# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d76c8f65-8747-4ea3-b1c4-9b243c91ae7a/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 CsTeSe3 / P2_1/c (14) / materials id 9462](https://mdr.nims.go.jp/datasets/bb577d08-37f6-4d25-973d-a3b82a124564)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 Se Te Cs   1.0     7.4506396400000003    0.0000000000000000    0.0934165500000000     0.0000000000000000    6.6636876799999998    0.0000000000000000    -1.2540500600000000    0.0000000000000000   13.0246937500000008 Se Te Cs  12   4   4Direct   0.3516833000000000  0.4991867000000000  0.2082380600000000   0.6483167000000001  0.9991867000000000  0.2917619400000000   0.6483167000000001  0.5008133000000000  0.7917619400000000   0.3516833000000000  0.0008133000000000  0.7082380600000000   0.5373835100000000  0.8037836200000000  0.4279464600000000   0.4626164900000000  0.3037836200000000  0.0720535400000000   0.4626164900000000  0.1962163800000000  0.5720535400000000   0.5373835100000000  0.6962163800000001  0.9279464600000000   0.1175105500000000  0.9018253800000000  0.9662386000000001   0.8824894500000000  0.4018253800000000  0.5337614000000002   0.8824894500000000  0.0981746200000000  0.0337614000000000   0.1175105500000000  0.5981746200000000  0.4662386000000000   0.6209586600000000  0.4301279500000000  0.3765598400000000   0.3790413400000000  0.9301279500000000  0.1234401600000000   0.3790413400000000  0.5698720500000001  0.6234401600000000   0.6209586600000000  0.0698720500000000  0.8765598400000000   0.8637899400000000  0.6117087000000000  0.1440295200000000   0.1362100600000000  0.1117087000000000  0.3559704800000000   0.1362100600000000  0.3882913000000000  0.8559704800000000   0.8637899400000000  0.8882913000000000  0.6440295200000000vasp-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