# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd28a387-85df-45ef-b30c-ae4c9ebdcccd/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 Ag4HgGe2S7 / Cc (9) / materials id 542199](https://mdr.nims.go.jp/datasets/183f64ce-de7d-4a4f-8efd-f9f1c1208c07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Ag Hg Ge S   1.0    17.4645827199999992    0.0000000000000000    0.0839240600000000     0.0000000000000000    6.7186916500000002    0.0000000000000000    -0.5137496900000000    0.0000000000000000   10.3598133400000005 Ag Hg Ge S  16   4   8  28Direct   0.4972574100000000  0.6707948400000000  0.9989924500000000   0.4972574100000000  0.3292051600000000  0.4989924500000000   0.0612009900000000  0.3159736800000000  0.3860821200000000   0.0612009900000000  0.6840263200000001  0.8860821200000000   0.2114032500000000  0.2820567500000000  0.0926126700000000   0.2114032500000000  0.7179432500000000  0.5926126700000001   0.2762127600000000  0.1065072600000000  0.4569171200000000   0.2762127600000000  0.8934927400000000  0.9569171200000000   0.9972574100000000  0.1707948400000000  0.9989924500000000   0.9972574100000000  0.8292051600000000  0.4989924500000000   0.5612009900000000  0.8159736800000000  0.3860821200000000   0.5612009900000000  0.1840263200000000  0.8860821200000000   0.7114032500000000  0.7820567500000000  0.0926126700000000   0.7114032500000000  0.2179432500000000  0.5926126700000001   0.7762127599999999  0.6065072600000000  0.4569171200000000   0.7762127599999999  0.3934927400000000  0.9569171200000000   0.3459970500000000  0.6665102000000001  0.2706288400000000   0.3459970500000000  0.3334898000000000  0.7706288400000000   0.8459970500000000  0.1665102000000000  0.2706288400000000   0.8459970500000000  0.8334897999999999  0.7706288400000000   0.4268098600000000  0.1691997100000000  0.1740558700000000   0.4268098600000000  0.8308002900000000  0.6740558700000000   0.1371810600000000  0.8229428900000000  0.2445015300000000   0.1371810600000000  0.1770571100000000  0.7445015300000000   0.9268098600000000  0.6691997100000000  0.1740558700000000   0.9268098600000000  0.3308002900000000  0.6740558700000000   0.6371810600000001  0.3229428900000000  0.2445015300000000   0.6371810600000001  0.6770571100000000  0.7445015300000000   0.0310449500000000  0.1657983500000000  0.5985150100000001   0.0310449500000000  0.8342016500000000  0.0985150100000000   0.1689526700000000  0.1311664800000000  0.2913144000000000   0.1689526700000000  0.8688335200000000  0.7913144000000000   0.2265132000000000  0.6669607700000000  0.1318629000000000   0.2265132000000000  0.3330392300000000  0.6318629000000000   0.3396589000000000  0.2115837200000000  0.0144899300000000   0.3396589000000000  0.7884162800000000  0.5144899300000000   0.3836519300000000  0.3140408300000000  0.3496839600000000   0.3836519300000000  0.6859591700000001  0.8496839600000000   0.4630494700000000  0.1459414200000000  0.7054142200000000   0.4630494700000000  0.8540585800000000  0.2054142200000000   0.1111665700000000  0.6612425399999999  0.4203289600000000   0.1111665700000000  0.3387574600000000  0.9203289600000000   0.5310449500000001  0.6657983500000000  0.5985150100000001   0.5310449500000001  0.3342016500000000  0.0985150100000000   0.6689526700000000  0.6311664800000000  0.2913144000000000   0.6689526700000000  0.3688335200000000  0.7913144000000000   0.7265132000000001  0.1669607700000000  0.1318629000000000   0.7265132000000001  0.8330392300000000  0.6318629000000000   0.8396589000000000  0.7115837199999999  0.0144899300000000   0.8396589000000000  0.2884162800000000  0.5144899300000000   0.8836519300000000  0.8140408299999999  0.3496839600000000   0.8836519300000000  0.1859591700000000  0.8496839600000000   0.9630494700000000  0.6459414200000000  0.7054142200000000   0.9630494700000000  0.3540585800000000  0.2054142200000000   0.6111665700000000  0.1612425400000000  0.4203289600000000   0.6111665700000000  0.8387574600000001  0.9203289600000000vasp-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     3     2 0.000 0.000 0.000