# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54530d73-4449-43a9-9719-147dd6b0f365/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 TlBrO3 / R3m (160) / materials id 29798](https://mdr.nims.go.jp/datasets/4509da75-127e-49f3-a892-eff8af0e8301)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 O Br Tl   1.0     6.0605944000000003    0.0000000000000000    0.0000000000000000    -3.0302972100000001    5.2486287200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1222635299999997 O Br Tl   9   3   3Direct   0.2925736100000000  0.1462868000000000  0.5850944800000000   0.8537132000000001  0.1462868000000000  0.5850944800000000   0.8537132000000001  0.7074263900000000  0.5850944800000000   0.9592402799999999  0.4796201400000000  0.9184278100000000   0.5203798600000000  0.4796201400000000  0.9184278100000000   0.5203798600000000  0.0407597200000000  0.9184278100000000   0.6259069500000001  0.8129534700000001  0.2517611500000000   0.1870465300000000  0.8129534700000001  0.2517611500000000   0.1870465300000000  0.3740930500000000  0.2517611500000000   0.0000000000000000  0.0000000000000000  0.4994078400000000   0.6666666700000000  0.3333333300000000  0.8327411700000000   0.3333333300000000  0.6666666700000000  0.1660745100000000   0.0000000000000000  0.0000000000000000  0.9913087500000000   0.6666666700000000  0.3333333300000000  0.3246420900000000   0.3333333300000000  0.6666666700000000  0.6579754200000000vasp-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     4     4     2 0.000 0.000 0.000