# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fbaec92e-01be-4dad-94bb-32bb4678106a/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 SmBr3 / Cmcm (63) / materials id 27976](https://mdr.nims.go.jp/datasets/84b4ad82-9eb5-40e2-abdd-b9b229589edd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Br Sm   1.0     3.9920947099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2072095100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9995009400000008 Br Sm  12   4Direct   0.0000000000000000  0.3496705300000000  0.4341104500000000   0.5000000000000000  0.1503294700000000  0.5658895500000001   0.5000000000000000  0.4124778600000000  0.7500000000000000   0.0000000000000000  0.0875221400000000  0.2500000000000000   0.0000000000000000  0.3496705300000000  0.0658895500000000   0.5000000000000000  0.1503294700000000  0.9341104500000000   0.5000000000000000  0.8496705300000000  0.4341104500000000   0.0000000000000000  0.6503294700000000  0.5658895500000001   0.0000000000000000  0.9124778600000000  0.7500000000000000   0.5000000000000000  0.5875221400000000  0.2500000000000000   0.5000000000000000  0.8496705300000000  0.0658895500000000   0.0000000000000000  0.6503294700000000  0.9341104500000000   0.5000000000000000  0.2414744300000000  0.2500000000000000   0.0000000000000000  0.2585255700000000  0.7500000000000000   0.0000000000000000  0.7414744300000000  0.2500000000000000   0.5000000000000000  0.7585255700000000  0.7500000000000000vasp-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     5     1     2 0.000 0.000 0.000