# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dbd2c1cd-46a0-4685-a450-d25f68fb7ec3/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 CdBiSe2Br / Pnma (62) / materials id 570590](https://mdr.nims.go.jp/datasets/7265945f-4464-40aa-af2b-cf22e5cf9e9c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</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 = 356.636800     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 = 356.636800     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 Cd Bi Se Br   1.0     9.8760469499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1075903499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0644662399999998 Cd Bi Se Br   4   4   8   4Direct   0.5069244600000000  0.7500000000000000  0.7379530200000000   0.0069244600000000  0.7500000000000000  0.7620469800000000   0.4930755400000000  0.2500000000000000  0.2620469800000000   0.9930755400000000  0.2500000000000000  0.2379530200000000   0.3041849100000000  0.7500000000000000  0.0234662500000000   0.1958150900000000  0.2500000000000000  0.5234662500000000   0.8041849100000000  0.7500000000000000  0.4765337500000000   0.6958150900000000  0.2500000000000000  0.9765337500000000   0.7495612000000000  0.2500000000000000  0.3314291200000000   0.2495612000000000  0.2500000000000000  0.1685708800000000   0.2504388000000000  0.7500000000000000  0.6685708800000000   0.0551034800000000  0.7500000000000000  0.3867540800000000   0.7504388000000000  0.7500000000000000  0.8314291200000000   0.4448965200000000  0.2500000000000000  0.8867540800000000   0.9448965200000000  0.2500000000000000  0.6132459200000000   0.5551034800000000  0.7500000000000000  0.1132459200000000   0.5760477300000000  0.2500000000000000  0.6028604799999999   0.4239522700000000  0.7500000000000000  0.3971395200000000   0.9239522700000000  0.7500000000000000  0.1028604800000000   0.0760477300000000  0.2500000000000000  0.8971395200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     5     1 0.000 0.000 0.000