# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/efeff6cf-ef8e-4c05-8457-6c1451645b8d/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 Hg3AsClO4 / P2_13 (198) / materials id 23644](https://mdr.nims.go.jp/datasets/8bac8e17-9f7c-40ca-aa59-ac90a499e1d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  12</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 = 520.000000     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/POSCAR-unitcell O Cl As Hg   1.0     8.4539380099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4539380099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4539380099999999 O Cl As Hg  16   4   4  12Direct   0.3981862200000000  0.9003066600000000  0.3711080600000000   0.8981862200000000  0.5996933400000000  0.6288919399999999   0.6018137800000001  0.4003066600000000  0.1288919400000000   0.5996933400000000  0.6288919399999999  0.8981862200000000   0.1288919400000000  0.6018137800000001  0.4003066600000000   0.6288919399999999  0.8981862200000000  0.5996933400000000   0.9003066600000000  0.3711080600000000  0.3981862200000000   0.3711080600000000  0.3981862200000000  0.9003066600000000   0.4003066600000000  0.1288919400000000  0.6018137800000001   0.1018137800000000  0.0996933400000000  0.8711080600000000   0.8711080600000000  0.1018137800000000  0.0996933400000000   0.1364773600000000  0.3635226400000000  0.6364773600000000   0.3635226400000000  0.6364773600000000  0.1364773600000000   0.6364773600000000  0.1364773600000000  0.3635226400000000   0.8635226400000000  0.8635226400000000  0.8635226400000000   0.0996933400000000  0.8711080600000000  0.1018137800000000   0.2296742500000000  0.2296742500000000  0.2296742500000000   0.2703257500000000  0.7703257500000000  0.7296742500000000   0.7296742500000000  0.2703257500000000  0.7703257500000000   0.7703257500000000  0.7296742500000000  0.2703257500000000   0.0216812400000000  0.4783187600000000  0.5216812399999999   0.5216812399999999  0.0216812400000000  0.4783187600000000   0.9783187600000000  0.9783187600000000  0.9783187600000000   0.4783187600000000  0.5216812399999999  0.0216812400000000   0.5509061500000000  0.8993632400000000  0.8524856300000000   0.6006367600000000  0.1475143700000000  0.0509061500000000   0.8993632400000000  0.8524856300000000  0.5509061500000000   0.1475143700000000  0.0509061500000000  0.6006367600000000   0.1006367600000000  0.3524856300000000  0.9490938500000000   0.0509061500000000  0.6006367600000000  0.1475143700000000   0.3524856300000000  0.9490938500000000  0.1006367600000000   0.9490938500000000  0.1006367600000000  0.3524856300000000   0.8524856300000000  0.5509061500000000  0.8993632400000000   0.6475143700000000  0.4490938500000000  0.3993632400000000   0.4490938500000000  0.3993632400000000  0.6475143700000000   0.3993632400000000  0.6475143700000000  0.4490938500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000