*********************************************************************************************************************** * * * 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: 25-FEB-2025 14:35 * * * *********************************************************************************************************************** EosFit parameter file This is a fixed-format file. If you edit this file, make sure you do not move anything! It is safer to change the parameters by loading the file to EosFit, and saving the file after making changes ____________________________________________________________________________________________________________ Title =NaF BM4 plus MGD PVT EoS Savedate =25-FEB-2025 at 14:35 Comment =Clough et al (2025) Journal of Applied Crystallography 58:227-232 Comment =doi: 10.1107/S1600576725000330 Comment =Determined by fitting PVT data and Ks-T data at room P System =Cubic Model = 2, (Birch-Murnaghan) Order = 4 Thermal = 7, (Mie-Gruneisen-Debye) Cross = 0, (none) Trans = 0, (none) Shear = 0, (none) Angles = 0 Pref = 0.00000 Tref = 295.00000 Pscale =GPa Vscale =cm^3/mol Osc2 = 0, (none) Osc3 = 0, (none) Type = Volume Stoich = 1.00000 Param = 1 14.9724 (V0 , Reference pressure volume: units are cm^3/mol) Param = 2 46.7891 (K0 , Bulk modulus: units are GPa) Param = 3 5.71817 (Kp , dK/dP: dimensionless) Param = 4 -0.4343 (Kpp , d2K/dP2: units are inverse GPa) Param = 5 1.00000 Param = 6 0.00000 Param = 7 0.00000 Param = 8 0.00000 Param = 9 0.00000 Param =10 0.00000 Param =11 459.178 (ThMGD, Debye temperature in K) Param =12 0.00000 Param =13 2.00000 (Natom, Number of atoms per formula unit) Param =14 0.00000 Param =15 0.00000 Param =16 0.00000 Param =17 0.00000 Param =18 1.54696 (Gamm0, Gruneisen parameter at Tref,Pref) Param =19 0.94380 (q , Gruneisen power law in V/V0) Param =20 0.00000 Param =21 0.00000 Param =22 0.00000 Param =23 0.00000 Param =24 0.00000 Param =25 0.00000 Param =26 0.00000 Param =27 0.00000 Param =28 0.00000 Param =29 0.00000 Param =30 Inf Param =31 0.00000 Param =32 0.00000 Param =33 0.00000 Param =34 0.00000 Param =35 0.00000 Param =36 0.00000 Param =37 0.00000 Param =38 0.00000 Param =39 0.00000 Param =40 0.00000 Param =41 298.000 Param =42 1.00000 Param =43 0.00000 Param =44 0.00000 Param =45 0.00000 Param =46 298.000 Param =47 1.00000 Param =48 0.00000 Param =49 0.00000 Param =50 1.00000 Param =51 1.00000 Param =52 0.99964 Param =53 1.00344 Param =54 1.00000 Param =55 1.00000 Param =56 1.00000 Param =57 1.00000 Param =58 1.00000 Param =59 1.00000 Variance-Covariance matrix= 0.22994E-06 0.10756E-05-0.40788E-05 0.16351E-05 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.81133E-03 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.37859E-05 0.16170E-04 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00-0.11027E-07-0.20441E-07 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.10756E-05 0.20636E-01-0.72396E-02 0.16806E-02 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00-0.97415E-01 0.00000E+00 0.00000E+00 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