# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbf10c0f-09a6-41e7-a00d-bf68294d484c/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 Sr4Br6O / P6_3mc (186) / materials id 556049](https://mdr.nims.go.jp/datasets/ba2d8cdf-d126-4f67-b919-d8c43266c08e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 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>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   4</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/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 Sr Br O   1.0     9.7969723099999992    0.0000000000000000    0.0000000000000000    -4.8984861600000000    8.4844269099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5053125200000004 Sr Br O   8  12   2Direct   0.7996152000000000  0.5992304100000000  0.9986194200000000   0.4007695900000000  0.2003848000000000  0.9986194200000000   0.6666666700000000  0.3333333300000000  0.5840546400000000   0.2003848000000000  0.7996152000000000  0.4986194200000000   0.5992304100000000  0.7996152000000000  0.4986194200000000   0.2003848000000000  0.4007695900000000  0.4986194200000000   0.3333333300000000  0.6666666700000000  0.0840546400000000   0.7996152000000000  0.2003848000000000  0.9986194200000000   0.5336824000000000  0.0673648100000000  0.2935801900000000   0.4663176000000000  0.9326351900000001  0.7935801900000000   0.5336824000000000  0.4663176000000000  0.2935801900000000   0.1392592000000000  0.8607408000000000  0.1119672800000000   0.7214815900000000  0.8607408000000000  0.1119672800000000   0.8607408000000000  0.7214815900000000  0.6119672800000000   0.0673648100000000  0.5336824000000000  0.7935801900000000   0.9326351900000001  0.4663176000000000  0.2935801900000000   0.2785184100000000  0.1392592000000000  0.6119672800000000   0.1392592000000000  0.2785184100000000  0.1119672800000000   0.4663176000000000  0.5336824000000000  0.7935801900000000   0.8607408000000000  0.1392592000000000  0.6119672800000000   0.3333333300000000  0.6666666700000000  0.3987447000000000   0.6666666700000000  0.3333333300000000  0.8987447000000000vasp-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     3 0.000 0.000 0.000