# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db838696-9783-48ed-ad9d-74bb7a39a730/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 Cs3Sb2I9 / P6_3/mmc (194) / materials id 23029](https://mdr.nims.go.jp/datasets/ff37274a-75aa-4fbd-8e2f-a7a3698652e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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 Sb I Cs   1.0     8.2653198299999993    0.0000000000000000    0.0000000000000000    -4.1326599100000001    7.1579769400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9112270000000002 Sb I Cs   4  18   6Direct   0.6666666700000000  0.3333333300000000  0.8431477600000000   0.6666666700000000  0.3333333300000000  0.6568522400000000   0.3333333300000000  0.6666666700000000  0.1568522400000000   0.3333333300000000  0.6666666700000000  0.3431477600000000   0.1636655800000000  0.8363344200000000  0.0817202000000000   0.8363344200000000  0.6726688599999999  0.9182798000000000   0.8363344200000000  0.1636655800000000  0.9182798000000000   0.8363344200000000  0.6726688599999999  0.5817202000000000   0.3273311400000000  0.1636655800000000  0.9182798000000000   0.6726688599999999  0.8363344200000000  0.4182798000000000   0.1636655800000000  0.3273311400000000  0.4182798000000000   0.1636655800000000  0.8363344200000000  0.4182798000000000   0.5059035200000002  0.0118070500000000  0.2500000000000000   0.4940964800000000  0.5059035200000002  0.7500000000000000   0.0118070500000000  0.5059035200000002  0.7500000000000000   0.9881929500000000  0.4940964800000000  0.2500000000000000   0.5059035200000002  0.4940964800000000  0.2500000000000000   0.4940964800000000  0.9881929500000000  0.7500000000000000   0.3273311400000000  0.1636655800000000  0.5817202000000000   0.8363344200000000  0.1636655800000000  0.5817202000000000   0.1636655800000000  0.3273311400000000  0.0817202000000000   0.6726688599999999  0.8363344200000000  0.0817202000000000   0.6666666700000000  0.3333333300000000  0.0737889800000000   0.3333333300000000  0.6666666700000000  0.5737889800000000   0.3333333300000000  0.6666666700000000  0.9262110200000000   0.6666666700000000  0.3333333300000000  0.4262110200000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-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     3     1 0.000 0.000 0.000