# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd090865-d2ce-49d6-9885-4569ee5e419d/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 CuBi(PSe3)2 / P-31c (163) / materials id 569715](https://mdr.nims.go.jp/datasets/ea34a83b-a59d-4cc5-9859-9d3fff856d42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Cu Bi P Se   1.0     6.4975148400000000    0.0000000000000000    0.0000000000000000    -3.2487574200000000    5.6270129200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2367070299999998 Cu Bi P Se   2   2   4  12Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.8355962500000000   0.3333333300000000  0.6666666700000000  0.6644037500000000   0.6666666700000000  0.3333333300000000  0.1644037500000000   0.6666666700000000  0.3333333300000000  0.3355962500000000   0.7092380400000000  0.6806676400000000  0.1202281000000000   0.6806676400000000  0.7092380400000000  0.6202281000000001   0.7092380400000000  0.0285704000000000  0.3797719000000000   0.6806676400000000  0.9714296000000000  0.8797718999999999   0.3193323600000000  0.2907619600000000  0.3797719000000000   0.2907619600000000  0.3193323600000000  0.8797718999999999   0.0285704000000000  0.7092380400000000  0.8797718999999999   0.3193323600000000  0.0285704000000000  0.1202281000000000   0.2907619600000000  0.9714296000000000  0.6202281000000001   0.9714296000000000  0.2907619600000000  0.1202281000000000   0.0285704000000000  0.3193323600000000  0.6202281000000001   0.9714296000000000  0.6806676400000000  0.3797719000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3     1 0.000 0.000 0.000