# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/951a3131-e74c-44fb-a11a-2849772de7b9/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 BaAlF5 / P2_1/c (14) / materials id 555144](https://mdr.nims.go.jp/datasets/0dcfeac3-b566-4291-95f5-0b49d140f98a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ba Al F   1.0     5.1703602499999999    0.0000000000000000    0.0280373500000000     0.0000000000000000   19.5806230899999996    0.0000000000000000    -4.7849588100000000    0.0000000000000000    7.4958175999999996 Ba Al F   8   8  40Direct   0.4396417900000000  0.5412637499999999  0.2367779900000000   0.2082200700000000  0.7302783700000000  0.4746311000000000   0.5603582100000000  0.4587362500000000  0.7632220100000000   0.7917799300000000  0.2302783700000000  0.0253689000000000   0.5603582100000000  0.0412637500000000  0.2632220100000000   0.7917799300000000  0.2697216300000000  0.5253689000000000   0.2082200700000000  0.7697216300000000  0.9746311000000000   0.4396417900000000  0.9587362500000000  0.7367779900000000   0.7096617800000000  0.8691979599999999  0.4666046900000000   0.0851790900000000  0.3929940700000000  0.3545203100000000   0.9148209100000000  0.6070059300000000  0.6454796899999999   0.2903382200000000  0.1308020400000000  0.5333953100000000   0.0851790900000000  0.1070059300000000  0.8545203100000001   0.9148209100000000  0.8929940700000000  0.1454796900000000   0.7096617800000000  0.6308020400000001  0.9666046900000000   0.2903382200000000  0.3691979600000000  0.0333953100000000   0.5291425500000000  0.8455995000000001  0.5810378400000000   0.0753437200000000  0.8390509800000000  0.6427354300000000   0.3777966100000000  0.2894308800000000  0.1508290900000000   0.0753437200000000  0.6609490200000000  0.1427354300000000   0.7866480200000000  0.5453946000000001  0.0589261500000000   0.9272155500000000  0.6154018800000001  0.4488231000000000   0.8514618100000000  0.9826465500000000  0.1096905600000000   0.1033740500000000  0.0986653300000000  0.6521539199999999   0.1485381900000000  0.0173534500000000  0.8903094400000000   0.4708574500000000  0.1544005000000000  0.4189621600000000   0.6222033900000000  0.7105691199999999  0.8491709100000000   0.5097637100000000  0.6195887400000000  0.5117901000000000   0.8966259500000000  0.5986653300000000  0.8478460800000001   0.3376687800000000  0.5931632900000000  0.7814014300000001   0.5291425500000000  0.6544004999999999  0.0810378400000000   0.9774782500000000  0.6972201200000000  0.6828941300000000   0.3777966100000000  0.2105691200000000  0.6508290900000000   0.8514618100000000  0.5173534500000000  0.6096905600000000   0.4902362900000000  0.1195887400000000  0.9882099000000000   0.9246562800000000  0.3390509800000000  0.8572645700000000   0.6623312200000000  0.0931632900000000  0.7185985699999999   0.3376687800000000  0.9068367100000000  0.2814014300000000   0.9774782500000000  0.8027798800000000  0.1828941300000000   0.0225217500000000  0.1972201200000000  0.8171058700000000   0.2133519800000000  0.0453946000000000  0.4410738500000000   0.4902362900000000  0.3804112600000000  0.4882099000000000   0.7866480200000000  0.9546054000000000  0.5589261500000000   0.1485381900000000  0.4826465500000000  0.3903094400000000   0.5097637100000000  0.8804112600000000  0.0117901000000000   0.1033740500000000  0.4013346700000000  0.1521539200000000   0.0727844500000000  0.3845981200000000  0.5511769000000000   0.9246562800000000  0.1609490200000000  0.3572645700000000   0.6222033900000000  0.7894308800000001  0.3491709100000000   0.9272155500000000  0.8845981200000000  0.9488231000000000   0.2133519800000000  0.4546054000000000  0.9410738500000000   0.0727844500000000  0.1154018800000000  0.0511769000000000   0.6623312200000000  0.4068367100000000  0.2185985700000000   0.0225217500000000  0.3027798800000000  0.3171058700000000   0.8966259500000000  0.9013346700000000  0.3478460800000000   0.4708574500000000  0.3455995000000000  0.9189621600000000vasp-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     5     1     3 0.000 0.000 0.000