# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e57ac973-1583-408b-83b5-d486ae3f5fc6/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 SrLa2O4 / Fd-3m (227) / materials id 754211](https://mdr.nims.go.jp/datasets/97412b6c-b864-4216-9ddb-660f987b7702)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/POSCAR-unitcell Sr La O   1.0    10.2395428899999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2395428899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2395428899999992 Sr La O   8  16  32Direct   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.3892619900000000  0.1107380100000000  0.6107380099999999   0.3892619900000000  0.8892619900000001  0.3892619900000000   0.6107380099999999  0.8892619900000001  0.6107380099999999   0.6392619900000001  0.6392619900000001  0.3607380100000000   0.6107380099999999  0.1107380100000000  0.3892619900000000   0.6392619900000001  0.8607380099999999  0.1392619900000000   0.8607380099999999  0.8607380099999999  0.3607380100000000   0.8607380099999999  0.6392619900000001  0.1392619900000000   0.3892619900000000  0.6107380099999999  0.1107380100000000   0.3892619900000000  0.3892619900000000  0.8892619900000001   0.6107380099999999  0.3892619900000000  0.1107380100000000   0.6392619900000001  0.1392619900000000  0.8607380099999999   0.6107380099999999  0.6107380099999999  0.8892619900000001   0.6392619900000001  0.3607380100000000  0.6392619900000001   0.8607380099999999  0.3607380100000000  0.8607380099999999   0.8607380099999999  0.1392619900000000  0.6392619900000001   0.8892619900000001  0.1107380100000000  0.1107380100000000   0.8892619900000001  0.8892619900000001  0.8892619900000001   0.1107380100000000  0.8892619900000001  0.1107380100000000   0.1392619900000000  0.6392619900000001  0.8607380099999999   0.1107380100000000  0.1107380100000000  0.8892619900000001   0.1392619900000000  0.8607380099999999  0.6392619900000001   0.3607380100000000  0.8607380099999999  0.8607380099999999   0.3607380100000000  0.6392619900000001  0.6392619900000001   0.8892619900000001  0.6107380099999999  0.6107380099999999   0.8892619900000001  0.3892619900000000  0.3892619900000000   0.1107380100000000  0.3892619900000000  0.6107380099999999   0.1392619900000000  0.1392619900000000  0.3607380100000000   0.1107380100000000  0.6107380099999999  0.3892619900000000   0.1392619900000000  0.3607380100000000  0.1392619900000000   0.3607380100000000  0.3607380100000000  0.3607380100000000   0.3607380100000000  0.1392619900000000  0.1392619900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2     2 0.000 0.000 0.000