# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc759589-bb75-40fc-a14f-4ede76009daa/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 / P2_1/c (14) / materials id 558011](https://mdr.nims.go.jp/datasets/a9b100e9-e8b5-4179-8919-e94036c5cb2c)

## 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     7.0029625299999996    0.0000000000000000   -0.0338498300000000     0.0000000000000000    7.4938521900000001    0.0000000000000000    -5.7238080900000003    0.0000000000000000    9.9246281199999995 Cd H S O   8   8   4  24Direct   0.3483353600000000  0.4606416200000000  0.3336075800000000   0.8256277200000000  0.8378008400000000  0.5029408300000000   0.1743722800000000  0.1621991600000000  0.4970591700000000   0.8256277200000000  0.6621991600000000  0.0029408300000000   0.6516646400000000  0.9606416200000000  0.1663924200000000   0.6516646400000000  0.5393583800000000  0.6663924200000000   0.3483353600000000  0.0393583800000000  0.8336075800000000   0.1743722800000000  0.3378008400000000  0.9970591700000000   0.7401429800000000  0.3187233000000000  0.8627833100000000   0.7401429800000000  0.1812767000000000  0.3627833100000000   0.4203981600000000  0.7099333700000000  0.9482979200000000   0.5796018400000000  0.2900666300000000  0.0517020800000000   0.4203981600000000  0.7900666300000000  0.4482979200000000   0.5796018400000000  0.2099333700000000  0.5517020800000000   0.2598570200000000  0.8187233000000000  0.6372166900000000   0.2598570200000000  0.6812767000000000  0.1372166900000000   0.1907339300000000  0.4961277700000000  0.7176120699999999   0.8092660700000001  0.9961277700000000  0.7823879300000001   0.1907339300000000  0.0038722300000000  0.2176120700000000   0.8092660700000001  0.5038722300000000  0.2823879300000000   0.3380541600000000  0.5996219100000000  0.6844679900000000   0.4709372400000000  0.3085135500000000  0.5262546400000000   0.3380541600000000  0.9003780900000000  0.1844679900000000   0.7388979600000001  0.0209883200000000  0.6375031700000000   0.5290627600000000  0.8085135500000000  0.9737453600000000   0.8213631000000000  0.4320403100000000  0.8735075999999999   0.1786369000000000  0.5679596900000000  0.1264924000000000   0.2611020400000000  0.9790116800000001  0.3624968300000000   0.5290627600000000  0.6914864500000000  0.4737453600000000   0.7994879699999999  0.6975792900000000  0.3087866000000000   0.2611020400000000  0.5209883199999998  0.8624968300000000   0.8213631000000000  0.0679596900000000  0.3735076000000000   0.6619458400000000  0.0996219100000000  0.8155320100000000   0.1786369000000000  0.9320403100000000  0.6264924000000001   0.2005120300000000  0.1975792900000000  0.1912134000000000   0.7388979600000001  0.4790116800000000  0.1375031700000000   0.0403459900000000  0.4384976800000000  0.3691322400000000   0.9596540099999999  0.9384976800000000  0.1308677600000000   0.6619458400000000  0.4003780900000000  0.3155320100000000   0.2005120300000000  0.3024207100000000  0.6912134000000000   0.4709372400000000  0.1914864500000000  0.0262546400000000   0.0403459900000000  0.0615023200000000  0.8691322400000000   0.9596540099999999  0.5615023200000000  0.6308677600000000   0.7994879699999999  0.8024207100000000  0.8087866000000000vasp-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     3     2 0.000 0.000 0.000