# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a0721e8-0a31-4d8b-8fc3-091e5bcecbb4/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Al13(TlS7)3 / Cm (8) / materials id 28790](https://mdr.nims.go.jp/datasets/773caa31-2848-4401-959d-fabd8ba4562e) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 52Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 84S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 12Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Al S Tl 1.0 25.0562584400000006 0.0000000000000000 -0.0173988800000000 0.0000000000000000 14.8399003000000000 0.0000000000000000 -2.1864101300000001 0.0000000000000000 8.9351950799999997 Al S Tl 52 84 12Direct 0.4106917500000000 0.7657480300000000 0.2996796000000000 0.4106917500000000 0.2342519700000000 0.2996796000000000 0.4692676600000000 0.7537420900000000 0.9640653800000000 0.4692676600000000 0.2462579100000000 0.9640653800000000 0.3375225500000000 0.8716810100000000 0.9453288700000000 0.3375225500000000 0.1283189900000000 0.9453288700000000 0.4811428000000000 0.3793473100000000 0.6312055800000000 0.4811428000000000 0.6206526900000000 0.6312055800000000 0.2781446900000000 0.8735310500000000 0.2874843000000000 0.2781446900000000 0.1264689500000000 0.2874843000000000 0.4073543600000000 0.0000000000000000 0.2882086000000000 0.3495793800000000 0.2505792300000000 0.6316202000000000 0.3495793800000000 0.7494207700000000 0.6316202000000000 0.7148690400000000 0.7653318700000000 0.9613388100000000 0.7148690400000000 0.2346681300000000 0.9613388100000000 0.7142974400000000 0.0000000000000000 0.9597697700000000 0.5297494899999999 0.3755343700000000 0.2854874900000000 0.5297494899999999 0.6244656300000000 0.2854874900000000 0.6597474300000000 0.7535882000000000 0.2966320200000000 0.6597474300000000 0.2464118000000000 0.2966320200000000 0.5977049300000000 0.7501033200000000 0.6294680400000000 0.5977049300000000 0.2498966800000000 0.6294680400000000 0.7267322700000001 0.8735551699999999 0.6224852800000000 0.7267322700000001 0.1264448300000000 0.6224852800000000 0.5846574600000001 0.8762830900000000 0.9386989200000000 0.5846574600000001 0.1237169100000000 0.9386989200000000 0.9106917500000000 0.2657480300000000 0.2996796000000000 0.9106917500000000 0.7342519700000000 0.2996796000000000 0.9692676600000000 0.2537420900000000 0.9640653800000000 0.9692676600000000 0.7462579100000000 0.9640653800000000 0.8375225500000000 0.3716810100000000 0.9453288700000000 0.8375225500000000 0.6283189900000000 0.9453288700000000 0.9811428000000000 0.8793473100000000 0.6312055800000000 0.9811428000000000 0.1206526900000000 0.6312055800000000 0.7781446900000000 0.3735310500000000 0.2874843000000000 0.7781446900000000 0.6264689500000000 0.2874843000000000 0.9073543600000000 0.5000000000000000 0.2882086000000000 0.8495793800000000 0.7505792300000000 0.6316202000000000 0.8495793800000000 0.2494207700000000 0.6316202000000000 0.2148690400000000 0.2653318700000000 0.9613388100000000 0.2148690400000000 0.7346681300000000 0.9613388100000000 0.2142974400000000 0.5000000000000000 0.9597697700000000 0.0297494900000000 0.8755343700000000 0.2854874900000000 0.0297494900000000 0.1244656300000000 0.2854874900000000 0.1597474300000000 0.2535882000000000 0.2966320200000000 0.1597474300000000 0.7464118000000000 0.2966320200000000 0.0977049300000000 0.2501033200000000 0.6294680400000000 0.0977049300000000 0.7498966800000000 0.6294680400000000 0.2267322700000000 0.3735551700000000 0.6224852800000000 0.2267322700000000 0.6264448300000001 0.6224852800000000 0.0846574600000000 0.3762830900000000 0.9386989200000000 0.0846574600000000 0.6237169100000000 0.9386989200000000 0.5719778600000001 0.3808129000000000 0.7063379900000000 0.5719778600000001 0.6191871000000000 0.7063379900000000 0.7666638200000000 0.8818139800000000 0.0435125100000000 0.7666638200000000 0.1181860200000000 0.0435125100000000 0.3853348400000000 0.0000000000000000 0.0323698500000000 0.3293817700000000 0.7486530000000000 0.3700885000000000 0.3293817700000000 0.2513470000000000 0.3700885000000000 0.3875741900000000 0.7489621900000001 0.0432243100000000 0.3875741900000000 0.2510378100000000 0.0432243100000000 0.5668677600000001 0.8799289700000000 0.6910302500000001 0.5668677600000001 0.1200710300000000 0.6910302500000001 0.4436593800000000 0.2510783900000000 0.7055622600000000 0.4436593800000000 0.7489216100000000 0.7055622600000000 0.3221410700000000 0.8809476100000000 0.7009194100000000 0.3221410700000000 0.1190523900000000 0.7009194100000000 0.3275331400000000 0.0000000000000000 0.3719425900000000 0.8181342000000000 0.8808582100000000 0.6946164100000001 0.8181342000000000 0.1191417900000000 0.6946164100000001 0.9367183000000000 0.0000000000000000 0.6849387000000000 0.6350081300000000 0.7503065900000000 0.0368741900000000 0.6350081300000000 0.2496934100000000 0.0368741900000000 0.2584568200000000 0.8710862900000000 0.0304172600000000 0.2584568200000000 0.1289137100000000 0.0304172600000000 0.5060237000000001 0.3797840800000000 0.0369398300000000 0.5060237000000001 0.6202159199999999 0.0369398300000000 0.6889358600000000 0.0000000000000000 0.7022757600000000 0.6928134900000000 0.2552023400000000 0.7069372000000000 0.6928134900000000 0.7447976599999999 0.7069372000000000 0.5782384199999999 0.2474730500000000 0.3696037300000000 0.5782384199999999 0.7525269500000000 0.3696037300000000 0.5104203500000000 0.8838739500000000 0.0302291200000000 0.5104203500000000 0.1161260500000000 0.0302291200000000 0.6347573799999999 0.0000000000000000 0.0437717200000000 0.4584426100000000 0.8849440000000000 0.3874425700000000 0.4584426100000000 0.1150560000000000 0.3874425700000000 0.1993412800000000 0.8804596200000000 0.3529425900000000 0.1993412800000000 0.1195403800000000 0.3529425900000000 0.4511084800000000 0.3703906700000000 0.3714786800000000 0.4511084800000000 0.6296093300000001 0.3714786800000000 0.6974638100000000 0.8842835200000000 0.3753304300000000 0.6974638100000000 0.1157164800000000 0.3753304300000000 0.0792245600000000 0.0000000000000000 0.3556602800000000 0.0719778600000000 0.8808129000000000 0.7063379900000000 0.0719778600000000 0.1191871000000000 0.7063379900000000 0.2666638200000000 0.3818139800000000 0.0435125100000000 0.2666638200000000 0.6181860200000000 0.0435125100000000 0.8853348400000000 0.5000000000000000 0.0323698500000000 0.8293817700000000 0.2486530000000000 0.3700885000000000 0.8293817700000000 0.7513470000000000 0.3700885000000000 0.8875741900000000 0.2489621900000000 0.0432243100000000 0.8875741900000000 0.7510378100000000 0.0432243100000000 0.0668677600000000 0.3799289700000000 0.6910302500000001 0.0668677600000000 0.6200710300000001 0.6910302500000001 0.9436593800000000 0.7510783900000000 0.7055622600000000 0.9436593800000000 0.2489216100000000 0.7055622600000000 0.8221410700000000 0.3809476100000000 0.7009194100000000 0.8221410700000000 0.6190523900000000 0.7009194100000000 0.8275331400000000 0.5000000000000000 0.3719425900000000 0.3181342000000000 0.3808582100000000 0.6946164100000001 0.3181342000000000 0.6191417900000000 0.6946164100000001 0.4367183000000000 0.5000000000000000 0.6849387000000000 0.1350081300000000 0.2503065900000000 0.0368741900000000 0.1350081300000000 0.7496934100000000 0.0368741900000000 0.7584568200000000 0.3710862900000000 0.0304172600000000 0.7584568200000000 0.6289137100000000 0.0304172600000000 0.0060237000000000 0.8797840800000000 0.0369398300000000 0.0060237000000000 0.1202159200000000 0.0369398300000000 0.1889358600000000 0.5000000000000000 0.7022757600000000 0.1928134900000000 0.7552023400000000 0.7069372000000000 0.1928134900000000 0.2447976600000000 0.7069372000000000 0.0782384200000000 0.7474730500000000 0.3696037300000000 0.0782384200000000 0.2525269500000000 0.3696037300000000 0.0104203500000000 0.3838739500000000 0.0302291200000000 0.0104203500000000 0.6161260500000000 0.0302291200000000 0.1347573800000000 0.5000000000000000 0.0437717200000000 0.9584426100000000 0.3849440000000000 0.3874425700000000 0.9584426100000000 0.6150560000000000 0.3874425700000000 0.6993412800000001 0.3804596200000000 0.3529425900000000 0.6993412800000001 0.6195403800000000 0.3529425900000000 0.9511084800000000 0.8703906700000000 0.3714786800000000 0.9511084800000000 0.1296093300000000 0.3714786800000000 0.1974638100000000 0.3842835200000000 0.3753304300000000 0.1974638100000000 0.6157164800000000 0.3753304300000000 0.5792245600000000 0.5000000000000000 0.3556602800000000 0.8210621700000000 0.0000000000000000 0.4154923600000000 0.8907004200000000 0.0000000000000000 0.9659647900000000 0.4504017800000000 0.0000000000000000 0.7248019299999999 0.5850726300000000 0.0000000000000000 0.3895723100000000 0.1756392200000000 0.0000000000000000 0.6200170700000001 0.1145049100000000 0.0000000000000000 0.0508508400000000 0.3210621700000000 0.5000000000000000 0.4154923600000000 0.3907004200000000 0.5000000000000000 0.9659647900000000 0.9504017800000000 0.5000000000000000 0.7248019299999999 0.0850726300000000 0.5000000000000000 0.3895723100000000 0.6756392200000000 0.5000000000000000 0.6200170700000001 0.6145049100000000 0.5000000000000000 0.0508508400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000