# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8703bab-fbc4-4f51-a155-ff7cbc525b21/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 BiCl3 / Pnma (62) / materials id 22908](https://mdr.nims.go.jp/datasets/6b86b246-7b95-4076-bf0d-fd31de50ae07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl Bi   1.0     7.5191011300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6447075000000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2849491899999999 Cl Bi  12   4Direct   0.3269598200000000  0.9387574400000001  0.6440756000000001   0.6730401800000000  0.4387574400000000  0.3559244000000000   0.8269598200000000  0.9387574400000001  0.8559244000000000   0.1730401800000000  0.4387574400000000  0.1440756000000000   0.0462989200000000  0.2500000000000000  0.6347690100000001   0.9537010800000000  0.7500000000000000  0.3652309900000000   0.5462989200000000  0.2500000000000000  0.8652309900000000   0.4537010800000000  0.7500000000000000  0.1347690100000000   0.1730401800000000  0.0612425600000000  0.1440756000000000   0.8269598200000000  0.5612425599999999  0.8559244000000000   0.6730401800000000  0.0612425600000000  0.3559244000000000   0.3269598200000000  0.5612425599999999  0.6440756000000001   0.5797984300000000  0.7500000000000000  0.5089121400000001   0.4202015700000000  0.2500000000000000  0.4910878600000000   0.0797984300000000  0.7500000000000000  0.9910878600000000   0.9202015700000000  0.2500000000000000  0.0089121400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2     3 0.000 0.000 0.000