As: n=0.9: Z=33: M=74.92159 O: n=1: Z=8: M=15.9994 La: n=1: Z=57: M=138.9055 Fe: n=1: Z=26: M=55.847 To be considered: Atom As1 -4.662 eV Elementary (As in /AeFe2As2/As-High) Fe1 -7.319 eV Elementary (Fe in /AeFe2As2/Fe-High) La1 -4.762 eV Elementary (La in /AeFe2As2/La-FCC-metal-High-U110) O1 -4.928 eV Elementary (O in /AeFe2As2/O2-SpinPolarized-High) To be considered: Compound As1Fe1 -12.196 eV Compound (FeAs in /AeFe2As2/FeAs-High) As1Fe1La1O1 -28.489 eV Compound (LaFeAsO in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-High-U110-NBANDS220) As1Fe2 -19.395 eV Compound (Fe2As in /AeFe2As2/./Fe2As-AFM2-High) As1La1 -11.535 eV Compound (LaAs in /AeFe2As2/LaAs-P4mmm-High-U110) As2Fe1 -17.143 eV Compound (FeAs2 in /AeFe2As2/FeAs2-High) As3La4 -41.626 eV Compound (La4As3 in /AeFe2As2/La4As3-I43d-High-U110) As7Fe8La8O8 -220.025 eV Compound (La8Fe8As7O8 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-VAs-High-U110-NBANDS220) As7Fe8La8O9 -228.604 eV Compound (La8Fe8As7O9 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-AstoO-High-U110-NBANDS220) As8Fe7La8O8 -219.818 eV Compound (La8Fe7As8O8 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-VFe-High-U110-NBANDS220) As8Fe8La7O8 -214.939 eV Compound (La7Fe8As8O8 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-VLa-High-U110-NBANDS220) As8Fe8La8O7 -217.839 eV Compound (La8Fe8As8O7 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-VO-High-U110-NBANDS220) As8Fe8La8O9 -233.436 eV Compound (La8Fe8As8O9 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-OI9-High-U110-NBANDS220) As9Fe8La8O7 -219.957 eV Compound (La8Fe8As9O7 in /AeFe2As2/LaFeOAs-sqr2xsqr2x2AFM-InterplaneAFM-OtoAs-High-U110-NBANDS220) Fe1O1 -14.376 eV Compound (FeO in /AeFe2As2/FeO-TypeII-High-U012) Fe2O3 -36.678 eV Compound (Fe2O3 in /AeFe2As2/Fe2O3-R3c-AFM2-High) Fe3O4 -51.724 eV Compound (Fe3O4 in /AeFe2As2/Fe3O4-High) La2O3 -40.286 eV Compound (La2O3 in /AeFe2As2/La2O3-High-U110) Reaction: La+Fe+O+As-0.1As E(Reaction)=-21.20476525 eV Max nElement for [La+Fe+O+As-0.1As]: 1 Minimum energy for [La+Fe+O+As-0.1As] Iter0: Stable composition: -27.8681 eV: 0.019As8Fe7La8O8+0.05As8Fe8La8O7+0.05La2O3+0.119Fe1+0.35As1Fe1La1O1 Eform = -6.6634 eV Last: Last composition : -21.2048 eV: La+Fe+O+As-0.1As As0.90Fe1.00La1.00O1.00