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

***** Running macro

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


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-joint-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)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y
     Parameters for thermal model
           REFINE ThMGD  (Y/N)?n
           REFINE Gamm0  (Y/N)?y
           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      1        15.98682          0.61682          0.13270           4.65
 K0      1        76.67088        -38.81912          9.35877          -4.15
 Kp      1         5.66586          0.67586          0.21987           3.07
 Kpp     0        -0.10864  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.51591          0.09920          0.09667           1.03
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   0.63 (ESD'S NOT RESCALED)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        16.20306          0.21625          0.68861           0.31
 K0      1        74.08546         -2.58542         30.81589          -0.08
 Kp      1         5.93131          0.26546          1.08178           0.25
 Kpp     0        -0.12891  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.56877          0.05285          0.29495           0.18
 q       0         1.00000  [NOT REFINED]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  REFERENCE TEMPERATURE = 298.00
 W-CHI^2 =   8.49 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        16.20740          0.00433          0.26379           0.02
 K0      1        73.81532         -0.27014         11.31762          -0.02
 Kp      1         5.93463          0.00332          0.41949           0.01
 Kpp     0        -0.12960  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.56645         -0.00232          0.10899          -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 =   0.35 (ESD'S NOT RESCALED)


   RESULTS FROM CYCLE  4
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        16.20742          0.00002          0.26487           0.00
 K0      1        73.81297         -0.00235         11.31856          -0.00
 Kp      1         5.93481          0.00018          0.42103           0.00
 Kpp     0        -0.12961  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.56652          0.00007          0.10897           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 =   0.34 (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      1        16.20742          0.00002          0.26487           0.00
 K0      1        73.81297         -0.00235         11.31856          -0.00
 Kp      1         5.93481          0.00018          0.42103           0.00
 Kpp     0        -0.12961  [IMPLIED VALUE]
     Parameters for thermal model
 ThMGD   0       416.99997  [NOT REFINED]
 Natom   0         2.00000  [FIXED VALUE]
 Gamm0   1         2.56652          0.00007          0.10897           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 =   0.34 (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   29.1948   0.40162   0.31047   13.6608   0.03038   10.1013   0.3272496
  2  1    29.6173   1.38320   1530.00   150.000   13.7498   0.00330   29.0622   0.55505   0.40128   13.7068   0.04295   13.0182   0.3031730
  3  1    29.6810   1.47280   1610.00   150.000   13.7994   0.00363   29.0606   0.62049   0.42130   13.7504   0.04899   13.5083   0.2811514
  4  1    29.9049   1.58480   1710.00   150.000   13.8947   0.00426   28.6752   1.22974   0.77596   13.7946   0.10005   23.5038   0.2562615
  5  1    33.1277   1.09200   1270.00   150.000   13.3751   0.00163   32.2358   0.89193   0.81679   13.3167   0.05849   35.9749   0.3899756
  6  1    33.2312   1.18160   1350.00   150.000   13.4019   0.00199   32.4594   0.77174   0.65313   13.3506   0.05129   25.7432   0.3607455
  7  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   32.5517   0.86621   0.65821   13.4005   0.05894   11.3541   0.3207991
  8  1    33.4179   1.31600   1470.00   150.000   13.4595   0.00519   32.5517   0.86621   0.65821   13.4005   0.05894   11.3541   0.3207991
  9  1    41.6518   1.03600   1220.00   150.000   12.8111   0.00274   41.4729   0.17897   0.17275   12.8018   0.00927   3.37963   0.4101766
 10  1    41.7693   1.15920   1330.00   150.000   12.8350   0.00263   41.8706   -0.1013   0.08739   12.8403   -0.0053   2.02629   0.3683727
 11  1    41.6736   1.26000   1420.00   150.000   12.8648   0.00241   42.0073   -0.3337   0.26486   12.8826   -0.0178   7.39758   0.3375596
 12  1    41.9291   1.36080   1510.00   150.000   12.9202   0.00185   41.6818   0.24732   0.18174   12.9067   0.01344   7.25084   0.3096362
 13  1    41.8033   1.43920   1580.00   150.000   12.9554   0.00343   41.5875   0.21581   0.14995   12.9435   0.01191   3.47255   0.2894924
 14  1    41.9176   1.50640   1640.00   150.000   12.9752   0.00226   41.7003   0.21727   0.14423   12.9631   0.01210   5.36065   0.2738312
 15  1    42.1986   1.62960   1750.00   150.000   13.0096   0.00374   41.9507   0.24790   0.15212   12.9956   0.01401   3.75100   0.2472910
 16  1    42.6556   1.78640   1890.00   150.000   13.0418   0.00396   42.4854   0.17025   0.09530   13.0320   0.00977   2.46876   0.2182088
 17  1    45.1681   1.06960   1250.00   150.000   12.6349   0.00424   45.2340   -0.0659   0.06165   12.6380   -0.0032   0.74828   0.3978848
 18  1    44.9994   1.17040   1340.00   150.000   12.6735   0.00406   45.1375   -0.1381   0.11798   12.6802   -0.0068   1.66458   0.3644563
 19  1    44.9909   1.24880   1410.00   150.000   12.6937   0.00419   45.2699   -0.2790   0.22345   12.7075   -0.0138   3.29751   0.3404444
 20  1    44.9010   1.38320   1530.00   150.000   12.7792   0.00235   44.5063   0.39464   0.28531   12.7591   0.02013   8.55866   0.3038143
 21  1    44.8590   1.52880   1660.00   150.000   12.8025   0.00322   45.0705   -0.2115   0.13836   12.8135   -0.0110   3.41173   0.2687188
 22  1    44.9072   1.64080   1760.00   150.000   12.8579   0.00294   44.7969   0.11030   0.06722   12.8520   0.00584   1.98610   0.2451923
 23  1    44.9390   1.74160   1850.00   150.000   12.9170   0.00362   44.4018   0.53722   0.30846   12.8880   0.02907   8.03375   0.2260935
 24  1    45.0022   1.84240   1940.00   150.000   12.9424   0.00392   44.6452   0.35696   0.19375   12.9228   0.01957   4.98775   0.2089161
 25  1    45.0678   1.90960   2000.00   150.000   12.9831   0.00433   44.3830   0.68479   0.35860   12.9450   0.03807   8.78859   0.1983815
 26  1    45.1985   2.02160   2100.00   150.000   13.0163   0.00520   44.5808   0.61769   0.30555   12.9814   0.03487   6.70789   0.1823149
 27  1    45.2392   2.12240   2190.00   150.000   13.1059   0.00466   43.7425   1.49672   0.70520   13.0191   0.08687   18.6247   0.1694323
 28  1    45.3343   2.23440   2290.00   150.000   13.1217   0.00493   44.2631   1.07119   0.47941   13.0588   0.06294   12.7715   0.1564516
 29  1    54.1843   1.03600   1220.00   150.000   12.2173   0.00381   54.5541   -0.3697   0.35690   12.2321   -0.0148   3.87857   0.4105400
 30  1    54.2740   1.08080   1260.00   150.000   12.2298   0.00219   54.5508   -0.2768   0.25608   12.2409   -0.0111   5.07577   0.3956293
 31  1    54.2970   1.17040   1340.00   150.000   12.2497   0.00200   54.6770   -0.3800   0.32467   12.2651   -0.0154   7.72623   0.3657430
 32  1    54.2284   1.27120   1430.00   150.000   12.2735   0.00174   54.7929   -0.5645   0.44406   12.2967   -0.0232   13.3093   0.3350369
 33  1    54.1407   1.32720   1480.00   150.000   12.3060   0.00205   54.3935   -0.2528   0.19046   12.3165   -0.0105   5.12940   0.3191283
 34  1    54.1687   1.43920   1580.00   150.000   12.3360   0.00247   54.4542   -0.2855   0.19835   12.3481   -0.0120   4.88066   0.2899708
 35  1    54.2215   1.55120   1680.00   150.000   12.3761   0.00333   54.2926   -0.0712   0.04587   12.3791   -0.0030   0.91677   0.2638696
 36  1    54.2202   1.62960   1750.00   150.000   12.4059   0.00459   54.1481   0.07209   0.04424   12.4028   0.00313   0.68109   0.2471287
 37  1    54.2211   1.69680   1810.00   150.000   12.4246   0.00480   54.1889   0.03213   0.01894   12.4232   0.00141   0.29306   0.2340568
 38  1    54.2430   1.77520   1880.00   150.000   12.4577   0.00387   53.9863   0.25668   0.14459   12.4464   0.01138   2.93771   0.2201643
 39  1    54.2302   1.84240   1940.00   150.000   12.4692   0.00403   54.2002   0.03003   0.01630   12.4678   0.00134   0.33298   0.2089005
 40  1    54.2358   1.93200   2020.00   150.000   12.4928   0.00415   54.3019   -0.0661   0.03421   12.4958   -0.0030   0.71896   0.1950429
 41  1    54.2892   2.04400   2120.00   150.000   12.5412   0.00433   54.0262   0.26308   0.12871   12.5291   0.01211   2.79275   0.1793857
 42  1    54.2243   2.13360   2200.00   150.000   12.5874   0.00492   53.6623   0.56202   0.26341   12.5611   0.02631   5.34647   0.1680021
 43  1    57.9981   1.12560   1300.00   150.000   12.0882   0.00309   58.5066   -0.5085   0.45172   12.1074   -0.0192   6.21951   0.3801036
 44  1    58.0563   1.24880   1410.00   150.000   12.1189   0.00340   58.5493   -0.4930   0.39478   12.1378   -0.0189   5.56447   0.3411214
 45  1    58.0852   1.30480   1460.00   150.000   12.1069   0.00322   59.2529   -1.1677   0.89494   12.1517   -0.0448   13.9141   0.3250799
 46  1    58.1264   1.37200   1520.00   150.000   12.1202   0.00278   59.3708   -1.2443   0.90694   12.1683   -0.0480   17.2726   0.3070264
 47  1    58.2363   1.49520   1630.00   150.000   12.1343   0.00286   59.8630   -1.6267   1.08795   12.1977   -0.0634   22.1499   0.2766307
 48  1    58.3077   1.57360   1700.00   150.000   12.1412   0.00285   60.2302   -1.9225   1.22172   12.2166   -0.0754   26.4090   0.2592141
 49  1    58.5404   1.65200   1770.00   150.000   12.1615   0.00263   60.2514   -1.7110   1.03572   12.2292   -0.0676   25.6663   0.2431898
 50  1    58.6663   1.74160   1850.00   150.000   12.2155   0.00254   59.5079   -0.8416   0.48323   12.2493   -0.0338   13.3110   0.2263454
<-------------------------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   59.7891   -0.9889   0.54000   12.2693   -0.0400   11.7773   0.2108308
 52  1    58.8179   1.92080   2010.00   150.000   12.2410   0.00282   60.1253   -1.3073   0.68062   12.2944   -0.0534   18.9084   0.1969005
 53  1    58.9342   1.98800   2070.00   150.000   12.2517   0.00379   60.3302   -1.3960   0.70221   12.3091   -0.0573   15.1254   0.1870431
 54  1    59.1212   2.11120   2180.00   150.000   12.2582   0.00401   61.0356   -1.9144   0.90677   12.3374   -0.0792   19.7515   0.1708194
 55  1    59.2891   2.18960   2250.00   150.000   12.2825   0.00503   60.9887   -1.6996   0.77621   12.3535   -0.0710   14.1020   0.1613513
 56  1    59.3838   2.27920   2330.00   150.000   12.2960   0.00797   61.2914   -1.9076   0.83697   12.3763   -0.0803   10.0760   0.1510301
 57  1    63.7709   1.12560   1300.00   150.000   11.9336   0.00325   62.7611   1.00982   0.89714   11.8985   0.03514   10.8051   0.3801672
 58  1    63.6024   1.17040   1340.00   150.000   11.9445   0.00340   62.7632   0.83919   0.71701   11.9151   0.02939   8.64099   0.3653863
 59  1    63.4838   1.26000   1420.00   150.000   11.9511   0.00291   63.1973   0.28653   0.22741   11.9409   0.01011   3.47944   0.3381965
 60  1    63.4353   1.32720   1480.00   150.000   11.9541   0.00321   63.5788   -0.1435   0.10811   11.9591   -0.0051   1.58330   0.3189465
 61  1    63.4263   1.40560   1550.00   150.000   11.9585   0.00173   63.9995   -0.5732   0.40781   11.9789   -0.0204   11.8386   0.2987788
 62  1    63.4708   1.49520   1630.00   150.000   11.9638   0.00191   64.4734   -1.0026   0.67057   11.9998   -0.0360   18.8064   0.2769605
 63  1    63.4788   1.55120   1680.00   150.000   11.9712   0.00200   64.6548   -1.1760   0.75811   12.0136   -0.0424   21.1933   0.2643189
 64  1    63.4561   1.64080   1760.00   150.000   11.9931   0.00234   64.6689   -1.2128   0.73917   12.0373   -0.0442   18.8993   0.2455150
 65  1    63.4578   1.71920   1830.00   150.000   12.0148   0.00190   64.6175   -1.1597   0.67454   12.0575   -0.0426   22.4723   0.2305661
 66  1    63.4820   1.79760   1900.00   150.000   12.0369   0.00200   64.5620   -1.0800   0.60080   12.0770   -0.0401   20.0967   0.2166851
 67  1    63.4522   1.88720   1980.00   150.000   12.0586   0.00209   64.6016   -1.1494   0.60904   12.1018   -0.0431   20.6359   0.2021323
 68  1    63.5647   1.97680   2060.00   150.000   12.0860   0.00276   64.4966   -0.9319   0.47140   12.1213   -0.0353   12.8186   0.1887714
 69  1    63.7663   2.11120   2180.00   150.000   12.1086   0.00246   64.8415   -1.0752   0.50926   12.1498   -0.0412   16.7548   0.1710037
 70  1    63.8600   2.22320   2280.00   150.000   12.1319   0.00476   65.0153   -1.1553   0.51967   12.1767   -0.0448   9.42781   0.1575814
 71  1    63.9175   2.32400   2370.00   150.000   12.1586   0.00333   65.0325   -1.1150   0.47980   12.2023   -0.0438   13.1345   0.1471107
 72  1    64.2285   2.38000   2420.00   150.000   12.1793   0.00397   64.8946   -0.6661   0.27987   12.2056   -0.0263   6.62415   0.1415514
 73  1    64.2644   2.48080   2510.00   150.000   12.2193   0.00305   64.5926   -0.3282   0.13229   12.2324   -0.0132   4.31112   0.1324282
 74  1    64.1073   2.51440   2540.00   150.000   12.2414   0.00389   64.2785   -0.1712   0.06808   12.2483   -0.0069   1.77915   0.1294846
 75  1    83.7593   1.26000   1420.00   150.000   11.3320   0.00310   83.4401   0.31927   0.25339   11.3236   0.00847   2.73399   0.3384175
 76  1    83.8346   1.33840   1490.00   150.000   11.3408   0.00342   83.6525   0.18212   0.13607   11.3360   0.00486   1.41936   0.3158643
 77  1    83.9210   1.41680   1560.00   150.000   11.3793   0.00341   82.7661   1.15491   0.81516   11.3482   0.03117   9.14913   0.2953793
 78  1    84.2479   1.55120   1680.00   150.000   11.3832   0.00317   83.5585   0.68942   0.44444   11.3645   0.01869   5.90189   0.2640173
 79  1    84.3992   1.61840   1740.00   150.000   11.3958   0.00245   83.5656   0.83361   0.51508   11.3730   0.02272   9.26301   0.2501516
 80  1    84.4442   1.69680   1810.00   150.000   11.4169   0.00298   83.3443   1.09988   0.64821   11.3867   0.03022   10.1322   0.2345372
 81  1    84.4649   1.77520   1880.00   150.000   11.4405   0.00254   83.0431   1.42185   0.80095   11.4011   0.03942   15.4982   0.2205112
 82  1    84.4635   1.86480   1960.00   150.000   11.4697   0.00311   82.6314   1.83208   0.98246   11.4183   0.05134   16.5028   0.2054554
 83  1    84.4695   1.97680   2060.00   150.000   11.4935   0.00347   82.5787   1.89072   0.95645   11.4400   0.05355   15.4149   0.1885828
 84  1    84.3718   2.10000   2170.00   150.000   11.5201   0.00710   82.5198   1.85197   0.88189   11.4670   0.05311   7.48534   0.1708743
 85  1    84.3526   2.17840   2240.00   150.000   11.5093   0.00636   83.4418   0.91082   0.41811   11.4831   0.02616   4.11419   0.1618743
 86  1    84.3375   2.27920   2330.00   150.000   11.5127   0.00536   84.0283   0.30917   0.13565   11.5038   0.00893   1.66490   0.1511855
 87  1    84.6732   2.40240   2440.00   150.000   11.5493   0.00623   83.6357   1.03751   0.43186   11.5190   0.03033   4.86823   0.1388247
 88  1    84.6227   2.48080   2510.00   150.000   11.5593   0.00717   83.8484   0.77433   0.31213   11.5365   0.02278   3.17509   0.1315592
 89  1    92.4086   1.47280   1610.00   150.000   11.2251   0.00678   89.0396   3.36899   2.28747   11.1416   0.08353   12.3121   0.2774852
 90  1    92.4186   1.69680   1810.00   150.000   11.2227   0.00358   90.6906   1.72803   1.01840   11.1795   0.04321   12.0787   0.2341808
 91  1    92.8268   1.80880   1910.00   150.000   11.2112   0.00237   91.9295   0.89730   0.49608   11.1887   0.02243   9.46813   0.2148340
 92  1    92.8125   1.57360   1700.00   150.000   11.1687   0.00178   92.0007   0.81178   0.51587   11.1488   0.01990   11.1713   0.2598948
 93  1    92.7971   1.46160   1600.00   150.000   11.1515   0.00176   91.9217   0.87538   0.59892   11.1303   0.02127   12.1079   0.2854752
 94  1    93.0799   1.75280   1860.00   150.000   11.1817   0.00201   92.7212   0.35876   0.20468   11.1728   0.00887   4.41204   0.2246597
 95  1    93.2651   1.84240   1940.00   150.000   11.1913   0.00212   92.9592   0.30589   0.16603   11.1837   0.00760   3.58518   0.2093593
 96  1    93.4954   1.95440   2040.00   150.000   11.2110   0.00321   92.9528   0.54263   0.27764   11.1974   0.01359   4.24058   0.1918072
 97  1    93.6135   2.04400   2120.00   150.000   11.2302   0.00254   92.8164   0.79711   0.38998   11.2101   0.02012   7.91542   0.1796101
 98  1    93.7267   2.16720   2230.00   150.000   11.2543   0.00216   92.7341   0.99268   0.45805   11.2290   0.02531   11.7175   0.1643145
 99  1    94.0063   2.34640   2390.00   150.000   11.2760   0.00251   93.1462   0.86008   0.36655   11.2538   0.02217   8.82902   0.1449294
100  1    94.0082   2.44720   2480.00   150.000   11.3215   0.00372   92.1126   1.89561   0.77461   11.2719   0.04960   13.3364   0.1352271
<-------------------------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   92.6645   1.59468   0.63141   11.2797   0.04181   9.59708   0.1283195
102  1    108.263   1.60720   1730.00   150.000   10.7922   0.00317   108.977   -0.7139   0.44417   10.8069   -0.0147   4.65547   0.2519065
103  1    108.554   1.68560   1800.00   150.000   10.7938   0.00283   109.442   -0.8880   0.52679   10.8122   -0.0184   6.48495   0.2366262
104  1    109.100   1.87600   1970.00   150.000   10.8120   0.00211   109.889   -0.7891   0.42060   10.8284   -0.0165   7.81100   0.2040091
105  1    109.347   1.61840   1740.00   150.000   10.7955   0.00192   108.892   0.45556   0.28149   10.7862   0.00937   4.88240   0.2505436
106  1    109.266   1.49520   1630.00   150.000   10.7872   0.00176   108.444   0.82156   0.54946   10.7704   0.01680   9.56238   0.2777029
107  1    109.210   1.39440   1540.00   150.000   10.7761   0.00180   108.289   0.92183   0.66109   10.7573   0.01873   10.4108   0.3025874
108  1    109.146   1.28240   1440.00   150.000   10.7658   0.00176   108.021   1.12535   0.87754   10.7430   0.02273   12.8992   0.3335826
109  1    109.052   1.17040   1340.00   150.000   10.7579   0.00195   107.638   1.41422   1.20832   10.7295   0.02842   14.5993   0.3681460
110  1    109.097   1.17040   1340.00   150.000   10.7562   0.00201   107.722   1.37512   1.17492   10.7286   0.02761   13.7086   0.3680600
111  1    109.504   1.57360   1700.00   150.000   10.7853   0.00200   109.078   0.42657   0.27108   10.7766   0.00873   4.37395   0.2599306
112  1    109.609   1.68560   1800.00   150.000   10.7947   0.00190   109.399   0.20961   0.12435   10.7904   0.00431   2.27206   0.2372100
113  1    109.780   1.74160   1850.00   150.000   10.7967   0.00186   109.689   0.09105   0.05228   10.7949   0.00188   1.00942   0.2267998
114  1    109.961   1.89840   1990.00   150.000   10.8103   0.00205   110.124   -0.1632   0.08599   10.8137   -0.0034   1.65242   0.2005469
115  1    110.057   1.98800   2070.00   150.000   10.8246   0.00238   110.062   -0.0055   0.00277   10.8247  -0.00012   0.04883   0.1872598
116  1    110.219   2.08880   2160.00   150.000   10.8499   0.00258   109.563   0.65632   0.31421   10.8361   0.01384   5.37037   0.1737487
117  1    110.303   2.18960   2250.00   150.000   10.8684   0.00300   109.396   0.90679   0.41414   10.8492   0.01927   6.41420   0.1614528
118  1    110.562   2.26800   2320.00   150.000   10.8737   0.00369   109.697   0.86517   0.38147   10.8553   0.01844   5.00146   0.1525671
119  1    110.756   2.36880   2410.00   150.000   10.8897   0.00549   109.660   1.09603   0.46269   10.8662   0.02351   4.28431   0.1416721
120  1    110.707   2.49200   2520.00   150.000   10.9341   0.00455   108.482   2.22453   0.89267   10.8857   0.04846   10.6390   0.1309334
121  1    110.928   2.57040   2590.00   150.000   10.9507   0.00494   108.284   2.64481   1.02895   10.8927   0.05794   11.7295   0.1243443
122  1    115.855   1.70800   1820.00   150.000   10.6051   0.00627   119.193   -3.3378   1.95422   10.6688   -0.0637   10.1677   0.2276614
123  1    116.306   1.71920   1830.00   150.000   10.5867   0.00644   120.251   -3.9450   2.29469   10.6616   -0.0748   11.6251   0.2252565
124  1    116.740   1.90960   2000.00   150.000   10.6019   0.00547   120.764   -4.0241   2.10732   10.6788   -0.0769   14.0610   0.1959895
125  1    117.407   1.97680   2060.00   150.000   10.6254   0.00423   119.987   -2.5796   1.30495   10.6750   -0.0496   11.7067   0.1876059
126  1    117.832   2.13360   2200.00   150.000   10.6403   0.00487   120.300   -2.4672   1.15635   10.6880   -0.0477   9.80447   0.1668442
127  1    118.498   2.30160   2350.00   150.000   10.6945   0.00651   118.677   -0.1789   0.07773   10.6980   -0.0035   0.54025   0.1473350
128  1    118.847   2.39120   2430.00   150.000   10.6958   0.00459   119.237   -0.3901   0.16313   10.7035   -0.0077   1.67182   0.1397779
129  1    118.550   1.90960   2000.00   150.000   10.6170   0.00962   119.963   -1.4122   0.73952   10.6439   -0.0269   2.79231   0.1895566
130  1    118.524   1.79760   1900.00   150.000   10.6004   0.00661   120.067   -1.5424   0.85801   10.6295   -0.0291   4.40368   0.2117353
131  1    118.494   1.68560   1800.00   150.000   10.5950   0.00854   119.575   -1.0811   0.64138   10.6153   -0.0203   2.37824   0.2266278
132  1    118.350   1.57360   1700.00   150.000   10.5935   0.00797   118.881   -0.5310   0.33742   10.6034   -0.0099   1.24839   0.2489932
133  1    118.373   1.46160   1600.00   150.000   10.5813   0.00963   118.758   -0.3850   0.26340   10.5885   -0.0072   0.74392   0.2661737
134  1    118.240   1.23760   1400.00   150.000   10.5803   0.00776   117.268   0.97255   0.78584   10.5623   0.01797   2.31561   0.3284367
135  1    128.752   1.15920   1330.00   150.000   10.4038   0.00358   126.663   2.08948   1.80252   10.3686   0.03525   9.83680   0.3681133
136  1    129.081   1.33840   1490.00   150.000   10.4080   0.00403   127.647   1.43438   1.07171   10.3837   0.02432   6.02753   0.3134706
137  1    129.340   1.52880   1660.00   150.000   10.4123   0.00374   128.707   0.63371   0.41452   10.4015   0.01081   2.88655   0.2674381
138  1    129.907   1.67440   1790.00   150.000   10.4083   0.00548   129.952   -0.0445   0.02660   10.4091  -0.00076   0.13918   0.2343472
139  1    130.211   1.82000   1920.00   150.000   10.4054   0.00417   131.132   -0.9212   0.50616   10.4212   -0.0158   3.77515   0.2110467
140  1    130.971   2.02160   2100.00   150.000   10.4075   0.00481   132.414   -1.4429   0.71373   10.4322   -0.0248   5.15376   0.1805722
141  1    131.695   2.17840   2240.00   150.000   10.4275   0.00481   132.341   -0.6456   0.29635   10.4386   -0.0112   2.31725   0.1613135
142  1    132.596   2.40240   2440.00   150.000   10.4586   0.00461   132.114   0.48224   0.20073   10.4501   0.00842   1.82683   0.1384832
143  1    148.509   1.20400   1370.00   150.000   10.0717   0.00428   148.188   0.32048   0.26618   10.0671   0.00462   1.07795   0.3493487
144  1    148.906   1.42800   1570.00   150.000   10.0720   0.00384   149.700   -0.7938   0.55590   10.0835   -0.0115   2.98985   0.2896490
145  1    149.347   1.60720   1730.00   150.000   10.0749   0.00383   150.738   -1.3909   0.86541   10.0951   -0.0202   5.27802   0.2496343
146  1    149.948   1.79760   1900.00   150.000   10.0739   0.00659   152.126   -2.1778   1.21151   10.1056   -0.0317   4.81011   0.2083307
147  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   41.5030   -2.5030   6.41786   12.5982   -0.1146   1.83525   0.4863422
148  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   45.6455   -1.3455   3.03715   12.3621   -0.0562   0.91293   0.4229892
149  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   112.281   0.01853   0.01650   10.5291   0.00033   0.00634   0.1043894
150  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   127.319   3.28090   2.51217   10.2235   0.05150   1.00245   0.0841445
<-------------------------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   145.137   3.36333   2.26487   9.96379   0.04628   0.92476   0.0675454
152  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   165.756   4.74429   2.78258   9.68531   0.05678   1.16568   0.0537757
153  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.569   -4.0691   2.19361   9.51605   -0.0434   0.91733   0.0433323
154  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.632   -0.4315   0.21773   9.38361   -0.0043   0.09259   0.0397297
155  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   214.065   0.43544   0.20300   9.22618   0.00404   0.08751   0.0348293
156  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.5444   1.35558   1.96746   11.5094   0.03927   0.68007   0.2339349
157  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   85.6972   -0.8972   1.05801   11.0956   -0.0211   0.38137   0.1621978
158  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   101.468   -0.2683   0.26515   10.7396   -0.0053   0.09963   0.1233160
159  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.1115   0.18855   0.26820   11.4696   0.00532   0.09275   0.2217003
160  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   43.5684   -0.3684   0.85276   12.4091   -0.0158   0.25569   0.4504287
161  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   48.1480   1.15202   2.33675   12.1601   0.04494   0.73648   0.3880487
162  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.4663   -2.1663   3.84771   11.9050   -0.0733   1.23940   0.2947717
163  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.2856   0.61438   1.04308   11.8173   0.02041   0.34487   0.2933637
164  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3422   1.35778   2.09857   11.6335   0.04167   0.71389   0.2580844
165  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.2681   0.93193   1.38680   11.5588   0.02755   0.47549   0.2412044
166  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   111.449   -0.8493   0.76790   10.5600   -0.0155   0.29356   0.1058972
167  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   121.763   -1.6630   1.38469   10.3932   -0.0278   0.53720   0.0916252

  FITTING STATISTICS FOR 4 PARAMETERS FITTED TO 167 DATA:
      CHI^2 (WEIGHTED)=   0.3433
      MAXIMUM DELTA-PRESSURE= 4.744


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp        Gamm0
    V0   :     100.0     -98.8      94.8      26.0
    K0   :     -98.8     100.0     -98.6     -37.6
    Kp   :      94.8     -98.6     100.0      46.2
    Gamm0:      26.0     -37.6      46.2     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp        Gamm0
    V0   :   0.07016  -2.96091   0.10576   0.00751
    K0   :  -2.96091 128.10985  -4.69771  -0.46352
    Kp   :   0.10576  -4.69771   0.17726   0.02121
    Gamm0:   0.00751  -0.46352   0.02121   0.01187

 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-joint-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:  16.2(3)           :Reference pressure volume: units are cm^3/mol
      K0:  74(11)            :Bulk modulus: units are GPa
      Kp:  5.9(4)            :dK/dP: dimensionless
     Kpp: -0.1296            :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:  2.57(11)          :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-joint-errors/fitted.eos


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


EOSFIT-7.6>exit
