# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c06b3202-f78f-42ed-9c05-68322fe8839c/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 SrLa4TiAl4O15 / Pmma (51) / materials id 39226](https://mdr.nims.go.jp/datasets/3a038ef7-cdbb-4fe1-94ef-df039b8ea064)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     3     1 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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Al La O Sr Ti   1.0     5.3600041999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8046575900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.8580341400000009 Al La O Sr Ti   8   8  30   2   2Direct   0.2500000000000000  0.5000000000000000  0.1538624900000000   0.7500000000000000  0.5000000000000000  0.2529340800000000   0.2500000000000000  0.5000000000000000  0.3516319700000000   0.7500000000000000  0.5000000000000000  0.4505727300000000   0.2500000000000000  0.5000000000000000  0.5494272700000000   0.7500000000000000  0.5000000000000000  0.6483680300000000   0.2500000000000000  0.5000000000000000  0.7470659200000000   0.7500000000000000  0.5000000000000000  0.8461375100000000   0.7500000000000000  0.0000000000000000  0.1547080300000000   0.2500000000000000  0.0000000000000000  0.2524956300000000   0.7500000000000000  0.0000000000000000  0.3517712600000000   0.2500000000000000  0.0000000000000000  0.4505083500000000   0.7500000000000000  0.0000000000000000  0.5494916500000000   0.2500000000000000  0.0000000000000000  0.6482287400000000   0.7500000000000000  0.0000000000000000  0.7475043699999999   0.2500000000000000  0.0000000000000000  0.8452919700000000   0.2500000000000000  0.0000000000000000  0.9458168000000000   0.7500000000000000  0.0000000000000000  0.0541832000000000   0.2500000000000000  0.0000000000000000  0.1555327900000000   0.7500000000000000  0.0000000000000000  0.2526955900000000   0.2500000000000000  0.0000000000000000  0.3518550400000000   0.7500000000000000  0.0000000000000000  0.4505237700000000   0.2500000000000000  0.0000000000000000  0.5494762300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5006946700000000  0.5000000000000000  0.1045375200000000   0.9983870700000000  0.5000000000000000  0.2031632900000000   0.4998713500000000  0.5000000000000000  0.3021622500000000   0.9998436600000000  0.5000000000000000  0.4010871800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0001563400000000  0.5000000000000000  0.5989128200000000   0.5001286500000000  0.5000000000000000  0.6978377499999999   0.9993053300000000  0.5000000000000000  0.1045375200000000   0.0016129300000000  0.5000000000000000  0.7968367100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4993053300000000  0.5000000000000000  0.8954624799999999   0.0001286500000000  0.5000000000000000  0.3021622500000000   0.5016129300000001  0.5000000000000000  0.2031632900000000   0.5001563400000000  0.5000000000000000  0.4010871800000000   0.4998436600000000  0.5000000000000000  0.5989128200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.4983870700000000  0.5000000000000000  0.7968367100000000   0.9998713500000000  0.5000000000000000  0.6978377499999999   0.0006946700000000  0.5000000000000000  0.8954624799999999   0.7500000000000000  0.0000000000000000  0.6481449600000000   0.2500000000000000  0.0000000000000000  0.7473044099999999   0.7500000000000000  0.0000000000000000  0.8444672100000000   0.7500000000000000  0.0000000000000000  0.9467487300000000   0.2500000000000000  0.0000000000000000  0.0532512700000000   0.2500000000000000  0.5000000000000000  0.9476892400000000   0.7500000000000000  0.5000000000000000  0.0523107600000000vasp-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     4     5     1 0.000 0.000 0.000