# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/078f62ad-20e6-4f4a-892b-41a851b345bd/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 Cd2H2SO6 / C2/c (15) / materials id 634113](https://mdr.nims.go.jp/datasets/9deb5e4b-1bf5-424d-aab4-55e2f5371f05)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Cd H S O   1.0    11.7318678900000002    0.0000000000000000   -0.0469145300000000     0.0000000000000000    7.7099852000000002    0.0000000000000000    -2.9809989400000001    0.0000000000000000    5.7388243499999998 Cd H S O   8   8   4  24Direct   0.2433624000000000  0.0969993600000000  0.6808207399999999   0.7566376000000000  0.0969993600000000  0.8191792600000000   0.7566376000000000  0.9030006400000000  0.3191792600000000   0.2433624000000000  0.9030006400000000  0.1808207400000000   0.7433624000000000  0.5969993600000000  0.6808207399999999   0.2566376000000000  0.5969993600000000  0.8191792600000000   0.2566376000000000  0.4030006400000000  0.3191792600000000   0.7433624000000000  0.4030006400000000  0.1808207400000000   0.5890333000000000  0.3509913200000000  0.6752970100000000   0.4109667000000000  0.3509913200000000  0.8247029900000000   0.4109667000000000  0.6490086800000000  0.3247029900000000   0.5890333000000000  0.6490086800000000  0.1752970100000000   0.0890333000000000  0.8509913200000000  0.6752970100000000   0.9109667000000000  0.8509913200000000  0.8247029900000000   0.9109667000000000  0.1490086800000000  0.3247029900000000   0.0890333000000000  0.1490086800000000  0.1752970100000000   0.5000000000000000  0.8150481900000000  0.7500000000000000   0.5000000000000000  0.1849518100000000  0.2500000000000000   0.0000000000000000  0.3150481900000000  0.7500000000000000   0.0000000000000000  0.6849518100000000  0.2500000000000000   0.6112457400000000  0.9262926200000000  0.9051226500000000   0.3887542600000000  0.9262926200000000  0.5948773500000000   0.3887542600000000  0.0737073800000000  0.0948773500000000   0.6112457400000000  0.0737073800000000  0.4051226500000000   0.5372447400000000  0.7056530599999999  0.6017521299999999   0.4627552600000000  0.7056530599999999  0.8982478700000001   0.4627552600000000  0.2943469400000000  0.3982478700000000   0.5372447400000000  0.2943469400000000  0.1017521300000000   0.1805959500000000  0.8640593300000000  0.7941027700000001   0.8194040499999999  0.8640593300000000  0.7058972299999999   0.8194040499999999  0.1359406700000000  0.2058972300000000   0.1805959500000000  0.1359406700000000  0.2941027700000000   0.1112457400000000  0.4262926200000000  0.9051226500000000   0.8887542600000000  0.4262926200000000  0.5948773500000000   0.8887542600000000  0.5737073800000000  0.0948773500000000   0.1112457400000000  0.5737073800000000  0.4051226500000000   0.0372447400000000  0.2056530600000000  0.6017521299999999   0.9627552600000000  0.2056530600000000  0.8982478700000001   0.9627552600000000  0.7943469400000001  0.3982478700000000   0.0372447400000000  0.7943469400000001  0.1017521300000000   0.6805959500000001  0.3640593300000000  0.7941027700000001   0.3194040500000000  0.3640593300000000  0.7058972299999999   0.3194040500000000  0.6359406700000000  0.2058972300000000   0.6805959500000001  0.6359406700000000  0.2941027700000000vasp-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     3 0.000 0.000 0.000