# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/571a0be5-dec5-4330-95d5-150036fe1277/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 AlTlCl4 / Pnma (62) / materials id 567716](https://mdr.nims.go.jp/datasets/47e4aa89-216c-4f11-b278-1f8575ebad4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  64</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 Al Tl Cl   1.0    10.4562980999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9855297199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4143192599999992 Al Tl Cl   4   4  16Direct   0.9404754600000000  0.2500000000000000  0.3152189500000000   0.4404754600000000  0.2500000000000000  0.1847810500000000   0.0595245400000000  0.7500000000000000  0.6847810500000000   0.5595245400000000  0.7500000000000000  0.8152189500000000   0.2011289000000000  0.7500000000000000  0.2236281900000000   0.2988711000000000  0.2500000000000000  0.7236281900000000   0.7988710999999999  0.2500000000000000  0.7763718100000000   0.7011289000000001  0.7500000000000000  0.2763718100000000   0.9400417300000000  0.4986740000000000  0.1798349900000000   0.7672274500000000  0.2500000000000000  0.4378986100000000   0.5599582700000000  0.5013259999999999  0.6798349900000000   0.5599582700000000  0.9986740000000000  0.6798349900000000   0.4400417300000000  0.4986740000000000  0.3201650100000000   0.2327725500000000  0.7500000000000000  0.5621013900000000   0.2672274500000000  0.2500000000000000  0.0621013900000000   0.3908893700000000  0.7500000000000000  0.9437862299999999   0.0599582700000000  0.9986740000000000  0.8201650100000000   0.0599582700000000  0.5013259999999999  0.8201650100000000   0.7327725500000000  0.7500000000000000  0.9378986100000000   0.6091106300000000  0.2500000000000000  0.0562137700000000   0.9400417300000000  0.0013260000000000  0.1798349900000000   0.1091106300000000  0.2500000000000000  0.4437862300000000   0.8908893700000000  0.7500000000000000  0.5562137700000001   0.4400417300000000  0.0013260000000000  0.3201650100000000vasp-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     2     3     2 0.000 0.000 0.000