# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48ccbb23-fce3-4cbc-9cfd-c749cbcf444c/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 / C2/m (12) / materials id 551470](https://mdr.nims.go.jp/datasets/b60f7742-43ef-49e0-bc89-cf1e42debe6f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  48</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/POSCAR-unitcell Tl O   1.0     6.0912383300000004    0.0000000000000000   -0.0068015000000000     0.0000000000000000    3.5093245300000002    0.0000000000000000    -2.0182579199999999    0.0000000000000000   12.4409842000000008 Tl O   8   4Direct   0.6212779900000001  0.5000000000000000  0.3697265200000000   0.7923178300000000  0.5000000000000000  0.8717961800000000   0.3787220100000000  0.5000000000000000  0.6302734800000001   0.2076821700000000  0.5000000000000000  0.1282038200000000   0.1212779900000000  0.0000000000000000  0.3697265200000000   0.2923178300000000  0.0000000000000000  0.8717961800000000   0.8787220099999999  0.0000000000000000  0.6302734800000001   0.7076821700000000  0.0000000000000000  0.1282038200000000   0.0858844600000000  0.5000000000000000  0.7506115100000000   0.9141155400000001  0.5000000000000000  0.2493884900000000   0.5858844599999999  0.0000000000000000  0.7506115100000000   0.4141155400000000  0.0000000000000000  0.2493884900000000vasp-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     6     2 0.000 0.000 0.000