# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ba890f6-bd50-4c92-83d4-9856572c02c9/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 TlIO3 / R3m (160) / materials id 22981](https://mdr.nims.go.jp/datasets/f635818e-02dd-44d3-863e-6a80f6929b4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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/POSCAR-unitcell O I Tl   1.0     6.2068838399999997    0.0000000000000000    0.0000000000000000    -3.1034419299999998    5.3753190899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8607013300000004 O I Tl   9   3   3Direct   0.9679384300000000  0.4839692200000000  0.9442016200000000   0.5160307800000000  0.4839692200000000  0.9442016200000000   0.5160307800000000  0.0320615700000000  0.9442016200000000   0.6346050900000000  0.8173025500000000  0.2775349600000000   0.1826974500000000  0.8173025500000000  0.2775349600000000   0.1826974500000000  0.3653949100000000  0.2775349600000000   0.3012717600000000  0.1506358900000000  0.6108682900000000   0.8493641100000000  0.1506358900000000  0.6108682900000000   0.8493641100000000  0.6987282400000000  0.6108682900000000   0.6666666700000000  0.3333333300000000  0.8331179100000000   0.3333333300000000  0.6666666700000000  0.1664512400000000   0.0000000000000000  0.0000000000000000  0.4997845800000000   0.6666666700000000  0.3333333300000000  0.3386439100000000   0.3333333300000000  0.6666666700000000  0.6719772399999999   0.0000000000000000  0.0000000000000000  0.0053105700000000vasp-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