# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c7566bb-1b5a-46ea-b2b9-908db973e427/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 SrAlH5 / P2_12_12_1 (19) / materials id 568450](https://mdr.nims.go.jp/datasets/8c2a6046-fe70-4670-a152-3c9e4f18b0e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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 = 325.000000     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 Sr Al H   1.0     4.3294599700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1027709000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4214997599999997 Sr Al H   4   4  20Direct   0.2909763200000000  0.1420170500000000  0.6593013400000001   0.7909763200000000  0.3579829500000000  0.3406986600000000   0.2090236800000000  0.8579829500000000  0.1593013400000000   0.7090236800000000  0.6420170500000000  0.8406986599999999   0.3241798800000000  0.1284003800000000  0.9162321100000000   0.8241798800000000  0.3715996200000000  0.0837678900000000   0.1758201200000000  0.8715996200000000  0.4162321100000000   0.6758201200000000  0.6284003800000000  0.5837678900000001   0.5081492700000000  0.3909472000000000  0.5080984700000000   0.0081492700000000  0.1090528000000000  0.4919015300000000   0.9918507300000000  0.6090527999999999  0.0080984700000000   0.4918507300000000  0.8909472000000001  0.9919015300000000   0.1831368400000000  0.8954901100000000  0.8280757900000000   0.6831368400000000  0.6045098900000000  0.1719242100000000   0.3168631600000000  0.1045098900000000  0.3280757900000000   0.8168631600000000  0.3954901100000000  0.6719242100000000   0.1926213700000000  0.3832159800000000  0.8376857000000000   0.6926213700000000  0.1167840200000000  0.1623143000000000   0.3073786300000000  0.6167840200000000  0.3376857000000000   0.8073786300000000  0.8832159800000000  0.6623143000000000   0.6441707700000000  0.1356854100000000  0.8302090100000000   0.1441707700000000  0.3643145900000000  0.1697909900000000   0.8558292300000000  0.8643145900000000  0.3302090100000000   0.3558292300000000  0.6356854100000000  0.6697909900000000   0.0040618000000000  0.1211753400000000  0.0034385000000000   0.5040618000000000  0.3788246600000000  0.9965615000000000   0.4959382000000000  0.8788246600000000  0.5034385000000000   0.9959382000000000  0.6211753400000000  0.4965615000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     4     4     2 0.000 0.000 0.000