# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b511ef5c-890c-4a39-9ae7-67e5cc0e176e/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 TaTl(GeO3)3 / P-6c2 (188) / materials id 540634](https://mdr.nims.go.jp/datasets/fda370e8-42d2-4c07-8d4c-64f0504dd4e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl Ta Ge O   1.0     7.0303028699999999    0.0000000000000000    0.0000000000000000    -3.5151514300000000    6.0884208800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2210340199999994 Tl Ta Ge O   2   2   6  18Direct   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.0721096000000000  0.2892388400000000  0.7500000000000000   0.2171292400000000  0.9278904000000000  0.7500000000000000   0.7107611600000000  0.7828707600000000  0.7500000000000000   0.7107611600000000  0.9278904000000000  0.2500000000000000   0.2171292400000000  0.2892388400000000  0.2500000000000000   0.0721096000000000  0.7828707600000000  0.2500000000000000   0.2661707300000000  0.1999144600000000  0.7500000000000000   0.9337437200000001  0.7338292700000000  0.7500000000000000   0.8000855400000000  0.0662562800000000  0.7500000000000000   0.8000855400000000  0.7338292700000000  0.2500000000000000   0.9337437200000001  0.1999144600000000  0.2500000000000000   0.2661707300000000  0.0662562800000000  0.2500000000000000   0.0975126800000000  0.4400626100000000  0.6097455100000000   0.3425499400000000  0.9024873200000000  0.8902544900000000   0.5599373900000000  0.6574500599999999  0.8902544900000000   0.5599373900000000  0.6574500599999999  0.6097455100000000   0.3425499400000000  0.9024873200000000  0.6097455100000000   0.5599373900000000  0.9024873200000000  0.3902544900000000   0.3425499400000000  0.4400626100000000  0.3902544900000000   0.0975126800000000  0.6574500599999999  0.3902544900000000   0.3425499400000000  0.4400626100000000  0.1097455100000000   0.0975126800000000  0.6574500599999999  0.1097455100000000   0.0975126800000000  0.4400626100000000  0.8902544900000000   0.5599373900000000  0.9024873200000000  0.1097455100000000vasp-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     3     2 0.000 0.000 0.000