# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8f8a1f2-bfa6-45c9-9b92-8f0543703051/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 CrSbSe3 / Pnma (62) / materials id 15236](https://mdr.nims.go.jp/datasets/059f5423-346b-4c4f-942c-f62463733510)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 345.385300     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 = 345.385300     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 Cr Se Sb   1.0     8.2622701799999998    0.0000000000000000    0.0000000000000000    -0.0000000000000000    3.6043420400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0472000200000000 Cr Se Sb   4  12   4Direct   0.6077466800000000  0.7500000000000000  0.0377389400000000   0.3922533200000000  0.2500000000000000  0.9622610600000000   0.1077466800000000  0.7500000000000000  0.4622610600000000   0.8922533200000000  0.2500000000000000  0.5377389400000000   0.6856562300000000  0.7500000000000000  0.4915306300000000   0.3143437700000000  0.2500000000000000  0.5084693700000000   0.1856562300000000  0.7500000000000000  0.0084693700000000   0.8143437700000000  0.2500000000000000  0.9915306300000000   0.7351361199999999  0.2500000000000000  0.6949853699999999   0.2648638800000000  0.7500000000000000  0.3050146300000000   0.2351361200000000  0.2500000000000000  0.8050146300000001   0.7648638800000001  0.7500000000000000  0.1949853700000000   0.0275118800000000  0.7500000000000000  0.6202284000000000   0.9724881200000000  0.2500000000000000  0.3797716000000000   0.5275118800000000  0.7500000000000000  0.8797716000000000   0.4724881200000000  0.2500000000000000  0.1202284000000000   0.9914431900000000  0.2500000000000000  0.1518125200000000   0.0085568100000000  0.7500000000000000  0.8481874800000000   0.4914431900000000  0.2500000000000000  0.3481874800000000   0.5085568100000000  0.7500000000000000  0.6518125200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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