# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc8f96f7-382c-451d-96d2-f423b13d8984/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 CaH4SO6 / C2/c (15) / materials id 23690](https://mdr.nims.go.jp/datasets/8668935a-d055-4a58-b270-99001a2074a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 H O S Ca   1.0     6.2828290100000004    0.0000000000000000   -0.0379988600000000     0.0000000000000000   14.9073644099999996    0.0000000000000000    -2.3497797000000000    0.0000000000000000    5.1190492200000000 H O S Ca  16  24   4   4Direct   0.2466986400000000  0.5021341600000000  0.5884543200000000   0.7533013600000000  0.5021341600000000  0.9115456800000000   0.7533013600000000  0.4978658400000000  0.4115456800000000   0.2466986400000000  0.4978658400000000  0.0884543200000000   0.7420012100000000  0.4123418700000000  0.2374935500000000   0.2579987900000000  0.4123418700000000  0.2625064500000000   0.2579987900000000  0.5876581300000000  0.7625064500000001   0.7420012100000000  0.5876581300000000  0.7374935499999999   0.7466986400000000  0.0021341600000000  0.5884543200000000   0.2533013600000000  0.0021341600000000  0.9115456800000000   0.2533013600000000  0.9978658400000000  0.4115456800000000   0.7466986400000000  0.9978658400000000  0.0884543200000000   0.2420012100000000  0.9123418700000000  0.2374935500000000   0.7579987900000000  0.9123418700000000  0.2625064500000000   0.7579987900000000  0.0876581300000000  0.7625064500000001   0.2420012100000000  0.0876581300000000  0.7374935499999999   0.2973752700000000  0.6149106100000000  0.0785818000000000   0.4135056400000000  0.2723457400000000  0.9077553500000000   0.5864943600000000  0.7276542600000000  0.0922446500000000   0.4135056400000000  0.7276542600000000  0.4077553500000000   0.2134604800000000  0.4327952500000000  0.0796825900000000   0.7865395200000000  0.4327952500000000  0.4203174100000000   0.7865395200000000  0.5672047499999999  0.9203174100000000   0.2134604800000000  0.5672047499999999  0.5796825900000000   0.7026247299999999  0.3850893900000000  0.9214182000000000   0.2973752700000000  0.3850893900000000  0.5785818000000000   0.5864943600000000  0.2723457400000000  0.5922446500000000   0.7026247299999999  0.6149106100000000  0.4214182000000000   0.7973752700000000  0.1149106100000000  0.0785818000000000   0.9135056400000000  0.7723457400000000  0.9077553500000000   0.0864943600000000  0.2276542600000000  0.0922446500000000   0.9135056400000000  0.2276542600000000  0.4077553500000000   0.7134604800000000  0.9327952500000000  0.0796825900000000   0.2865395200000000  0.9327952500000000  0.4203174100000000   0.2865395200000000  0.0672047500000000  0.9203174100000000   0.7134604800000000  0.0672047500000000  0.5796825900000000   0.2026247300000000  0.8850893900000000  0.9214182000000000   0.7973752700000000  0.8850893900000000  0.5785818000000000   0.0864943600000000  0.7723457400000000  0.5922446500000000   0.2026247300000000  0.1149106100000000  0.4214182000000000   0.5000000000000000  0.6715307600000000  0.2500000000000000   0.5000000000000000  0.3284692400000000  0.7500000000000000   0.0000000000000000  0.1715307600000000  0.2500000000000000   0.0000000000000000  0.8284692400000000  0.7500000000000000   0.0000000000000000  0.6671751600000000  0.2500000000000000   0.0000000000000000  0.3328248400000000  0.7500000000000000   0.5000000000000000  0.1671751600000000  0.2500000000000000   0.5000000000000000  0.8328248400000000  0.7500000000000000vasp-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     3     1     4 0.000 0.000 0.000