# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3cad8b05-ebaa-44c7-9582-9646b5202a91/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 NdBr3 / Cmcm (63) / materials id 27975](https://mdr.nims.go.jp/datasets/a3b524f4-5278-45c2-80c0-0f68f1bdf106)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Br Nd   1.0     4.0656543699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1212603399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0576551900000002 Br Nd  12   4Direct   0.0000000000000000  0.3511047700000000  0.4348124900000000   0.5000000000000000  0.1488952300000000  0.5651875100000000   0.5000000000000000  0.4144371100000000  0.7500000000000000   0.0000000000000000  0.0855628900000000  0.2500000000000000   0.0000000000000000  0.3511047700000000  0.0651875100000000   0.5000000000000000  0.1488952300000000  0.9348124900000000   0.5000000000000000  0.8511047700000001  0.4348124900000000   0.0000000000000000  0.6488952299999999  0.5651875100000000   0.0000000000000000  0.9144371099999999  0.7500000000000000   0.5000000000000000  0.5855628900000001  0.2500000000000000   0.5000000000000000  0.8511047700000001  0.0651875100000000   0.0000000000000000  0.6488952299999999  0.9348124900000000   0.5000000000000000  0.2418993100000000  0.2500000000000000   0.0000000000000000  0.2581006900000000  0.7500000000000000   0.0000000000000000  0.7418993100000000  0.2500000000000000   0.5000000000000000  0.7581006900000000  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