# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32bb1417-b1be-4404-808a-70c6e4c7d630/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 In4GeS4 / Pa-3 (205) / materials id 556528](https://mdr.nims.go.jp/datasets/c126460a-9bcf-45c1-aaea-55067113c14d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 In Ge S   1.0    12.1619291100000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1619291100000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1619291100000009 In Ge S  32   8  32Direct   0.2739408900000000  0.4660137700000000  0.5613963300000000   0.7243509100000001  0.7756490900000000  0.2243509100000000   0.9660137700000000  0.5613963300000000  0.2260591100000000   0.4386036700000000  0.7739408900000000  0.0339862300000000   0.2756490900000000  0.2756490900000000  0.2756490900000000   0.0339862300000000  0.0613963300000000  0.2739408900000000   0.9660137700000000  0.9386036700000000  0.7260591100000000   0.2243509100000000  0.7243509100000001  0.7756490900000000   0.5613963300000000  0.2739408900000000  0.4660137700000000   0.2260591100000000  0.5339862300000000  0.0613963300000000   0.5613963300000000  0.2260591100000000  0.9660137700000000   0.7260591100000000  0.9660137700000000  0.9386036700000000   0.5339862300000000  0.0613963300000000  0.2260591100000000   0.2260591100000000  0.9660137700000000  0.5613963300000000   0.0613963300000000  0.2260591100000000  0.5339862300000000   0.4660137700000000  0.5613963300000000  0.2739408900000000   0.2739408900000000  0.0339862300000000  0.0613963300000000   0.9386036700000000  0.7260591100000000  0.9660137700000000   0.4660137700000000  0.9386036700000000  0.7739408900000000   0.9386036700000000  0.7739408900000000  0.4660137700000000   0.7243509100000001  0.7243509100000001  0.7243509100000001   0.7756490900000000  0.2243509100000000  0.7243509100000001   0.7739408900000000  0.0339862300000000  0.4386036700000000   0.7756490900000000  0.2756490900000000  0.2243509100000000   0.2756490900000000  0.2243509100000000  0.7756490900000000   0.5339862300000000  0.4386036700000000  0.7260591100000000   0.0339862300000000  0.4386036700000000  0.7739408900000000   0.4386036700000000  0.7260591100000000  0.5339862300000000   0.2243509100000000  0.7756490900000000  0.2756490900000000   0.7260591100000000  0.5339862300000000  0.4386036700000000   0.7739408900000000  0.4660137700000000  0.9386036700000000   0.0613963300000000  0.2739408900000000  0.0339862300000000   0.6002585400000000  0.6002585400000000  0.6002585400000000   0.3997414600000000  0.3997414600000000  0.3997414600000000   0.8997414600000000  0.1002585400000000  0.6002585400000000   0.1002585400000000  0.6002585400000000  0.8997414600000000   0.8997414600000000  0.3997414600000000  0.1002585400000000   0.6002585400000000  0.8997414600000000  0.1002585400000000   0.3997414600000000  0.1002585400000000  0.8997414600000000   0.1002585400000000  0.8997414600000000  0.3997414600000000   0.8273235700000000  0.4267251700000000  0.7422617700000000   0.2422617700000000  0.8273235700000000  0.0732748300000000   0.2422617700000000  0.6726764300000000  0.5732748300000000   0.9267251700000000  0.7577382300000000  0.1726764300000000   0.9257319600000000  0.5742680400000000  0.4257319600000000   0.5732748300000000  0.2577382300000000  0.1726764300000000   0.0732748300000000  0.2422617700000000  0.8273235700000000   0.0732748300000000  0.2577382300000000  0.3273235700000000   0.3273235700000000  0.0732748300000000  0.2577382300000000   0.5742680400000000  0.0742680400000000  0.4257319600000000   0.7577382300000000  0.3273235700000000  0.4267251700000000   0.6726764300000000  0.5732748300000000  0.2422617700000000   0.8273235700000000  0.0732748300000000  0.2422617700000000   0.4267251700000000  0.7577382300000000  0.3273235700000000   0.7577382300000000  0.1726764300000000  0.9267251700000000   0.0742680400000000  0.4257319600000000  0.5742680400000000   0.3273235700000000  0.4267251700000000  0.7577382300000000   0.7422617700000000  0.8273235700000000  0.4267251700000000   0.2577382300000000  0.3273235700000000  0.0732748300000000   0.4267251700000000  0.7422617700000000  0.8273235700000000   0.4257319600000000  0.5742680400000000  0.0742680400000000   0.9257319600000000  0.9257319600000000  0.9257319600000000   0.1726764300000000  0.5732748300000000  0.2577382300000000   0.6726764300000000  0.9267251700000000  0.7422617700000000   0.1726764300000000  0.9267251700000000  0.7577382300000000   0.9267251700000000  0.7422617700000000  0.6726764300000000   0.5732748300000000  0.2422617700000000  0.6726764300000000   0.2577382300000000  0.1726764300000000  0.5732748300000000   0.7422617700000000  0.6726764300000000  0.9267251700000000   0.4257319600000000  0.9257319600000000  0.5742680400000000   0.0742680400000000  0.0742680400000000  0.0742680400000000   0.5742680400000000  0.4257319600000000  0.9257319600000000vasp-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     2     2     2 0.000 0.000 0.000