# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6992d105-9eb2-4062-8a9b-1d005252ad06/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 TaTlO3 / C2/c (15) / materials id 676262](https://mdr.nims.go.jp/datasets/1d011248-142c-42f8-a0b0-df79a004248f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ta 180.94800000 11.00000000 PAW_PBE Ta_pv 07Sep2000 16Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Ta Tl O 1.0 13.0228207900000008 0.0000000000000000 -0.0112301200000000 0.0000000000000000 7.5241940600000001 0.0000000000000000 -4.3972722500000003 0.0000000000000000 12.2601364000000004 Ta Tl O 16 16 48Direct 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.7478934400000000 0.7500000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.0000000000000000 0.2521065600000000 0.2500000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.2478934400000000 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.7521065600000000 0.2500000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.7391668400000000 0.9341018000000000 0.7582667199999999 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.5000000000000000 0.7374312900000000 0.7500000000000000 0.7391668400000000 0.0658982000000000 0.2582667200000000 0.2500000000000000 0.7500000000000000 0.5000000000000000 0.2608331600000000 0.9341018000000000 0.7417332800000001 0.5000000000000000 0.2625687100000000 0.2500000000000000 0.2608331600000000 0.0658982000000000 0.2417332800000000 0.2391668400000000 0.4341018000000000 0.7582667199999999 0.7500000000000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.2374312900000000 0.7500000000000000 0.2391668400000000 0.5658982000000000 0.2582667200000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.7608331600000000 0.4341018000000000 0.7417332800000001 0.0000000000000000 0.7625687100000000 0.2500000000000000 0.7608331600000000 0.5658982000000000 0.2417332800000000 0.8442068300000000 0.7450113199999999 0.6557197400000000 0.8454821000000000 0.0650281100000000 0.9717082800000000 0.8427425200000001 0.4362981500000000 0.9653472400000001 0.5285421500000000 0.0651020000000000 0.6543449800000001 0.4696324500000000 0.7498603500000001 0.5303819800000000 0.3442068300000000 0.7549886800000000 0.1557197400000000 0.3427425200000000 0.0637018500000000 0.4653472400000000 0.4714578500000000 0.0651020000000000 0.8456550200000000 0.0342647300000000 0.9363332400000000 0.6573646100000000 0.5303675500000000 0.7498603500000001 0.9696180200000000 0.8454821000000000 0.9349718900000000 0.4717082800000000 0.9657352700000000 0.9363332400000000 0.8426353900000000 0.1545179000000000 0.0650281100000000 0.5282917200000000 0.0342647300000000 0.0636667600000000 0.1573646100000000 0.4696324500000000 0.2501396500000000 0.0303819800000000 0.9657352700000000 0.0636667600000000 0.3426353900000000 0.5285421500000000 0.9348980000000000 0.1543449800000000 0.6572574799999999 0.9362981500000001 0.5346527599999999 0.5303675500000000 0.2501396500000000 0.4696180200000000 0.6557931699999999 0.2450113200000000 0.8442802600000000 0.4714578500000000 0.9348980000000000 0.3456550200000000 0.1572574800000000 0.5637018499999999 0.0346527600000000 0.1545179000000000 0.9349718900000000 0.0282917200000000 0.1557931700000000 0.2549886800000000 0.3442802600000000 0.3442068300000000 0.2450113200000000 0.6557197400000000 0.3454821000000000 0.5650281100000000 0.9717082800000000 0.3427425200000000 0.9362981500000001 0.9653472400000001 0.0285421500000000 0.5651020000000000 0.6543449800000001 0.9696324500000000 0.2498603500000000 0.5303819800000000 0.8442068300000000 0.2549886800000000 0.1557197400000000 0.8427425200000001 0.5637018499999999 0.4653472400000000 0.9714578500000000 0.5651020000000000 0.8456550200000000 0.5342647300000001 0.4363332400000000 0.6573646100000000 0.0303675500000000 0.2498603500000000 0.9696180200000000 0.3454821000000000 0.4349718900000000 0.4717082800000000 0.4657352700000000 0.4363332400000000 0.8426353900000000 0.6545179000000000 0.5650281100000000 0.5282917200000000 0.5342647300000001 0.5636667600000000 0.1573646100000000 0.9696324500000000 0.7501396499999999 0.0303819800000000 0.4657352700000000 0.5636667600000000 0.3426353900000000 0.0285421500000000 0.4348980000000000 0.1543449800000000 0.1572574800000000 0.4362981500000000 0.5346527599999999 0.0303675500000000 0.7501396499999999 0.4696180200000000 0.1557931700000000 0.7450113199999999 0.8442802600000000 0.9714578500000000 0.4348980000000000 0.3456550200000000 0.6572574799999999 0.0637018500000000 0.0346527600000000 0.6545179000000000 0.4349718900000000 0.0282917200000000 0.6557931699999999 0.7549886800000000 0.3442802600000000vasp-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 2 3 2 0.000 0.000 0.000