# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a845221-8c6f-4073-a1b7-6c9f9b8c3b67/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 Hg2ClO / C2/c (15) / materials id 23395](https://mdr.nims.go.jp/datasets/b190b385-d7eb-4256-9003-b76604b50266)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</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 Hg   1.0    11.9722485100000000    0.0000000000000000    0.0330602800000000     0.0000000000000000    5.9812517700000001    0.0000000000000000    -2.5281223200000000    0.0000000000000000    9.1523863500000004 O Cl Hg   8   8  16Direct   0.5777615000000000  0.3271167900000000  0.9394509200000000   0.9222385000000000  0.8271167900000000  0.5605490799999999   0.9222385000000000  0.1728832100000000  0.0605490800000000   0.5777615000000000  0.6728832100000000  0.4394509200000000   0.0777615000000000  0.8271167900000000  0.9394509200000000   0.4222385000000000  0.3271167900000000  0.5605490799999999   0.4222385000000000  0.6728832100000000  0.0605490800000000   0.0777615000000000  0.1728832100000000  0.4394509200000000   0.6940331700000000  0.1991138000000000  0.6439886100000001   0.8059668300000000  0.6991138000000000  0.8560113900000000   0.8059668300000000  0.3008862000000000  0.3560113900000000   0.6940331700000000  0.8008862000000000  0.1439886100000000   0.1940331700000000  0.6991138000000000  0.6439886100000001   0.3059668300000000  0.1991138000000000  0.8560113900000000   0.3059668300000000  0.8008862000000000  0.3560113900000000   0.1940331700000000  0.3008862000000000  0.1439886100000000   0.9480358200000000  0.8030200800000000  0.1032218400000000   0.5519641800000000  0.3030200800000000  0.3967781600000000   0.5519641800000000  0.6969799200000000  0.8967781600000000   0.9480358200000000  0.1969799200000000  0.6032218400000000   0.0000000000000000  0.4061224200000000  0.2500000000000000   0.0000000000000000  0.5938775800000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.4480358200000000  0.3030200800000000  0.1032218400000000   0.0519641800000000  0.8030200800000000  0.3967781600000000   0.0519641800000000  0.1969799200000000  0.8967781600000000   0.4480358200000000  0.6969799200000000  0.6032218400000000   0.5000000000000000  0.9061224200000000  0.2500000000000000   0.5000000000000000  0.0938775800000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000vasp-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     3     2 0.000 0.000 0.000