# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0dbecea2-79c0-4f77-8478-fe499d3f0130/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 Sr(AlSe2)2 / Cccm (66) / materials id 8422](https://mdr.nims.go.jp/datasets/0e501a08-5142-4458-9ae2-997e046a9a51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr   1.0     6.1913652299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8369958900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8817082999999997 Al Se Sr   8  16   4Direct   0.4987963900000000  0.2595900300000000  0.5000000000000000   0.0012036100000000  0.2404099700000000  0.5000000000000000   0.9987963900000000  0.2404099700000000  0.0000000000000000   0.5012036100000000  0.2595900300000000  0.0000000000000000   0.9987963900000000  0.7595900300000000  0.5000000000000000   0.5012036100000000  0.7404099700000000  0.5000000000000000   0.4987963900000000  0.7404099700000000  0.0000000000000000   0.0012036100000000  0.7595900300000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.1697851600000000   0.7500000000000000  0.2500000000000000  0.8302148400000000   0.2500000000000000  0.2500000000000000  0.6697851600000000   0.2647575000000000  0.0806112000000000  0.0000000000000000   0.2352425000000000  0.4193888000000000  0.0000000000000000   0.7647575000000000  0.4193888000000000  0.5000000000000000   0.7352425000000000  0.0806112000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.3302148400000000   0.2500000000000000  0.7500000000000000  0.1697851600000000   0.2500000000000000  0.7500000000000000  0.8302148400000000   0.7500000000000000  0.7500000000000000  0.6697851600000000   0.7647575000000000  0.5806112000000000  0.0000000000000000   0.7352425000000000  0.9193888000000000  0.0000000000000000   0.2647575000000000  0.9193888000000000  0.5000000000000000   0.2352425000000000  0.5806112000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.3302148400000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-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     2     2 0.000 0.000 0.000