# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b088175b-467b-47a9-9c34-d165cbc40c5d/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 ZnTe2O5 / P4_2/nbc (133) / materials id 779698](https://mdr.nims.go.jp/datasets/916f9906-9025-4401-8297-1f54d887b28d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  40</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 Zn Te O   1.0     8.6254851400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6254851400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7630652900000001 Zn Te O   8  16  40Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2893530300000000  0.3212846100000000  0.1344307200000000   0.2893530300000000  0.6787153900000000  0.3655692800000000   0.3212846100000000  0.7106469700000000  0.8655692800000000   0.3212846100000000  0.2893530300000000  0.6344307200000000   0.6787153900000000  0.2893530300000000  0.8655692800000000   0.6787153900000000  0.7106469700000000  0.6344307200000000   0.7106469700000000  0.3212846100000000  0.3655692800000000   0.7106469700000000  0.6787153900000000  0.1344307200000000   0.7893530300000000  0.8212846100000000  0.3655692800000000   0.7893530300000000  0.1787153900000000  0.1344307200000000   0.8212846100000000  0.7893530300000000  0.8655692800000000   0.8212846100000000  0.2106469700000000  0.6344307200000000   0.1787153900000000  0.7893530300000000  0.6344307200000000   0.1787153900000000  0.2106469700000000  0.8655692800000000   0.2106469700000000  0.8212846100000000  0.1344307200000000   0.2106469700000000  0.1787153900000000  0.3655692800000000   0.2655723100000000  0.8764816900000000  0.2984612900000000   0.2655723100000000  0.1235183100000000  0.2015387100000000   0.3015882600000000  0.1984117400000000  0.0000000000000000   0.3015882600000000  0.8015882599999999  0.5000000000000000   0.3598865000000000  0.9272597000000000  0.8819858899999999   0.3598865000000000  0.0727403000000000  0.6180141100000001   0.3764816900000000  0.2344276900000000  0.7984612900000000   0.3764816900000000  0.7655723100000000  0.7015387100000000   0.4272597000000000  0.8598865000000000  0.1180141100000000   0.4272597000000000  0.1401135000000000  0.3819858900000000   0.5727403000000000  0.8598865000000000  0.3819858900000000   0.5727403000000000  0.1401135000000000  0.1180141100000000   0.6235183100000000  0.7655723100000000  0.7984612900000000   0.6235183100000000  0.2344276900000000  0.7015387100000000   0.6401135000000000  0.0727403000000000  0.8819858899999999   0.6401135000000000  0.9272597000000000  0.6180141100000001   0.6984117400000001  0.8015882599999999  0.0000000000000000   0.6984117400000001  0.1984117400000000  0.5000000000000000   0.7344276900000000  0.8764816900000000  0.2015387100000000   0.7344276900000000  0.1235183100000000  0.2984612900000000   0.7655723100000000  0.3764816900000000  0.2015387100000000   0.7655723100000000  0.6235183100000000  0.2984612900000000   0.8015882599999999  0.3015882600000000  0.0000000000000000   0.8015882599999999  0.6984117400000001  0.5000000000000000   0.8598865000000000  0.4272597000000000  0.6180141100000001   0.8598865000000000  0.5727403000000000  0.8819858899999999   0.8764816900000000  0.2655723100000000  0.7984612900000000   0.8764816900000000  0.7344276900000000  0.7015387100000000   0.9272597000000000  0.3598865000000000  0.3819858900000000   0.9272597000000000  0.6401135000000000  0.1180141100000000   0.0727403000000000  0.3598865000000000  0.1180141100000000   0.0727403000000000  0.6401135000000000  0.3819858900000000   0.1235183100000000  0.2655723100000000  0.7015387100000000   0.1235183100000000  0.7344276900000000  0.7984612900000000   0.1401135000000000  0.4272597000000000  0.8819858899999999   0.1401135000000000  0.5727403000000000  0.6180141100000001   0.1984117400000000  0.3015882600000000  0.5000000000000000   0.1984117400000000  0.6984117400000001  0.0000000000000000   0.2344276900000000  0.3764816900000000  0.2984612900000000   0.2344276900000000  0.6235183100000000  0.2015387100000000vasp-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     2     2     2 0.000 0.000 0.000