# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a260150-ae2a-43ce-96ae-2e74bf8d0307/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 AlTlBr4 / P2/c (13) / materials id 567878](https://mdr.nims.go.jp/datasets/d09b27b3-50f2-4fd3-8c9a-ff53273be43c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 312.390000     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 = 312.390000     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 Br   1.0     8.5410440500000000    0.0000000000000000   -0.1086088900000000     0.0000000000000000    7.4353833299999996    0.0000000000000000    -3.3342954599999999    0.0000000000000000   12.6797779599999991 Al Tl Br   4   4  16Direct   0.2886477300000000  0.2155429800000000  0.0493237300000000   0.7113522700000000  0.7844570200000001  0.9506762700000000   0.7113522700000000  0.2155429800000000  0.4506762700000000   0.2886477300000000  0.7844570200000001  0.5493237300000000   0.0000000000000000  0.9039516600000000  0.7500000000000000   0.5000000000000000  0.6224319300000001  0.2500000000000000   0.5000000000000000  0.3775680700000000  0.7500000000000000   0.0000000000000000  0.0960483400000000  0.2500000000000000   0.8488616000000000  0.4233890200000000  0.3744404700000000   0.4364822100000000  0.7278996500000000  0.8924901500000000   0.2209102000000000  0.0702747900000000  0.5933042900000001   0.2209102000000000  0.9297252100000000  0.0933042900000000   0.5635177900000000  0.7278996500000000  0.6075098500000000   0.1511384000000000  0.5766109800000000  0.6255595300000000   0.1511384000000000  0.4233890200000000  0.1255595300000000   0.7946667400000000  0.7493550700000000  0.1334858700000000   0.7790897999999999  0.9297252100000000  0.4066957100000000   0.7946667400000000  0.2506449300000000  0.6334858700000000   0.8488616000000000  0.5766109800000000  0.8744404700000000   0.2053332600000000  0.2506449300000000  0.8665141300000000   0.4364822100000000  0.2721003500000000  0.3924901500000000   0.2053332600000000  0.7493550700000000  0.3665141300000000   0.7790897999999999  0.0702747900000000  0.9066957100000000   0.5635177900000000  0.2721003500000000  0.1075098500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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