# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd63922c-bbdd-402f-9c50-f498541447af/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 Tl2O / R-3m (166) / materials id 27484](https://mdr.nims.go.jp/datasets/381af8b8-07c7-4a40-be84-e3bbdb35a8e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell O Tl   1.0     3.5081397200000000    0.0000000000000000    0.0000000000000000    -1.7540698600000000    3.0381381200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   37.6013763600000033 O Tl   6  12Direct   0.3333333300000000  0.6666666700000000  0.2501561000000000   0.3333333300000000  0.6666666700000000  0.0831772300000000   0.0000000000000000  0.0000000000000000  0.5834894300000000   0.0000000000000000  0.0000000000000000  0.4165105700000000   0.6666666700000000  0.3333333300000000  0.9168227700000000   0.6666666700000000  0.3333333300000000  0.7498439000000000   0.0000000000000000  0.0000000000000000  0.2902746100000000   0.6666666700000000  0.3333333300000000  0.0430587200000000   0.6666666700000000  0.3333333300000000  0.2102833300000000   0.0000000000000000  0.0000000000000000  0.1230500100000000   0.6666666700000000  0.3333333300000000  0.6236079400000001   0.3333333300000000  0.6666666700000000  0.3763920600000000   0.3333333300000000  0.6666666700000000  0.5436166600000000   0.6666666700000000  0.3333333300000000  0.4563833400000000   0.3333333300000000  0.6666666700000000  0.9569412800000000   0.0000000000000000  0.0000000000000000  0.7097253900000000   0.0000000000000000  0.0000000000000000  0.8769499900000000   0.3333333300000000  0.6666666700000000  0.7897166700000000vasp-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     6     6     1 0.000 0.000 0.000