# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5648f2a9-b417-43be-b671-25e090837b14/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 CsPrHgSe3 / Cmcm (63) / materials id 7211](https://mdr.nims.go.jp/datasets/282c1794-9818-4aaf-b29a-0331ffc94dc2)

## 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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Cs Pr Hg   1.0     4.3356149200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7919141700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2182134599999994 Se Cs Pr Hg  12   4   4   4Direct   0.0000000000000000  0.9341164100000000  0.7500000000000000   0.5000000000000000  0.5658835900000000  0.2500000000000000   0.5000000000000000  0.8748783600000000  0.0499568300000000   0.5000000000000000  0.8748783600000000  0.4500431700000000   0.0000000000000000  0.6251216399999999  0.5499568300000000   0.0000000000000000  0.6251216399999999  0.9500431700000000   0.5000000000000000  0.4341164100000000  0.7500000000000000   0.0000000000000000  0.0658835900000000  0.2500000000000000   0.0000000000000000  0.3748783600000000  0.0499568300000000   0.0000000000000000  0.3748783600000000  0.4500431700000000   0.5000000000000000  0.1251216400000000  0.5499568300000000   0.5000000000000000  0.1251216400000000  0.9500431700000000   0.0000000000000000  0.7460176500000000  0.2500000000000000   0.5000000000000000  0.7539823500000000  0.7500000000000000   0.5000000000000000  0.2460176500000000  0.2500000000000000   0.0000000000000000  0.2539823500000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5404725699999999  0.7500000000000000   0.5000000000000000  0.9595274300000000  0.2500000000000000   0.5000000000000000  0.0404725700000000  0.7500000000000000   0.0000000000000000  0.4595274300000000  0.2500000000000000vasp-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