# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/926b9b24-cc29-4b80-9348-b521d8f067dc/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 Te(HO2)2 / Pc (7) / materials id 625526](https://mdr.nims.go.jp/datasets/48830fdf-bd9b-4202-b5cb-b8652e8829ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Te H O   1.0     5.9184885200000004    0.0000000000000000    0.0221372400000000     0.0000000000000000    4.8917772099999999    0.0000000000000000    -1.9585971799999999    0.0000000000000000    4.8242615799999999 Te H O   2   4   8Direct   0.9986296300000000  0.2505761500000000  0.5255501000000000   0.9986296300000000  0.7494238500000000  0.0255501000000000   0.3694788200000000  0.0411903400000000  0.5021586900000000   0.6240298799999999  0.5115468200000000  0.7480797200000000   0.6240298799999999  0.4884531800000000  0.2480797200000000   0.3694788200000000  0.9588096600000000  0.0021586900000000   0.3266861700000000  0.1074786200000000  0.6605741900000000   0.6737128299999999  0.6059958599999999  0.9313335800000000   0.6737128299999999  0.3940041400000000  0.4313335800000000   0.3266861700000000  0.8925213800000000  0.1605741900000000   0.8839987700000000  0.9385542099999999  0.6751097100000000   0.1115389100000000  0.4337330200000000  0.8794539700000000   0.1115389100000000  0.5662669800000000  0.3794539700000000   0.8839987700000000  0.0614457900000000  0.1751097100000000vasp-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     4     4     4 0.000 0.000 0.000