# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70075ae4-76dc-4261-8e26-e2a662e99581/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 CuMo3Br7 / Pn-3 (201) / materials id 571184](https://mdr.nims.go.jp/datasets/c93490a9-78aa-4820-884a-0cdbbac097c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  56</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 = 479.242400     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 Cu Mo Br   1.0    13.3649837500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3649837500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3649837500000004 Cu Mo Br   8  24  56Direct   0.1928603700000000  0.1928603700000000  0.1928603700000000   0.8071396300000000  0.8071396300000000  0.1928603700000000   0.1928603700000000  0.8071396300000000  0.8071396300000000   0.6928603700000000  0.6928603700000000  0.3071396300000000   0.6928603700000000  0.3071396300000000  0.6928603700000000   0.3071396300000000  0.3071396300000000  0.3071396300000000   0.8071396300000000  0.1928603700000000  0.8071396300000000   0.3071396300000000  0.6928603700000000  0.6928603700000000   0.7747725300000000  0.2808195400000000  0.3828397600000000   0.3828397600000000  0.7747725300000000  0.2808195400000000   0.7191804600000000  0.6171602400000000  0.7747725300000000   0.8828397600000000  0.7252274700000000  0.7808195400000000   0.2191804600000000  0.8828397600000000  0.2747725300000000   0.7808195400000000  0.8828397600000000  0.7252274700000000   0.2808195400000000  0.3828397600000000  0.7747725300000000   0.6171602400000000  0.7747725300000000  0.7191804600000000   0.7191804600000000  0.3828397600000000  0.2252274700000000   0.7252274700000000  0.2191804600000000  0.1171602400000000   0.8828397600000000  0.2747725300000000  0.2191804600000000   0.2191804600000000  0.1171602400000000  0.7252274700000000   0.2252274700000000  0.7191804600000000  0.3828397600000000   0.7747725300000000  0.7191804600000000  0.6171602400000000   0.7808195400000000  0.1171602400000000  0.2747725300000000   0.2808195400000000  0.6171602400000000  0.2252274700000000   0.7252274700000000  0.7808195400000000  0.8828397600000000   0.2252274700000000  0.2808195400000000  0.6171602400000000   0.1171602400000000  0.7252274700000000  0.2191804600000000   0.6171602400000000  0.2252274700000000  0.2808195400000000   0.2747725300000000  0.2191804600000000  0.8828397600000000   0.1171602400000000  0.2747725300000000  0.7808195400000000   0.3828397600000000  0.2252274700000000  0.7191804600000000   0.2747725300000000  0.7808195400000000  0.1171602400000000   0.1127277700000000  0.1127277700000000  0.8872722300000000   0.5645530500000000  0.6747174200000000  0.8755366800000000   0.4315874900000000  0.1846345200000000  0.3284796200000000   0.5684125099999999  0.1846345200000000  0.6715203800000000   0.8284796200000000  0.9315874900000000  0.3153654800000000   0.1244633200000000  0.5645530500000000  0.3252825800000000   0.6127277700000000  0.3872722300000000  0.3872722300000000   0.1715203800000000  0.0684125100000000  0.3153654800000000   0.8872722300000000  0.8872722300000000  0.8872722300000000   0.3872722300000000  0.6127277700000000  0.3872722300000000   0.6244633200000000  0.9354469500000000  0.8252825800000000   0.1244633200000000  0.4354469500000000  0.6747174200000000   0.0645530500000000  0.8252825800000000  0.3755366800000000   0.0684125100000000  0.6846345200000000  0.8284796200000000   0.6715203800000000  0.4315874900000000  0.8153654800000000   0.3284796200000000  0.4315874900000000  0.1846345200000000   0.5645530500000000  0.3252825800000000  0.1244633200000000   0.8755366800000000  0.4354469500000000  0.3252825800000000   0.1846345200000000  0.3284796200000000  0.4315874900000000   0.6127277700000000  0.6127277700000000  0.6127277700000000   0.8284796200000000  0.0684125100000000  0.6846345200000000   0.1715203800000000  0.9315874900000000  0.6846345200000000   0.6244633200000000  0.0645530500000000  0.1747174200000000   0.3153654800000000  0.8284796200000000  0.9315874900000000   0.1127277700000000  0.8872722300000000  0.1127277700000000   0.9354469500000000  0.1747174200000000  0.3755366800000000   0.3872722300000000  0.3872722300000000  0.6127277700000000   0.8252825800000000  0.6244633200000000  0.9354469500000000   0.6846345200000000  0.8284796200000000  0.0684125100000000   0.1846345200000000  0.6715203800000000  0.5684125099999999   0.1747174200000000  0.6244633200000000  0.0645530500000000   0.6846345200000000  0.1715203800000000  0.9315874900000000   0.8872722300000000  0.1127277700000000  0.1127277700000000   0.8252825800000000  0.3755366800000000  0.0645530500000000   0.6747174200000000  0.8755366800000000  0.5645530500000000   0.1747174200000000  0.3755366800000000  0.9354469500000000   0.3252825800000000  0.8755366800000000  0.4354469500000000   0.0645530500000000  0.1747174200000000  0.6244633200000000   0.3755366800000000  0.9354469500000000  0.1747174200000000   0.9315874900000000  0.6846345200000000  0.1715203800000000   0.0684125100000000  0.3153654800000000  0.1715203800000000   0.8153654800000000  0.6715203800000000  0.4315874900000000   0.3755366800000000  0.0645530500000000  0.8252825800000000   0.4354469500000000  0.6747174200000000  0.1244633200000000   0.3252825800000000  0.1244633200000000  0.5645530500000000   0.6715203800000000  0.5684125099999999  0.1846345200000000   0.3153654800000000  0.1715203800000000  0.0684125100000000   0.9315874900000000  0.3153654800000000  0.8284796200000000   0.5684125099999999  0.8153654800000000  0.3284796200000000   0.4354469500000000  0.3252825800000000  0.8755366800000000   0.8755366800000000  0.5645530500000000  0.6747174200000000   0.9354469500000000  0.8252825800000000  0.6244633200000000   0.6747174200000000  0.1244633200000000  0.4354469500000000   0.3284796200000000  0.5684125099999999  0.8153654800000000   0.8153654800000000  0.3284796200000000  0.5684125099999999   0.4315874900000000  0.8153654800000000  0.6715203800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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