# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b42be08d-2092-4055-8766-d922a66c8399/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(GeS4)2 / Aea2 (41) / materials id 17792](https://mdr.nims.go.jp/datasets/88c48f42-11cd-4e76-9853-60dd578a4120)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <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>  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 S K Ge Hg   1.0    19.2511879899999983    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6447979000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3442304099999998 S K Ge Hg  32   8   8  12Direct   0.6319673699999999  0.0986480700000000  0.3126945800000000   0.3680326300000000  0.9013519300000000  0.3126945800000000   0.8680326300000000  0.0986480700000000  0.8126945800000001   0.1319673700000000  0.9013519300000000  0.8126945800000001   0.8761001900000001  0.9829113200000000  0.3053929600000000   0.1238998100000000  0.0170886800000000  0.3053929600000000   0.6238998099999999  0.9829113200000000  0.8053929600000000   0.3761001900000000  0.0170886800000000  0.8053929600000000   0.9621160900000000  0.2678858400000000  0.5123570100000000   0.0378839100000000  0.7321141600000001  0.5123570100000000   0.5378839100000000  0.7678858399999999  0.5123570100000000   0.4621160900000000  0.2321141600000000  0.5123570100000000   0.7709533700000000  0.2922446100000000  0.5148077300000000   0.2290466300000000  0.7077553900000000  0.5148077300000000   0.2709533700000000  0.2077553900000000  0.5148077300000000   0.7290466300000000  0.7922446100000000  0.5148077300000000   0.6319673699999999  0.5986480700000000  0.8126945800000001   0.3680326300000000  0.4013519300000000  0.8126945800000001   0.8680326300000000  0.5986480700000000  0.3126945800000000   0.1319673700000000  0.4013519300000000  0.3126945800000000   0.8761001900000001  0.4829113200000000  0.8053929600000000   0.1238998100000000  0.5170886800000001  0.8053929600000000   0.6238998099999999  0.4829113200000000  0.3053929600000000   0.3761001900000000  0.5170886800000001  0.3053929600000000   0.9621160900000000  0.7678858399999999  0.0123570100000000   0.0378839100000000  0.2321141600000000  0.0123570100000000   0.5378839100000000  0.2678858400000000  0.0123570100000000   0.4621160900000000  0.7321141600000001  0.0123570100000000   0.7709533700000000  0.7922446100000000  0.0148077300000000   0.2290466300000000  0.2077553900000000  0.0148077300000000   0.2709533700000000  0.7077553900000000  0.0148077300000000   0.7290466300000000  0.2922446100000000  0.0148077300000000   0.8838861800000000  0.7990027399999999  0.6525330499999999   0.1161138200000000  0.2009972600000000  0.6525330499999999   0.6161138200000000  0.2990027400000000  0.6525330499999999   0.3838861800000000  0.7009972600000001  0.6525330499999999   0.8838861800000000  0.2990027400000000  0.1525330500000000   0.1161138200000000  0.7009972600000001  0.1525330500000000   0.6161138200000000  0.7990027399999999  0.1525330500000000   0.3838861800000000  0.2009972600000000  0.1525330500000000   0.8649286500000000  0.2895036700000000  0.6608068000000000   0.1350713500000000  0.7104963300000000  0.6608068000000000   0.6350713500000000  0.7895036700000000  0.6608068000000000   0.3649286500000000  0.2104963300000000  0.6608068000000000   0.8649286500000000  0.7895036700000000  0.1608068000000000   0.1350713500000000  0.2104963300000000  0.1608068000000000   0.6350713500000000  0.2895036700000000  0.1608068000000000   0.3649286500000000  0.7104963300000000  0.1608068000000000   0.7549823900000000  0.0446524400000000  0.3508739100000000   0.2450176100000000  0.9553475600000000  0.3508739100000000   0.7450176100000000  0.0446524400000000  0.8508739100000000   0.2549823900000000  0.9553475600000000  0.8508739100000000   0.0000000000000000  0.0000000000000000  0.0143678500000000   0.5000000000000000  0.0000000000000000  0.5143678500000000   0.7549823900000000  0.5446524400000000  0.8508739100000000   0.2450176100000000  0.4553475600000000  0.8508739100000000   0.7450176100000000  0.5446524400000000  0.3508739100000000   0.2549823900000000  0.4553475600000000  0.3508739100000000   0.0000000000000000  0.5000000000000000  0.5143678500000000   0.5000000000000000  0.5000000000000000  0.0143678500000000vasp-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