# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d2202c3-3a1e-4802-8296-2d46111ccec5/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 YbBr2 / Pbcn (60) / materials id 571232](https://mdr.nims.go.jp/datasets/08e41a16-cd62-4fd4-ac7d-57b117c258ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  96</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 = 281.170500     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 = 281.170500     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 Yb Br   1.0     6.4892905900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9398449800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1108390799999999 Yb Br   4   8Direct   0.0000000000000000  0.6463653800000000  0.2500000000000000   0.5000000000000000  0.1463653800000000  0.2500000000000000   0.5000000000000000  0.8536346200000000  0.7500000000000000   0.0000000000000000  0.3536346200000000  0.7500000000000000   0.7574486400000000  0.6096463800000000  0.9217849900000000   0.2574486400000000  0.8903536200000000  0.0782150100000000   0.7425513600000000  0.1096463800000000  0.9217849900000000   0.2425513600000000  0.6096463800000000  0.5782150100000000   0.2425513600000000  0.3903536200000000  0.0782150100000000   0.7574486400000000  0.3903536200000000  0.4217849900000000   0.7425513600000000  0.8903536200000000  0.4217849900000000   0.2574486400000000  0.1096463800000000  0.5782150100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     2     3 0.000 0.000 0.000