# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/045b29f0-1994-4ac8-8e81-1427874c490b/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 WBr6 / R-3 (148) / materials id 28483](https://mdr.nims.go.jp/datasets/4c2c1377-fb7a-486a-8bc3-e088e0c5dd90)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>    <rc><c>  72</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 = 289.974100     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 = 289.974100     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 W Br   1.0     6.4004063200000001    0.0000000000000000    0.0000000000000000    -3.2002031600000000    5.5429144700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2605727999999985 W Br   3  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0046979100000000  0.3155431200000000  0.0818963300000000   0.3108452000000000  0.9953020900000000  0.0818963300000000   0.6844568799999999  0.6891548000000001  0.0818963300000000   0.6619687500000000  0.0177902200000000  0.2514370000000000   0.3558214700000000  0.3380312500000000  0.2514370000000000   0.9822097800000000  0.6441785300000000  0.2514370000000000   0.6713645800000000  0.6488764499999999  0.4152296600000000   0.9775118699999999  0.3286354200000000  0.4152296600000000   0.3511235500000000  0.0224881300000000  0.4152296600000000   0.3286354200000000  0.3511235500000000  0.5847703399999999   0.0224881300000000  0.6713645800000000  0.5847703399999999   0.6488764499999999  0.9775118699999999  0.5847703399999999   0.3380312500000000  0.9822097800000000  0.7485630000000000   0.6441785300000000  0.6619687500000000  0.7485630000000000   0.0177902200000000  0.3558214700000000  0.7485630000000000   0.9953020900000000  0.6844568799999999  0.9181036700000000   0.6891548000000001  0.0046979100000000  0.9181036700000000   0.3155431200000000  0.3108452000000000  0.9181036700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 289.974100     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     3     3     1 0.000 0.000 0.000