# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f4a68bd-ce58-4342-8a45-91f82db596d8/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 AlSeBr7 / Pc (7) / materials id 29408](https://mdr.nims.go.jp/datasets/53458a9b-11d4-4625-8ee2-225969f6a923)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  84</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 Se Br   1.0     7.2415920299999996    0.0000000000000000    0.2851765100000000     0.0000000000000000    6.6335909900000001    0.0000000000000000    -3.4873731399999999    0.0000000000000000   12.7502972700000008 Al Se Br   2   2  14Direct   0.3221326600000000  0.0033800000000000  0.6575668600000000   0.3221326600000000  0.9966200000000000  0.1575668600000000   0.9902150600000000  0.3988254600000000  0.5104847600000000   0.9902150600000000  0.6011745399999999  0.0104847600000000   0.0382117900000000  0.6186341000000000  0.3788343400000000   0.7512259900000000  0.5709201500000001  0.5710686300000001   0.7927030900000001  0.8396888499999999  0.9035865199999999   0.7927030900000001  0.1603111500000000  0.4035865200000000   0.0283509500000000  0.9097455500000000  0.1898918000000000   0.7512259900000000  0.4290798500000000  0.0710686300000000   0.3260568300000000  0.8594189999999999  0.9962869000000000   0.3260568300000000  0.1405810000000000  0.4962869000000000   0.3577512800000000  0.3416113200000000  0.1603304100000000   0.3577512800000000  0.6583886800000001  0.6603304100000000   0.5580522800000001  0.8456430600000000  0.2818497900000000   0.5580522800000001  0.1543569400000000  0.7818497900000000   0.0382117900000000  0.3813659000000000  0.8788343400000000   0.0283509500000000  0.0902544500000000  0.6898918000000001vasp-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     3     3     1 0.000 0.000 0.000