# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e52b30f-dd84-4851-a909-a5ed40c17196/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 CdH2SeO5 / P2_1/c (14) / materials id 721583](https://mdr.nims.go.jp/datasets/bc988981-4659-41d6-a7cd-479904d56a93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 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>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  80</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 Se O   1.0     7.8399083500000000    0.0000000000000000    0.0950585300000000     0.0000000000000000    7.6425359300000002    0.0000000000000000    -4.4810254599999997    0.0000000000000000    6.8501075900000004 Cd H Se O   4   8   4  20Direct   0.2069380200000000  0.7356996800000000  0.4490169300000000   0.7930619800000001  0.2356996800000000  0.0509830700000000   0.7930619800000001  0.2643003200000000  0.5509830700000000   0.2069380200000000  0.7643003200000000  0.9490169300000000   0.2002366600000000  0.4845737800000000  0.1832440500000000   0.7997633399999999  0.9845737800000000  0.3167559500000000   0.7997633399999999  0.5154262199999999  0.8167559500000000   0.2002366600000000  0.0154262200000000  0.6832440500000000   0.4195066700000000  0.5724175600000000  0.2993200100000000   0.5804933299999999  0.0724175600000000  0.2006799900000000   0.5804933299999999  0.4275824400000000  0.7006799900000000   0.4195066700000000  0.9275824400000000  0.7993200100000000   0.2648466300000000  0.1177014900000000  0.2462079600000000   0.7351533699999999  0.6177014900000000  0.2537920400000000   0.7351533699999999  0.8822985100000000  0.7537920400000000   0.2648466300000000  0.3822985100000000  0.7462079600000000   0.1114336100000000  0.9868021900000000  0.2728659000000000   0.8885663900000000  0.4868021900000000  0.2271341000000000   0.8885663900000000  0.0131978100000000  0.7271341000000000   0.1114336100000000  0.5131978100000000  0.7728659000000000   0.3494827800000000  0.0102650300000000  0.1242598700000000   0.6505172200000000  0.5102650300000000  0.3757401300000000   0.6505172200000000  0.9897349700000000  0.8757401300000001   0.3494827800000000  0.4897349700000000  0.6242598699999999   0.4595957000000000  0.1943382500000000  0.4497560900000000   0.5404042999999998  0.6943382499999999  0.0502439100000000   0.5404042999999998  0.8056617500000001  0.5502439100000001   0.4595957000000000  0.3056617500000000  0.9497560899999999   0.1121878600000000  0.2828451300000000  0.1110259700000000   0.8878121400000000  0.7828451300000000  0.3889740300000000   0.8878121400000000  0.7171548700000000  0.8889740300000000   0.1121878600000000  0.2171548700000000  0.6110259700000000   0.2700685600000000  0.6022697600000000  0.2280309300000000   0.7299314400000000  0.1022697600000000  0.2719690700000000   0.7299314400000000  0.3977302400000000  0.7719690700000000   0.2700685600000000  0.8977302400000000  0.7280309300000001vasp-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     3 0.000 0.000 0.000