# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30440993-2ece-4030-ada2-993dfca50552/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 K2Hg3(GeSe4)2 / Aea2 (41) / materials id 17307](https://mdr.nims.go.jp/datasets/93754964-ff72-4ead-8ce2-b50345de52a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 = 403.382200     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 K Ge Se Hg   1.0    19.9704442499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0587416399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6518373900000007 K Ge Se Hg   8   8  32  12Direct   0.8816484300000000  0.7945526300000000  0.6796620000000000   0.1183515700000000  0.2054473700000000  0.6796620000000000   0.6183515700000000  0.2945526300000000  0.6796620000000000   0.3816484300000000  0.7054473700000000  0.6796620000000000   0.8816484300000000  0.2945526300000000  0.1796620000000000   0.1183515700000000  0.7054473700000000  0.1796620000000000   0.6183515700000000  0.7945526300000000  0.1796620000000000   0.3816484300000000  0.2054473700000000  0.1796620000000000   0.6330490400000000  0.7880704900000000  0.6857236700000000   0.3669509600000000  0.2119295100000000  0.6857236700000000   0.1330490400000000  0.7119295100000000  0.6857236700000000   0.8669509600000000  0.2880704900000000  0.6857236700000000   0.6330490400000000  0.2880704900000000  0.1857236700000000   0.3669509600000000  0.7119295100000000  0.1857236700000000   0.1330490400000000  0.2119295100000000  0.1857236700000000   0.8669509600000000  0.7880704900000000  0.1857236700000000   0.4656907200000000  0.2376486600000000  0.5309091300000000   0.5343092800000000  0.7623513399999999  0.5309091300000000   0.2295500100000000  0.7055710200000000  0.5349291700000001   0.7704499900000000  0.2944289800000000  0.5349291700000001   0.2704499900000000  0.2055710200000000  0.5349291700000001   0.7295500100000001  0.7944289800000000  0.5349291700000001   0.3679740600000000  0.9077233600000000  0.3393162400000000   0.6320259400000000  0.0922766400000000  0.3393162400000000   0.1320259400000000  0.9077233600000000  0.8393162400000000   0.8679740600000000  0.0922766400000000  0.8393162400000000   0.1189033800000000  0.0157454500000000  0.3351572700000000   0.8810966200000000  0.9842545500000000  0.3351572700000000   0.3810966200000000  0.0157454500000000  0.8351572700000001   0.6189033800000000  0.9842545500000000  0.8351572700000001   0.0343092800000000  0.7376486600000001  0.5309091300000000   0.9656907200000000  0.2623513400000000  0.5309091300000000   0.4656907200000000  0.7376486600000001  0.0309091300000000   0.5343092800000000  0.2623513400000000  0.0309091300000000   0.2295500100000000  0.2055710200000000  0.0349291700000000   0.7704499900000000  0.7944289800000000  0.0349291700000000   0.2704499900000000  0.7055710200000000  0.0349291700000000   0.7295500100000001  0.2944289800000000  0.0349291700000000   0.3679740600000000  0.4077233600000000  0.8393162400000000   0.6320259400000000  0.5922766400000000  0.8393162400000000   0.1320259400000000  0.4077233600000000  0.3393162400000000   0.8679740600000000  0.5922766400000000  0.3393162400000000   0.1189033800000000  0.5157454500000000  0.8351572700000001   0.8810966200000000  0.4842545500000000  0.8351572700000001   0.3810966200000000  0.5157454500000000  0.3351572700000000   0.6189033800000000  0.4842545500000000  0.3351572700000000   0.0343092800000000  0.2376486600000000  0.0309091300000000   0.9656907200000000  0.7623513399999999  0.0309091300000000   0.7419805900000001  0.0471370400000000  0.8800467000000000   0.2580194100000000  0.9528629600000000  0.8800467000000000   0.7580194099999999  0.0471370400000000  0.3800467000000000   0.2419805900000000  0.9528629600000000  0.3800467000000000   0.5000000000000000  0.0000000000000000  0.5330416200000000   0.0000000000000000  0.0000000000000000  0.0330416200000000   0.7419805900000001  0.5471370400000000  0.3800467000000000   0.2580194100000000  0.4528629600000000  0.3800467000000000   0.7580194099999999  0.5471370400000000  0.8800467000000000   0.2419805900000000  0.4528629600000000  0.8800467000000000   0.5000000000000000  0.5000000000000000  0.0330416200000000   0.0000000000000000  0.5000000000000000  0.5330416200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     2     2 0.000 0.000 0.000