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

***** Running macro

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


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

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




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37000  [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         2.46302          0.04631          0.03912           1.18
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.61 (ESD'S NOT RESCALED)


   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         2.46317          0.00015          0.03949           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 =   0.60 (ESD'S NOT RESCALED)


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



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      0        15.37000  [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         2.46317          0.00015          0.03949           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 =   0.60 (ESD'S NOT RESCALED)

 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   26.7479   2.84855   2.20203   13.5014   0.18982   63.1100   0.3231271
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   26.5475   3.06977   2.21932   13.5411   0.20864   63.2345   0.2996744
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   26.4899   3.19110   2.16669   13.5787   0.22071   60.8576   0.2781693
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   25.9922   3.91271   2.46890   13.6168   0.27790   65.2851   0.2538050
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   30.1886   2.93908   2.69146   13.2021   0.17300   106.400   0.3838814
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   30.3855   2.84566   2.40831   13.2324   0.16947   85.0507   0.3556146
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4142   3.00375   2.28248   13.2768   0.18263   35.1828   0.3167379
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   30.4142   3.00375   2.28248   13.2768   0.18263   35.1828   0.3167379
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   40.1905   1.46132   1.41054   12.7413   0.06980   25.4350   0.4030969
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   40.5687   1.20069   1.03579   12.7769   0.05807   22.1101   0.3628299
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   40.6747   0.99888   0.79276   12.8158   0.04900   20.3434   0.3330035
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   40.2832   1.64589   1.20950   12.8381   0.08204   44.2650   0.3058825
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   40.1482   1.65510   1.15001   12.8717   0.08368   24.3893   0.2862166
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   40.2403   1.67724   1.11341   12.8898   0.08546   37.8536   0.2709505
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   40.4554   1.74321   1.06972   12.9196   0.09001   24.0947   0.2449484
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   40.9609   1.69477   0.94871   12.9531   0.08870   22.4102   0.2164072
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   44.1982   0.96986   0.90675   12.5916   0.04331   10.2215   0.3911090
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   44.0594   0.93998   0.80313   12.6308   0.04266   10.5078   0.3589225
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   44.1723   0.81861   0.65552   12.6562   0.03752   8.96023   0.3356835
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   43.3045   1.59648   1.15419   12.7040   0.07521   31.9769   0.3001799
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   43.8511   1.00790   0.65928   12.7543   0.04821   14.9862   0.2659112
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   43.5120   1.39521   0.85032   12.7899   0.06800   23.1145   0.2428940
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   43.0449   1.89413   1.08758   12.8229   0.09409   26.0060   0.2241494
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   43.2630   1.73921   0.94399   12.8549   0.08742   22.2794   0.2072653
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   42.9509   2.11691   1.10856   12.8753   0.10775   24.8733   0.1968957
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   43.1135   2.08501   1.03137   12.9087   0.10758   20.6972   0.1810567
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   42.1613   3.07793   1.45021   12.9430   0.16288   34.9211   0.1683623
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   42.6705   2.66377   1.19216   12.9792   0.14248   28.9125   0.1555417
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.0837   0.10059   0.09710   12.2135   0.00381   0.99758   0.4030903
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.0688   0.20521   0.18987   12.2220   0.00780   3.55669   0.3888995
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.1782   0.11882   0.10152   12.2451   0.00456   2.28096   0.3601298
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.2730   -0.0446   0.03508   12.2752   -0.0017   0.99120   0.3304395
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   53.8354   0.30525   0.22999   12.2940   0.01197   5.83487   0.3149990
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   53.8671   0.30169   0.20962   12.3241   0.01198   4.85361   0.2866166
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   53.6623   0.55919   0.36049   12.3535   0.02253   6.77256   0.2611169
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   53.4849   0.73534   0.45124   12.3760   0.02996   6.52488   0.2447007
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   53.5067   0.71437   0.42101   12.3953   0.02934   6.11146   0.2318890
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.2663   0.97666   0.55017   12.4172   0.04057   10.4738   0.2182880
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   53.4710   0.75925   0.41210   12.4374   0.03175   7.88438   0.2072180
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   53.5489   0.68696   0.35557   12.4638   0.02903   6.98960   0.1935856
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   53.2170   1.07220   0.52456   12.4951   0.04607   10.6271   0.1781616
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   52.7978   1.42645   0.66857   12.5252   0.06227   12.6526   0.1669266
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.2182   -0.2201   0.19555   12.0961   -0.0079   2.55874   0.3738600
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.2340   -0.1776   0.14225   12.1254   -0.0065   1.90276   0.3362219
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   58.9594   -0.8742   0.67001   12.1387   -0.0318   9.88539   0.3206857
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.0667   -0.9403   0.68535   12.1547   -0.0344   12.3800   0.3031751
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.5531   -1.3169   0.88074   12.1829   -0.0487   16.9908   0.2735633
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   59.9191   -1.6114   1.02405   12.2010   -0.0598   20.9634   0.2565491
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   59.9210   -1.3806   0.83573   12.2132   -0.0516   19.6021   0.2408730
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.1140   -0.4478   0.25710   12.2325   -0.0170   6.69396   0.2243648
<-------------------------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   59.3853   -0.5851   0.31952   12.2517   -0.0224   6.58381   0.2091124
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   59.7145   -0.8965   0.46676   12.2756   -0.0346   12.2397   0.1954233
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   59.9113   -0.9771   0.49150   12.2896   -0.0379   9.98830   0.1857028
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   60.6197   -1.4985   0.70977   12.3166   -0.0585   14.5751   0.1697076
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.5472   -1.2581   0.57457   12.3320   -0.0495   9.83358   0.1603487
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   60.8400   -1.4562   0.63892   12.3537   -0.0577   7.24048   0.1500985
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.6742   1.09666   0.97429   11.8971   0.03653   11.2305   0.3738459
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.6674   0.93497   0.79884   11.9131   0.03132   9.20879   0.3596057
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.1029   0.38094   0.30233   11.9382   0.01285   4.42100   0.3333708
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.4878   -0.0525   0.03954   11.9558   -0.0018   0.55389   0.3146988
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9112   -0.4849   0.34495   11.9750   -0.0165   9.56493   0.2951511
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.3876   -0.9168   0.61316   11.9952   -0.0314   16.4147   0.2738852
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.5650   -1.0863   0.70027   12.0086   -0.0374   18.6779   0.2615402
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.5598   -1.1037   0.67265   12.0315   -0.0383   16.3960   0.2431397
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.4879   -1.0300   0.59913   12.0509   -0.0361   19.0145   0.2285001
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.4111   -0.9291   0.51688   12.0698   -0.0328   16.4590   0.2148758
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.4310   -0.9788   0.51864   12.0936   -0.0349   16.7122   0.2005706
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.2984   -0.7337   0.37118   12.1124   -0.0264   9.59007   0.1874126
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.6262   -0.8599   0.40729   12.1399   -0.0313   12.7227   0.1699045
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   64.7795   -0.9196   0.41362   12.1658   -0.0338   7.11723   0.1566262
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   64.7706   -0.8532   0.36711   12.1903   -0.0317   9.52263   0.1463012
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.6101   -0.3817   0.16036   12.1936   -0.0143   3.59431   0.1407977
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.2637   0.00072   0.00029   12.2192   0.00003   0.00906   0.1317803
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   63.9229   0.18446   0.07336   12.2343   0.00705   1.81151   0.1288598
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   84.0774   -0.3181   0.25246   11.3403   -0.0082   2.66134   0.3333929
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   84.2897   -0.4550   0.33998   11.3527   -0.0118   3.46378   0.3115465
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   83.3711   0.54994   0.38816   11.3649   0.01448   4.25052   0.2916719
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   84.1739   0.07400   0.04770   11.3812   0.00196   0.61816   0.2611320
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   84.1745   0.22472   0.13885   11.3898   0.00597   2.43475   0.2476094
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.9384   0.50576   0.29807   11.4033   0.01355   4.54156   0.2323147
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.6194   0.84557   0.47632   11.4176   0.02283   8.97869   0.2185774
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   83.1842   1.27928   0.68602   11.4348   0.03490   11.2172   0.2037852
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   83.1159   1.35358   0.68473   11.4562   0.03730   10.7351   0.1871865
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   83.0388   1.33298   0.63475   11.4829   0.03716   5.23671   0.1696516
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.9807   0.37193   0.17073   11.4989   0.01038   1.63266   0.1608053
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.5730   -0.2355   0.10332   11.5193   -0.0066   1.23161   0.1502784
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   84.1499   0.52328   0.21782   11.5345   0.01485   2.38344   0.1380513
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   84.3585   0.26424   0.10651   11.5517   0.00754   1.05114   0.1308511
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.8081   2.60047   1.76567   11.1618   0.06328   9.32841   0.2740169
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   91.4852   0.93345   0.55012   11.1998   0.02290   6.40082   0.2319324
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   92.7469   0.07992   0.04418   11.2092   0.00196   0.82776   0.2129926
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.8338   -0.0213   0.01357   11.1692  -0.00051   0.28913   0.2571152
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   92.7587   0.03832   0.02622   11.1506   0.00091   0.52003   0.2820509
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   93.5609   -0.4810   0.27443   11.1933   -0.0117   5.80683   0.2226345
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   93.7991   -0.5340   0.28983   11.2043   -0.0130   6.14294   0.2076191
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   93.7849   -0.2895   0.14814   11.2181   -0.0071   2.21965   0.1903503
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   93.6388   -0.0252   0.01235   11.2308  -0.00062   0.24539   0.1783537
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   93.5448   0.18195   0.08395   11.2497   0.00455   2.10481   0.1632788
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.9523   0.05393   0.02299   11.2746   0.00136   0.54230   0.1441324
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.8818   1.12640   0.46028   11.2927   0.02884   7.75399   0.1345275
<-------------------------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   93.4410   0.81818   0.32395   11.3005   0.02098   4.81737   0.1276857
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   110.106   -1.8434   1.14694   10.8300   -0.0378   11.9347   0.2492376
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   110.579   -2.0249   1.20129   10.8354   -0.0416   14.6792   0.2343046
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   111.035   -1.9347   1.03131   10.8520   -0.0400   19.0061   0.2023391
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   110.020   -0.6731   0.41588   10.8093   -0.0137   7.16330   0.2479307
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   109.564   -0.2986   0.19969   10.7932   -0.0061   3.45225   0.2744196
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   109.404   -0.1935   0.13873   10.7800   -0.0039   2.17077   0.2986023
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   109.129   0.01723   0.01344   10.7654   0.00035   0.19698   0.3285985
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   108.737   0.31523   0.26934   10.7516   0.00630   3.23569   0.3618720
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   108.822   0.27522   0.23515   10.7507   0.00549   2.72760   0.3617856
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   110.207   -0.7033   0.44692   10.7996   -0.0143   7.16201   0.2570926
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   110.535   -0.9266   0.54971   10.8136   -0.0189   9.97364   0.2348934
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   110.830   -1.0500   0.60292   10.8182   -0.0215   11.5596   0.2246992
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   111.273   -1.3122   0.69123   10.8374   -0.0271   13.1831   0.1989379
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   111.211   -1.1547   0.58082   10.8486   -0.0240   10.0524   0.1858686
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   110.706   -0.4866   0.23294   10.8601   -0.0102   3.94905   0.1725641
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   110.536   -0.2336   0.10667   10.8734   -0.0049   1.63775   0.1604353
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   110.841   -0.2792   0.12311   10.8796   -0.0059   1.60017   0.1516583
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   110.803   -0.0472   0.01993   10.8907   -0.0010   0.18265   0.1408733
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   109.605   1.10166   0.44208   10.9104   0.02376   5.21640   0.1302660
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   109.401   1.52695   0.59405   10.9176   0.03311   6.70236   0.1237422
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   120.425   -4.5700   2.67563   10.6921   -0.0870   13.8849   0.2254410
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   121.491   -5.1850   3.01592   10.6849   -0.0981   15.2444   0.2230904
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   122.019   -5.2787   2.76431   10.7026   -0.1007   18.3961   0.1944066
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   121.239   -3.8318   1.93840   10.6988   -0.0734   17.3396   0.1861825
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   121.562   -3.7291   1.74782   10.7122   -0.0719   14.7719   0.1657295
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   119.931   -1.4328   0.62251   10.7225   -0.0280   4.30849   0.1464571
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   120.499   -1.6520   0.69086   10.7282   -0.0324   7.04953   0.1390134
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   121.211   -2.6609   1.39342   10.6675   -0.0505   5.24936   0.1879757
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   121.310   -2.7858   1.54973   10.6529   -0.0525   7.93807   0.2098299
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   120.808   -2.3145   1.37312   10.6384   -0.0434   5.08241   0.2243511
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   120.103   -1.7527   1.11384   10.6262   -0.0328   4.11462   0.2462241
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   119.971   -1.5984   1.09361   10.6110   -0.0297   3.08556   0.2628641
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   118.455   -0.2149   0.17365   10.5843   -0.0040   0.51132   0.3232473
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   127.878   0.87404   0.75400   10.3890   0.01480   4.13091   0.3616475
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   128.884   0.19707   0.14724   10.4047   0.00335   0.83129   0.3090262
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   129.966   -0.6253   0.40900   10.4230   -0.0107   2.85776   0.2643429
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   131.228   -1.3201   0.78840   10.4309   -0.0226   4.12456   0.2320286
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   132.424   -2.2128   1.21580   10.4434   -0.0380   9.09875   0.2092145
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   133.726   -2.7552   1.36290   10.4549   -0.0474   9.87332   0.1792621
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   133.667   -1.9716   0.90508   10.4616   -0.0342   7.09916   0.1602874
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   133.457   -0.8614   0.35856   10.4736   -0.0151   3.27150   0.1377407
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   149.338   -0.8297   0.68913   10.0838   -0.0121   2.82428   0.3436225
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   150.878   -1.9722   1.38107   10.1009   -0.0289   7.51509   0.2859486
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   151.939   -2.5916   1.61248   10.1130   -0.0381   9.94997   0.2470014
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   153.347   -3.3993   1.89100   10.1239   -0.0501   7.59560   0.2066499
147  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4816   -1.4816   3.79887   12.5468   -0.0632   1.01245   0.4357038
148  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8614   -0.5614   1.26719   12.3280   -0.0220   0.35830   0.3828657
149  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.209   -0.9087   0.80917   10.5458   -0.0164   0.31093   0.1035028
150  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.256   2.34444   1.79513   10.2380   0.03706   0.72130   0.0844386
<-------------------------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   2.54236   1.71203   9.97462   0.03545   0.70838   0.0686278
152  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.294   4.20593   2.46682   9.69076   0.05133   1.05377   0.0553069
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   0.0451437
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   0.0415494
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   0.0366677
156  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.7018   1.19818   1.73901   11.5150   0.03367   0.58310   0.2205722
157  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3217   -1.5217   1.79451   11.1097   -0.0352   0.63642   0.1565900
158  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.320   -1.1202   1.10696   10.7564   -0.0222   0.41355   0.1210718
159  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3500   -0.0500   0.07114   11.4763   -0.0014   0.02394   0.2097563
160  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6680   0.53201   1.23151   12.3718   0.02147   0.34654   0.4058690
161  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4969   1.80309   3.65737   12.1385   0.06662   1.09170   0.3534706
162  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2908   -1.9908   3.53609   11.8963   -0.0646   1.09122   0.2736715
163  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.1028   0.79722   1.35352   11.8123   0.02542   0.42953   0.2724626
164  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3547   1.34527   2.07925   11.6353   0.03988   0.68317   0.2417520
165  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3831   0.81690   1.21563   11.5629   0.02339   0.40370   0.2269743
166  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.373   -1.7727   1.60283   10.5768   -0.0323   0.61221   0.1049219
167  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.708   -2.6082   2.17167   10.4092   -0.0438   0.84559   0.0915653

  FITTING STATISTICS FOR 1 PARAMETERS FITTED TO 167 DATA:
      CHI^2 (WEIGHTED)=   0.5986
      MAXIMUM DELTA-PRESSURE=-5.279


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      Gamm0
    Gamm0:     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     Gamm0
    Gamm0:   0.00156

 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-errors/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:  2.46(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-errors/fitted.eos


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


EOSFIT-7.6>exit
