# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b74eb58-7f7e-43c1-aff2-1b89a6819c47/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 CsSbSe2 / P2_1/c (14) / materials id 2969](https://mdr.nims.go.jp/datasets/2cb1851f-4984-4ccd-be74-02b578b3e5db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 = 286.413400     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 Se Sb Cs   1.0     7.5627854000000001    0.0000000000000000   -0.0422366100000000     0.0000000000000000   10.0853514200000003    0.0000000000000000    -1.5780669199999999    0.0000000000000000    7.2817641000000002 Se Sb Cs   8   4   4Direct   0.6665438000000000  0.9263852400000000  0.2071981800000000   0.3334562000000000  0.4263852400000000  0.2928018200000000   0.3334562000000000  0.0736147600000000  0.7928018200000000   0.6665438000000000  0.5736147600000000  0.7071981800000000   0.1753648300000000  0.7497263199999999  0.0446739300000000   0.8246351700000000  0.2497263200000000  0.4553260700000000   0.8246351700000000  0.2502736800000000  0.9553260700000000   0.1753648300000000  0.7502736800000001  0.5446739300000000   0.4166852800000000  0.8292904800000001  0.8704199699999999   0.5833147200000000  0.1707095200000000  0.1295800300000000   0.5833147200000000  0.3292904800000000  0.6295800300000001   0.4166852800000000  0.6707095199999999  0.3704199700000000   0.1585218500000000  0.0589045200000000  0.2848018100000000   0.8414781500000000  0.5589045200000000  0.2151981900000000   0.8414781500000000  0.9410954800000000  0.7151981900000000   0.1585218500000000  0.4410954800000000  0.7848018100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2     3 0.000 0.000 0.000