# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4eb77f0-25d6-45d4-a806-71ea24a91ecf/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 SrLaBr5 / P2_1/m (11) / materials id 756437](https://mdr.nims.go.jp/datasets/79ce782b-b27c-4244-b09a-f7ef0a367e53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     1 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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 La Br   1.0     7.9467544600000002    0.0000000000000000    0.1949046300000000     0.0000000000000000    4.4031643400000000    0.0000000000000000    -0.3261373000000000    0.0000000000000000   13.5747170100000005 Sr La Br   2   2  10Direct   0.9354168200000000  0.2500000000000000  0.8539070600000001   0.0645831800000000  0.7500000000000000  0.1460929400000000   0.5744101300000000  0.7500000000000000  0.6534359100000000   0.4255898700000000  0.2500000000000000  0.3465640900000000   0.9411710599999999  0.7500000000000000  0.6765387100000000   0.8402096500000000  0.2500000000000000  0.0716052200000000   0.6889498800000000  0.2500000000000000  0.5162927899999998   0.6430681000000000  0.7500000000000000  0.8643683200000000   0.6477344100000000  0.7500000000000000  0.2880824000000000   0.3522655900000000  0.2500000000000000  0.7119176000000000   0.3569319000000000  0.2500000000000000  0.1356316800000000   0.3110501200000000  0.7500000000000000  0.4837072100000000   0.1597903500000000  0.7500000000000000  0.9283947800000000   0.0588289400000000  0.2500000000000000  0.3234612900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     4     1 0.000 0.000 0.000