*********************************************************************************************************************** * * * EOSFIT7c * * * * Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI * * Version date: 26-June-2025 * * Version: 7.64 * * * * * * INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE. * * ***************shift/esd test removed******************* * * 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 * * !!!!!DEVELOPMENT VERSION, NOT FOR GENERAL RELEASE!!!!! * * * * * * Current date and time: 7-JUL-2025 11:32 * * * *********************************************************************************************************************** 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 =Alm_2025_03 qcomp-MGD+BM3 Angel et al (2025) Savedate = 7-JUL-2025 at 11:32 Comment =Fitted to PSI data up to 728 K Comment =plus Milani et al (2015) with P adjusted to Scheidl Qz P scale Comment =plus Zhang et al (1999) PV, only He data Comment =plus Speziale room PT Brillouin Ks datum (ands his value of Gs) Comment =plus Arimoto et al (2015) all Ks data except STP measurement. Scaled in group 3 System =cubic Model = 2, (Birch-Murnaghan) Order = 3 Thermal = 7, (Mie-Gruneisen-Debye) Cross = 0, (none) Trans = 0, (none) Shear = 1, (Polynomial) Angles = 0 Pref = 0.00000 Tref = 298.00000 Pscale =GPa Vscale =cm^3/mol Osc2 = 0, (none) Osc3 = 0, (none) Type = Volume Stoich = 1.00000 Param = 1 115.250 (V0 , Reference pressure volume: units are cm^3/mol) Param = 2 174.076 (K0 , Bulk modulus: units are GPa) Param = 3 5.56485 (Kp , dK/dP: dimensionless) Param = 4 -0.0454 (Kpp , d2K/dP2: units are inverse GPa) Param = 5 0.00000 Param = 6 0.00000 Param = 7 0.00000 Param = 8 0.00000 Param = 9 0.00000 Param =10 0.00000 Param =11 549.068 (ThMGD, Debye temperature in K) Param =12 0.00000 Param =13 20.0000 (Natom, Number of atoms per formula unit) Param =14 1.00000 Param =15 0.00000 Param =16 0.00000 Param =17 0.00000 Param =18 1.18589 (Gamm0, Gruneisen parameter at Tref,Pref) Param =19 0.00000 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 93.2000 (G0 , Shear modulus at Pref, Tref, in pressure units) Param =31 1.06000 (dG/dP, Pressure derivative of shear modulus: no units) Param =32 0.00000 (d2G/ , 2nd Pressure derivative of shear modulus: P^-1) Param =33 0.00000 (d3G/ , 3rd Pressure derivative of shear modulus: P^-2) Param =34 -0.0126 (dG/dT, Temperature derivative of shear modulus) 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 (Sca 1, Unscaled data) Param =52 1.00000 (Sca 2, Unscaled Ks at STP) Param =53 0.93852 (Sca 3, Arimoto high PT Ks data) Param =54 1.00000 Param =55 0.94137 Param =56 1.00000 Param =57 1.00000 Param =58 1.00000 Param =59 1.00000 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