# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a74dd210-c90a-422b-95ed-18f0ef090654/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 / P1 (1) / materials id 555846](https://mdr.nims.go.jp/datasets/8a5fd270-3ab4-4b19-aa9f-b1fa9ac06c3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Al F   1.0     5.2531702700000000   -0.0000005600000000   -0.0119602300000000    -0.0000010400000000    9.6886311700000007    0.0000008600000000    -0.1355785900000000    0.0000006700000000    7.3800455999999999 Ba Al F   4   4  20Direct   0.5171293000000000  0.3465095600000000  0.3600182500000000   0.4828707000000000  0.8465094300000000  0.6399817000000000   0.9848586400000000  0.9999942600000000  0.1126882900000000   0.0151413900000000  0.4999941300000000  0.8873117900000000   0.4713617700000000  0.7344410500000000  0.1300153900000000   0.5286379700000000  0.2344431000000000  0.8699845300000000   0.9801479800000000  0.6305978900000000  0.4241493800000000   0.0198518900000000  0.1305989100000000  0.5758500100000000   0.2305095100000000  0.0316228200000000  0.4395643000000000   0.2508597900000000  0.5505365900000000  0.5294790100000000   0.7491400500000001  0.0505364700000000  0.4705209000000000   0.7262964300000000  0.7338279900000000  0.9717521500000000   0.9442919100000000  0.5136008300000000  0.2406948300000000   0.4873024400000000  0.9166443600000000  0.1560838900000000   0.8070958100000000  0.2466020100000000  0.7075173200000000   0.6975858900000000  0.7286571200000000  0.3274933000000000   0.0557080700000000  0.0136005200000000  0.7593055700000000   0.9844228100000000  0.7600104599999999  0.5983441700000001   0.5126976000000000  0.4166435700000000  0.8439162099999999   0.7694907500000000  0.5316229500000000  0.5604355700000000   0.5680042500000000  0.0538544800000000  0.8616137500000001   0.7542698100000000  0.2506993500000000  0.0557483800000000   0.0155772000000000  0.2600101700000000  0.4016561800000000   0.1929042200000000  0.7466022000000000  0.2924826200000000   0.2737036400000000  0.2338277900000000  0.0282479200000000   0.2457302500000000  0.7506995100000000  0.9442515500000001   0.3024140000000000  0.2286569900000000  0.6725067700000000   0.4319959500000000  0.5538554600000001  0.1383862800000000vasp-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     2     3 0.000 0.000 0.000