# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45a06c7d-c73a-445e-8665-60d35d748a64/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 K5TlO4 / Pbca (61) / materials id 14439](https://mdr.nims.go.jp/datasets/62772588-1b0f-40d9-8fdd-a4d097315b92) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 40K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 8Tl 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 = 520.000000 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 O K Tl 1.0 6.8808754499999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.7916181199999990 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8839508899999995 O K Tl 32 40 8Direct 0.8075369700000000 0.4540498900000000 0.8664267100000000 0.3075369700000000 0.0459501100000000 0.1335732900000000 0.6924630300000000 0.5459501099999999 0.3664267100000000 0.1924630300000000 0.9540498900000000 0.6335732900000000 0.1924630300000000 0.5459501099999999 0.1335732900000000 0.6924630300000000 0.9540498900000000 0.8664267100000000 0.3075369700000000 0.4540498900000000 0.6335732900000000 0.8075369700000000 0.0459501100000000 0.3664267100000000 0.8603246700000000 0.3797950100000000 0.5495422000000000 0.3603246700000000 0.1202049900000000 0.4504578000000000 0.6396753300000000 0.6202049900000000 0.0495422000000000 0.1396753300000000 0.8797950100000000 0.9504578000000000 0.1396753300000000 0.6202049900000000 0.4504578000000000 0.6396753300000000 0.8797950100000000 0.5495422000000000 0.3603246700000000 0.3797950100000000 0.9504578000000000 0.8603246700000000 0.1202049900000000 0.0495422000000000 0.7586460400000000 0.1246478900000000 0.6399982399999999 0.2586460400000000 0.3753521100000000 0.3600017600000000 0.7413539600000000 0.8753521100000000 0.1399982400000000 0.2413539600000000 0.6246478900000000 0.8600017600000001 0.2413539600000000 0.8753521100000000 0.3600017600000000 0.7413539600000000 0.6246478900000000 0.6399982399999999 0.2586460400000000 0.1246478900000000 0.8600017600000001 0.7586460400000000 0.3753521100000000 0.1399982400000000 0.7335318700000000 0.7874139600000000 0.8765754900000000 0.2335318700000000 0.7125860399999999 0.1234245100000000 0.7664681300000000 0.2125860400000000 0.3765754900000000 0.2664681300000000 0.2874139600000000 0.6234245100000000 0.2664681300000000 0.2125860400000000 0.1234245100000000 0.7664681300000000 0.2874139600000000 0.8765754900000000 0.2335318700000000 0.7874139600000000 0.6234245100000000 0.7335318700000000 0.7125860399999999 0.3765754900000000 0.9273654600000000 0.8600145400000000 0.7012061500000000 0.4273654600000000 0.6399854600000000 0.2987938500000000 0.5726345400000000 0.1399854600000000 0.2012061500000000 0.0726345400000000 0.3600145400000000 0.7987938500000000 0.0726345400000000 0.1399854600000000 0.2987938500000000 0.5726345400000000 0.3600145400000000 0.7012061500000000 0.4273654600000000 0.8600145400000000 0.7987938500000000 0.9273654600000000 0.6399854600000000 0.2012061500000000 0.9159280000000000 0.4970115900000000 0.6607259700000000 0.4159280000000000 0.0029884100000000 0.3392740300000000 0.5840719999999999 0.5029884100000002 0.1607259700000000 0.0840720000000000 0.9970115899999999 0.8392740300000000 0.0840720000000000 0.5029884100000002 0.3392740300000000 0.5840719999999999 0.9970115899999999 0.6607259700000000 0.4159280000000000 0.4970115900000000 0.8392740300000000 0.9159280000000000 0.0029884100000000 0.1607259700000000 0.8941359400000000 0.2492705200000000 0.5828311400000000 0.3941359400000000 0.2507294800000000 0.4171688600000000 0.6058640600000000 0.7507294799999999 0.0828311400000000 0.1058640600000000 0.7492705200000001 0.9171688600000000 0.1058640600000000 0.7507294799999999 0.4171688600000000 0.6058640600000000 0.7492705200000001 0.5828311400000000 0.3941359400000000 0.2492705200000000 0.9171688600000000 0.8941359400000000 0.2507294800000000 0.0828311400000000 0.9191871900000000 0.5652882900000000 0.9383475999999999 0.4191871900000000 0.9347117100000000 0.0616524000000000 0.5808128100000001 0.4347117100000000 0.4383476000000000 0.0808128100000000 0.0652882900000000 0.5616524000000001 0.0808128100000000 0.4347117100000000 0.0616524000000000 0.5808128100000001 0.0652882900000000 0.9383475999999999 0.4191871900000000 0.5652882900000000 0.5616524000000001 0.9191871900000000 0.9347117100000000 0.4383476000000000 0.8933580200000000 0.1712113500000000 0.8291662300000000 0.3933580200000000 0.3287886500000000 0.1708337700000000 0.6066419800000000 0.8287886500000000 0.3291662300000000 0.1066419800000000 0.6712113500000000 0.6708337700000000 0.1066419800000000 0.8287886500000000 0.1708337700000000 0.6066419800000000 0.6712113500000000 0.8291662300000000 0.3933580200000000 0.1712113500000000 0.6708337700000000 0.8933580200000000 0.3287886500000000 0.3291662300000000 0.8248202700000000 0.8767488600000000 0.9624708500000000 0.3248202700000000 0.6232511400000000 0.0375291500000000 0.6751797300000000 0.1232511400000000 0.4624708500000000 0.1751797300000000 0.3767488600000000 0.5375291500000000 0.1751797300000000 0.1232511400000000 0.0375291500000000 0.6751797300000000 0.3767488600000000 0.9624708500000000 0.3248202700000000 0.8767488600000000 0.5375291500000000 0.8248202700000000 0.6232511400000000 0.4624708500000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 3 1 2 0.000 0.000 0.000