# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/383d758b-812e-4611-9ba1-41e679031d1b/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 TlCl / Cmcm (63) / materials id 571079](https://mdr.nims.go.jp/datasets/55aefde3-8319-405a-b449-2ec610683866)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl   1.0     4.1649016599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8112356900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6574357500000003 Tl Cl   4   4Direct   0.0000000000000000  0.3887620300000000  0.2500000000000000   0.5000000000000000  0.1112379700000000  0.7500000000000000   0.5000000000000000  0.8887620300000000  0.2500000000000000   0.0000000000000000  0.6112379700000000  0.7500000000000000   0.5000000000000000  0.3603483600000000  0.7500000000000000   0.0000000000000000  0.1396516400000000  0.2500000000000000   0.0000000000000000  0.8603483600000000  0.7500000000000000   0.5000000000000000  0.6396516400000001  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     5     2     4 0.000 0.000 0.000