085789
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.9403   -1.5565   0.68292   12.3577   -0.0618   7.74663   0.1925019
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.7203   1.05063   0.93339   11.8986   0.03501   10.7631   0.7892814
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.7155   0.88686   0.75774   11.9147   0.02972   8.73857   0.7300143
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.1551   0.32873   0.26090   11.9400   0.01109   3.81780   0.6298816
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.5431   -0.1078   0.08119   11.9577   -0.0037   1.13717   0.5677110
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9701   -0.5437   0.38684   11.9770   -0.0185   10.7322   0.5061468
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.4506   -0.9798   0.65531   11.9974   -0.0336   17.5532   0.4473026
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.6307   -1.1519   0.74257   12.0109   -0.0396   19.8188   0.4155893
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.6296   -1.1735   0.71520   12.0339   -0.0408   17.4440   0.3714400
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.5614   -1.1035   0.64188   12.0535   -0.0387   20.3849   0.3383352
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.4883   -1.0063   0.55982   12.0725   -0.0356   17.8385   0.3094667
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.5124   -1.0602   0.56177   12.0965   -0.0379   18.1144   0.2807787
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.3841   -0.8194   0.41450   12.1156   -0.0296   10.7188   0.2559024
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.7181   -0.9518   0.45084   12.1433   -0.0347   14.0936   0.2243579
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.8767   -1.0168   0.45735   12.1694   -0.0375   7.87626   0.2023219
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.8726   -0.9551   0.41099   12.1941   -0.0356   10.6700   0.1851517
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.7148   -0.4863   0.20433   12.1975   -0.0182   4.58488   0.1765412
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.3731   -0.1087   0.04382   12.2234   -0.0041   1.35275   0.1624862
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   64.0339   0.07338   0.02918   12.2385   0.00280   0.72068   0.1581726
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.1276   -0.3683   0.29230   11.3416   -0.0096   3.08309   0.6298816
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.3434   -0.5088   0.38016   11.3541   -0.0133   3.87445   0.5582494
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.4286   0.49246   0.34759   11.3664   0.01297   3.80819   0.4981761
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.2375   0.01036   0.00668   11.3829   0.00027   0.08642   0.4155893
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.2413   0.15796   0.09760   11.3916   0.00420   1.71144   0.3817933
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   84.0089   0.43533   0.25656   11.4052   0.01167   3.91104   0.3473271
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.6935   0.77145   0.43457   11.4196   0.02084   8.19609   0.3173258
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.2626   1.20093   0.64400   11.4369   0.03278   10.5361   0.2875647
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.1995   1.26997   0.64244   11.4585   0.03501   10.0779   0.2559024
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.1282   1.24357   0.59218   11.4854   0.03469   4.88862   0.2267574
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   84.0736   0.27893   0.12804   11.5015   0.00779   1.22494   0.2107293
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.6706   -0.3332   0.14618   11.5220   -0.0094   1.74349   0.1925019
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   84.2535   0.41976   0.17473   11.5374   0.01192   1.91319   0.1732644
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.4657   0.15704   0.06330   11.5548   0.00449   0.62526   0.1624862
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.8676   2.54102   1.72530   11.1632   0.06186   9.11853   0.4610122
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.5549   0.86377   0.50906   11.2015   0.02120   5.92555   0.3473271
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.8216   0.00514   0.00284   11.2110   0.00013   0.05355   0.3056462
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.8977   -0.0852   0.05413   11.1707   -0.0021   1.15172   0.4038418
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.8174   -0.0203   0.01392   11.1520  -0.00048   0.27576   0.4681047
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.6330   -0.5531   0.31556   11.1951   -0.0134   6.68042   0.3254882
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.8754   -0.6102   0.33121   11.2062   -0.0149   7.02237   0.2945997
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.8664   -0.3710   0.18983   11.2201   -0.0091   2.84559   0.2618021
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.7245   -0.1109   0.05427   11.2330   -0.0027   1.07985   0.2393527
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.6363   0.09048   0.04175   11.2520   0.00226   1.04821   0.2129129
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   94.0522   -0.0459   0.01956   11.2771   -0.0012   0.46141   0.1816335
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.9865   1.02169   0.41749   11.2954   0.02618   7.03859   0.1669787
<-------------------------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   93.5493   0.70984   0.28106   11.3033   0.01822   4.18203   0.1567728
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.170   -1.9071   1.18661   10.8313   -0.0391   12.3519   0.3871329
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.646   -2.0922   1.24123   10.8368   -0.0430   15.1734   0.3519581
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.111   -2.0109   1.07189   10.8536   -0.0416   19.7620   0.2841412
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.084   -0.7373   0.45560   10.8106   -0.0151   7.85120   0.3817933
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.623   -0.3572   0.23892   10.7944   -0.0073   4.13097   0.4473026
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.458   -0.2475   0.17749   10.7811   -0.0050   2.77865   0.5143104
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.178   -0.0317   0.02474   10.7664  -0.00064   0.36204   0.6080691
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.780   0.27130   0.23180   10.7525   0.00542   2.78493   0.7300143
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.866   0.23129   0.19762   10.7516   0.00462   2.29202   0.7300143
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.270   -0.7655   0.48645   10.8009   -0.0156   7.79847   0.4038418
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.603   -0.9939   0.58966   10.8150   -0.0203   10.7039   0.3519581
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.900   -1.1199   0.64305   10.8197   -0.0229   12.3346   0.3296880
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.350   -1.3894   0.73186   10.8390   -0.0287   13.9640   0.2774754
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.293   -1.2360   0.62172   10.8503   -0.0257   10.7653   0.2530272
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.792   -0.5726   0.27414   10.8619   -0.0120   4.65101   0.2291957
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.627   -0.3244   0.14813   10.8753   -0.0068   2.27507   0.2085789
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.936   -0.3736   0.16475   10.8816   -0.0079   2.14226   0.1944079
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.902   -0.1464   0.06179   10.8928   -0.0031   0.56723   0.1782146
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.710   0.99660   0.39992   10.9126   0.02151   4.72185   0.1610289
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.510   1.41817   0.55173   10.9199   0.03077   6.22878   0.1513556
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.492   -4.6374   2.71512   10.6934   -0.0883   14.0952   0.3427869
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.559   -5.2529   3.05541   10.6862   -0.0995   15.4499   0.3383352
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.096   -5.3554   2.80444   10.7041   -0.1022   18.6715   0.2742301
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.319   -3.9117   1.97879   10.7004   -0.0750   17.7090   0.2559024
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.649   -3.8162   1.78864   10.7139   -0.0736   15.1248   0.2196716
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   120.026   -1.5279   0.66383   10.7244   -0.0299   4.59686   0.1887732
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.598   -1.7512   0.73236   10.7301   -0.0343   7.47740   0.1748913
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.288   -2.7376   1.43359   10.6690   -0.0520   5.40327   0.2742301
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.381   -2.8573   1.58951   10.6542   -0.0539   8.14512   0.3094667
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.875   -2.3809   1.41251   10.6397   -0.0447   5.23019   0.3519581
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.164   -1.8140   1.15280   10.6274   -0.0339   4.25995   0.4038418
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   120.027   -1.6546   1.13205   10.6121   -0.0308   3.19503   0.4681047
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.501   -0.2611   0.21094   10.5851   -0.0048   0.62080   0.6528891
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.920   0.83218   0.71789   10.3897   0.01410   3.93424   0.7441891
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.934   0.14725   0.11002   10.4055   0.00251   0.62164   0.5582494
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   130.024   -0.6837   0.44718   10.4240   -0.0117   3.12575   0.4278570
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.293   -1.3850   0.82719   10.4320   -0.0237   4.32916   0.3566823
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.495   -2.2843   1.25510   10.4446   -0.0392   9.39665   0.3018959
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.807   -2.8360   1.40284   10.4563   -0.0489   10.1670   0.2446862
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.755   -2.0597   0.94549   10.4632   -0.0357   7.41975   0.2107293
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.556   -0.9599   0.39956   10.4754   -0.0168   3.64787   0.1732644
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.381   -0.8719   0.72417   10.0844   -0.0127   2.96838   0.6898379
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.930   -2.0242   1.41754   10.1017   -0.0296   7.71592   0.4903923
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.999   -2.6517   1.64988   10.1139   -0.0390   10.1842   0.3871329
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.416   -3.4679   1.92921   10.1250   -0.0511   7.75170   0.3094667
147  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4816   -1.4816   3.79905   12.5468   -0.0632   1.01248   6.5746217
148  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8614   -0.5614   1.26732   12.3280   -0.0220   0.35835   5.0955677
149  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.209   -0.9087   0.80919   10.5458   -0.0164   0.31093   0.7929403
150  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.256   2.34441   1.79510   10.2380   0.03706   0.72130   0.5862916
<-------------------------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   2.54234   1.71202   9.97462   0.03545   0.70838   0.4534685
152  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.294   4.20592   2.46681   9.69076   0.05133   1.05379   0.3439943
153  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.609   -4.1087   2.21491   9.51757   -0.0450   0.94932   0.2906111
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   0.2545615
155  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.424   1.07648   0.50185   9.21993   0.01029   0.22288   0.2173429
156  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.7019   1.19814   1.73895   11.5150   0.03367   0.58310   2.1065004
157  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3218   -1.5218   1.79455   11.1097   -0.0352   0.63644   1.3906193
158  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.320   -1.1203   1.10699   10.7564   -0.0222   0.41355   0.9764252
159  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3501   -0.0501   0.07121   11.4763   -0.0014   0.02394   2.0234354
160  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6681   0.53195   1.23136   12.3718   0.02147   0.34653   5.3583674
161  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4970   1.80302   3.65725   12.1385   0.06662   1.09166   4.1143966
162  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2909   -1.9909   3.53619   11.8963   -0.0646   1.09119   3.1548822
163  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.1028   0.79717   1.35343   11.8123   0.02542   0.42949   2.8825006
164  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3548   1.34522   2.07916   11.6353   0.03988   0.68316   2.3888636
165  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3831   0.81685   1.21555   11.5629   0.02339   0.40368   2.2144275
166  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.373   -1.7728   1.60286   10.5768   -0.0323   0.61222   0.8175036
167  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.708   -2.6082   2.17169   10.4092   -0.0438   0.84559   0.6932884

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 167 DATA:
      CHI^2 (WEIGHTED)=   1.3779
      MAXIMUM DELTA-PRESSURE=-5.355


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00141

 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-pressure/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:  2.48(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

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


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-gamma-pressure/fitted.eos


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


EOSFIT-7.6>exit
