# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8da9eb0f-0ecc-49b9-95fb-86586c5754b2/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 Cs2SnTe4 / Pnma (62) / materials id 28877](https://mdr.nims.go.jp/datasets/50efaedf-e44f-4871-9d78-c0d118cf764d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 = 313.407900     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 = 313.407900     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 Sn Te Cs   1.0    12.4325800999999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8038192500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6049910599999997 Sn Te Cs   4  16   8Direct   0.0629584100000000  0.2500000000000000  0.5010565400000000   0.9370415900000000  0.7500000000000000  0.4989434600000000   0.5629584100000000  0.2500000000000000  0.9989434600000000   0.4370415900000000  0.7500000000000000  0.0010565400000000   0.8718078600000000  0.7500000000000000  0.1489009300000000   0.6281921400000000  0.2500000000000000  0.6489009299999999   0.1281921400000000  0.2500000000000000  0.8510990700000001   0.3718078600000000  0.7500000000000000  0.3510990700000000   0.2721885900000000  0.7500000000000000  0.7456627400000000   0.7721885900000001  0.7500000000000000  0.7543372600000000   0.2278114100000000  0.2500000000000000  0.2456627400000000   0.7278114099999999  0.2500000000000000  0.2543372600000000   0.5756984600000000  0.5691944799999999  0.9062255500000000   0.9243015400000000  0.4308055200000000  0.4062255500000000   0.4243015400000000  0.0691944800000000  0.0937744500000000   0.0756984600000000  0.9308055200000001  0.5937744500000000   0.4243015400000000  0.4308055200000000  0.0937744500000000   0.0756984600000000  0.5691944799999999  0.5937744500000000   0.5756984600000000  0.9308055200000001  0.9062255500000000   0.9243015400000000  0.0691944800000000  0.4062255500000000   0.8565774400000000  0.0571095100000000  0.8952129400000000   0.6434225600000000  0.9428904900000000  0.3952129400000000   0.1434225600000000  0.5571095100000000  0.1047870600000000   0.3565774400000000  0.4428904900000000  0.6047870600000000   0.1434225600000000  0.9428904900000000  0.1047870600000000   0.3565774400000000  0.0571095100000000  0.6047870600000000   0.8565774400000000  0.4428904900000000  0.8952129400000000   0.6434225600000000  0.5571095100000000  0.3952129400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     2     3 0.000 0.000 0.000