# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/37c6cd50-58f9-4c5e-b2b4-0c2bdf38663b/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 CsYHgSe3 / Cmcm (63) / materials id 11123](https://mdr.nims.go.jp/datasets/ab8047da-c6a6-489f-8f96-5123c7ad4c9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 303.165200     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 = 303.165200     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 Y Cs Hg   1.0     4.2120023499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8361605500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9231829900000008 Se Y Cs Hg  12   4   4   4Direct   0.5000000000000000  0.4364454300000000  0.2500000000000000   0.0000000000000000  0.0635545700000000  0.7500000000000000   0.0000000000000000  0.3786317200000000  0.5404930999999999   0.0000000000000000  0.3786317200000000  0.9595069000000001   0.5000000000000000  0.1213682800000000  0.0404931000000000   0.5000000000000000  0.1213682800000000  0.4595069000000000   0.0000000000000000  0.9364454300000000  0.2500000000000000   0.5000000000000000  0.5635545700000000  0.7500000000000000   0.5000000000000000  0.8786317200000000  0.5404930999999999   0.5000000000000000  0.8786317200000000  0.9595069000000001   0.0000000000000000  0.6213682800000000  0.0404931000000000   0.0000000000000000  0.6213682800000000  0.4595069000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2534927000000000  0.2500000000000000   0.5000000000000000  0.2465073000000000  0.7500000000000000   0.5000000000000000  0.7534927000000000  0.2500000000000000   0.0000000000000000  0.7465073000000000  0.7500000000000000   0.5000000000000000  0.0441180800000000  0.2500000000000000   0.0000000000000000  0.4558819200000000  0.7500000000000000   0.0000000000000000  0.5441180799999998  0.2500000000000000   0.5000000000000000  0.9558819200000001  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     5     1     2 0.000 0.000 0.000