# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/230e73a2-32ed-49a8-93de-322b1fb564e3/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 ZnH2SeO5 / C2/c (15) / materials id 23969](https://mdr.nims.go.jp/datasets/f9624d02-5cd7-47fd-aaf9-c03262faea81)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Zn Se   1.0     6.8908295900000001    0.0000000000000000   -0.0577357800000000     0.0000000000000000    8.1490257400000008    0.0000000000000000    -3.3244744499999999    0.0000000000000000    6.8581046600000004 H O Zn Se   8  20   4   4Direct   0.5871189900000000  0.4495983800000000  0.2035539700000000   0.9128810100000000  0.9495983800000000  0.2964460300000000   0.9128810100000000  0.0504016200000000  0.7964460300000000   0.5871189900000000  0.5504016199999999  0.7035539700000000   0.0871189900000000  0.9495983800000000  0.2035539700000000   0.4128810100000000  0.4495983800000000  0.2964460300000000   0.4128810100000000  0.5504016199999999  0.7964460300000000   0.0871189900000000  0.0504016200000000  0.7035539700000000   0.0064526200000000  0.6974174000000000  0.5726274400000000   0.9935473800000000  0.6974174000000000  0.9273725600000000   0.4935473800000000  0.8025826000000000  0.4273725600000000   0.5064526200000000  0.8025826000000000  0.0726274400000000   0.7226692600000000  0.9653216000000000  0.8428042500000000   0.7773307400000000  0.4653216000000000  0.6571957500000001   0.7773307400000000  0.5346784000000000  0.1571957500000000   0.7226692600000000  0.0346784000000000  0.3428042500000000   0.5000000000000000  0.6236203499999999  0.7500000000000000   0.0000000000000000  0.8763796500000000  0.2500000000000000   0.5064526200000000  0.1974174000000000  0.5726274400000000   0.4935473800000000  0.1974174000000000  0.9273725600000000   0.9935473800000000  0.3025826000000000  0.4273725600000000   0.0064526200000000  0.3025826000000000  0.0726274400000000   0.2226692600000000  0.4653216000000000  0.8428042500000000   0.2773307400000000  0.9653216000000000  0.6571957500000001   0.2773307400000000  0.0346784000000000  0.1571957500000000   0.2226692600000000  0.5346784000000000  0.3428042500000000   0.0000000000000000  0.1236203500000000  0.7500000000000000   0.5000000000000000  0.3763796500000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5835842500000000  0.7500000000000000   0.5000000000000000  0.9164157500000000  0.2500000000000000   0.5000000000000000  0.0835842500000000  0.7500000000000000   0.0000000000000000  0.4164157500000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000