# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00806e42-cde0-4aea-ba61-f67f62e8cee3/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 Cd(W3Br7)2 / Pn-3 (201) / materials id 29052](https://mdr.nims.go.jp/datasets/ba5fb429-9c47-44f7-966a-f08da42e4e19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Br Cd W   1.0    13.3578494499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3578494499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3578494499999998 Br Cd W  56   4  24Direct   0.1714847600000000  0.9359548200000000  0.6223954700000001   0.6223954700000001  0.1714847600000000  0.9359548200000000   0.9359548200000000  0.6223954700000001  0.1714847600000000   0.0640451800000000  0.3776045300000000  0.1714847600000000   0.6223954700000001  0.8285152400000000  0.0640451800000000   0.0640451800000000  0.6223954700000001  0.8285152400000000   0.3776045300000000  0.8285152400000000  0.9359548200000000   0.3776045300000000  0.1714847600000000  0.0640451800000000   0.9359548200000000  0.3776045300000000  0.8285152400000000   0.1714847600000000  0.0640451800000000  0.3776045300000000   0.8285152400000000  0.9359548200000000  0.3776045300000000   0.8285152400000000  0.0640451800000000  0.6223954700000001   0.3285152400000000  0.5640451799999999  0.8776045299999999   0.8776045299999999  0.3285152400000000  0.5640451799999999   0.5640451799999999  0.8776045299999999  0.3285152400000000   0.4359548200000000  0.1223954700000000  0.3285152400000000   0.8776045299999999  0.6714847600000000  0.4359548200000000   0.4359548200000000  0.8776045299999999  0.6714847600000000   0.1223954700000000  0.6714847600000000  0.5640451799999999   0.1223954700000000  0.3285152400000000  0.4359548200000000   0.5640451799999999  0.1223954700000000  0.6714847600000000   0.3285152400000000  0.4359548200000000  0.1223954700000000   0.6714847600000000  0.5640451799999999  0.1223954700000000   0.6714847600000000  0.4359548200000000  0.8776045299999999   0.5689433800000000  0.6707114900000000  0.8151216400000000   0.8151216400000000  0.5689433800000000  0.6707114900000000   0.6707114900000000  0.8151216400000000  0.5689433800000000   0.3292885100000000  0.1848783600000000  0.5689433800000000   0.8151216400000000  0.4310566200000000  0.3292885100000000   0.3292885100000000  0.8151216400000000  0.4310566200000000   0.1848783600000000  0.4310566200000000  0.6707114900000000   0.1848783600000000  0.5689433800000000  0.3292885100000000   0.6707114900000000  0.1848783600000000  0.4310566200000000   0.5689433800000000  0.3292885100000000  0.1848783600000000   0.4310566200000000  0.6707114900000000  0.1848783600000000   0.4310566200000000  0.3292885100000000  0.8151216400000000   0.9310566200000000  0.8292885100000000  0.6848783600000000   0.6848783600000000  0.9310566200000000  0.8292885100000000   0.8292885100000000  0.6848783600000000  0.9310566200000000   0.1707114900000000  0.3151216400000000  0.9310566200000000   0.6848783600000000  0.0689433800000000  0.1707114900000000   0.1707114900000000  0.6848783600000000  0.0689433800000000   0.3151216400000000  0.0689433800000000  0.8292885100000000   0.3151216400000000  0.9310566200000000  0.1707114900000000   0.8292885100000000  0.3151216400000000  0.0689433800000000   0.9310566200000000  0.1707114900000000  0.3151216400000000   0.0689433800000000  0.8292885100000000  0.3151216400000000   0.0689433800000000  0.1707114900000000  0.6848783600000000   0.3887199300000000  0.3887199300000000  0.3887199300000000   0.6112800700000001  0.6112800700000001  0.3887199300000000   0.3887199300000000  0.6112800700000001  0.6112800700000001   0.6112800700000001  0.3887199300000000  0.6112800700000001   0.1112800700000000  0.1112800700000000  0.1112800700000000   0.8887199300000000  0.8887199300000000  0.1112800700000000   0.1112800700000000  0.8887199300000000  0.8887199300000000   0.8887199300000000  0.1112800700000000  0.8887199300000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2741151800000000  0.8840295600000000  0.7796885000000000   0.7796885000000000  0.2741151800000000  0.8840295600000000   0.8840295600000000  0.7796885000000000  0.2741151800000000   0.1159704400000000  0.2203115000000000  0.2741151800000000   0.7796885000000000  0.7258848200000000  0.1159704400000000   0.1159704400000000  0.7796885000000000  0.7258848200000000   0.2203115000000000  0.7258848200000000  0.8840295600000000   0.2203115000000000  0.2741151800000000  0.1159704400000000   0.8840295600000000  0.2203115000000000  0.7258848200000000   0.2741151800000000  0.1159704400000000  0.2203115000000000   0.7258848200000000  0.8840295600000000  0.2203115000000000   0.7258848200000000  0.1159704400000000  0.7796885000000000   0.2258848200000000  0.6159704400000000  0.7203115000000000   0.7203115000000000  0.2258848200000000  0.6159704400000000   0.6159704400000000  0.7203115000000000  0.2258848200000000   0.3840295600000000  0.2796885000000000  0.2258848200000000   0.7203115000000000  0.7741151800000000  0.3840295600000000   0.3840295600000000  0.7203115000000000  0.7741151800000000   0.2796885000000000  0.7741151800000000  0.6159704400000000   0.2796885000000000  0.2258848200000000  0.3840295600000000   0.6159704400000000  0.2796885000000000  0.7741151800000000   0.2258848200000000  0.3840295600000000  0.2796885000000000   0.7741151800000000  0.6159704400000000  0.2796885000000000   0.7741151800000000  0.3840295600000000  0.7203115000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     1     1 0.000 0.000 0.000