# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/378aac30-4ab3-4b55-acfd-0392173caf8f/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 MgH12(ClO5)2 / P4_2/nmc (137) / materials id 707373](https://mdr.nims.go.jp/datasets/76181328-a8b0-469e-890e-b79c0129fadd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  20</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 = 525.107700     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 Mg H Cl O   1.0     7.3278669900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3278669900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8821142999999996 Mg H Cl O   2  24   4  20Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6119868300000000  0.2638579800000000   0.5000000000000000  0.3880131700000000  0.2638579800000000   0.1119868300000000  0.0000000000000000  0.7638579800000000   0.8880131700000000  0.0000000000000000  0.7638579800000000   0.0000000000000000  0.8880131700000000  0.2361420200000000   0.0000000000000000  0.1119868300000000  0.2361420200000000   0.3880131700000000  0.5000000000000000  0.7361420200000000   0.6119868300000000  0.5000000000000000  0.7361420200000000   0.1893584000000000  0.3041369900000000  0.0572764900000000   0.8106416000000000  0.3041369900000000  0.0572764900000000   0.1893584000000000  0.6958630100000001  0.0572764900000000   0.8106416000000000  0.6958630100000001  0.0572764900000000   0.8041369899999999  0.6893583999999999  0.5572764900000000   0.1958630100000000  0.6893583999999999  0.5572764900000000   0.8041369899999999  0.3106416000000000  0.5572764900000000   0.1958630100000000  0.3106416000000000  0.5572764900000000   0.3106416000000000  0.1958630100000000  0.4427235100000000   0.6893583999999999  0.1958630100000000  0.4427235100000000   0.3106416000000000  0.8041369899999999  0.4427235100000000   0.6893583999999999  0.8041369899999999  0.4427235100000000   0.6958630100000001  0.8106416000000000  0.9427235100000000   0.3041369900000000  0.8106416000000000  0.9427235100000000   0.6958630100000001  0.1893584000000000  0.9427235100000000   0.3041369900000000  0.1893584000000000  0.9427235100000000   0.0000000000000000  0.5000000000000000  0.7454239000000000   0.0000000000000000  0.5000000000000000  0.2454239000000000   0.5000000000000000  0.0000000000000000  0.7545761000000000   0.5000000000000000  0.0000000000000000  0.2545761000000000   0.1755036000000000  0.5000000000000000  0.6517037100000000   0.8244964000000000  0.5000000000000000  0.6517037100000000   0.0000000000000000  0.6755036000000000  0.1517037100000000   0.0000000000000000  0.3244964000000000  0.1517037100000000   0.3244964000000000  0.0000000000000000  0.8482962900000000   0.6755036000000000  0.0000000000000000  0.8482962900000000   0.5000000000000000  0.8244964000000000  0.3482962900000000   0.5000000000000000  0.1755036000000000  0.3482962900000000   0.5000000000000000  0.5000000000000000  0.2079430800000000   0.0000000000000000  0.0000000000000000  0.7079430799999999   0.0000000000000000  0.0000000000000000  0.2920569200000000   0.5000000000000000  0.5000000000000000  0.7920569200000001   0.3016752900000000  0.3016752900000000  0.0000000000000000   0.6983247100000001  0.3016752900000000  0.0000000000000000   0.3016752900000000  0.6983247100000001  0.0000000000000000   0.6983247100000001  0.6983247100000001  0.0000000000000000   0.8016752900000000  0.8016752900000000  0.5000000000000000   0.1983247100000000  0.8016752900000000  0.5000000000000000   0.8016752900000000  0.1983247100000000  0.5000000000000000   0.1983247100000000  0.1983247100000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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