# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ce3ea71-ee9c-4bd0-aa69-2d8b2e830ff4/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 Cs2Hg3I8 / Cm (8) / materials id 540574](https://mdr.nims.go.jp/datasets/7916ca80-f16a-4424-a90d-7de13273be7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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 Hg I Cs   1.0     7.3203847700000004    0.0000000000000000   -0.0547443900000000     0.0000000000000000   21.8029877200000008    0.0000000000000000    -2.5256246199999999    0.0000000000000000    7.2220562499999996 Hg I Cs   6  16   4Direct   0.0121782700000000  0.0000000000000000  0.0098807000000000   0.3743834000000000  0.6935312800000000  0.9192422200000000   0.8743834000000000  0.8064687200000000  0.9192422200000000   0.5121782699999999  0.5000000000000000  0.0098807000000000   0.8743834000000000  0.1935312800000000  0.9192422200000000   0.3743834000000000  0.3064687200000000  0.9192422200000000   0.3667077500000000  0.0000000000000000  0.2802374100000000   0.4206370400000000  0.5000000000000000  0.6344842600000000   0.7898656100000000  0.6914069300000000  0.0590709100000000   0.2898656100000000  0.8085930700000000  0.0590709100000000   0.2256913100000000  0.6926045300000000  0.5408829500000000   0.7256913100000000  0.8073954700000000  0.5408829500000000   0.7720500700000000  0.9045129100000000  0.1019073700000000   0.2720500700000000  0.5954870900000000  0.1019073700000000   0.8667077500000000  0.5000000000000000  0.2802374100000000   0.9206370400000000  0.0000000000000000  0.6344842600000000   0.2898656100000000  0.1914069300000000  0.0590709100000000   0.7898656100000000  0.3085930700000000  0.0590709100000000   0.7256913100000000  0.1926045300000000  0.5408829500000000   0.2256913100000000  0.3073954700000000  0.5408829500000000   0.2720500700000000  0.4045129100000000  0.1019073700000000   0.7720500700000000  0.0954870900000000  0.1019073700000000   0.7310546499999999  0.6313515000000001  0.5487701600000000   0.2310546500000000  0.8686484999999999  0.5487701600000000   0.2310546500000000  0.1313515000000000  0.5487701600000000   0.7310546499999999  0.3686485000000000  0.5487701600000000vasp-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     3     1     3 0.000 0.000 0.000