# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/656788c7-27c5-46a6-bf0b-d6899b3be7aa/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 Ge(TeO3)2 / P2_1/c (14) / materials id 554142](https://mdr.nims.go.jp/datasets/8ada3032-1a5b-4dcc-946c-964a6048d9ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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 Ge Te O   1.0     5.2427083899999998    0.0000000000000000    0.0036029500000000     0.0000000000000000    6.8532669300000002    0.0000000000000000    -5.0420538500000003    0.0000000000000000    7.3513378300000003 Ge Te O   2   4  12Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1876071400000000  0.1565211800000000  0.7117245600000000   0.8123928600000000  0.8434788200000000  0.2882754400000000   0.1876071400000000  0.3434788200000000  0.2117245600000000   0.8123928600000000  0.6565211799999999  0.7882754400000000   0.6818006300000000  0.5768050800000000  0.2438782200000000   0.3181993700000000  0.4231949200000000  0.7561217800000000   0.2380732600000000  0.7235536900000000  0.9190760300000000   0.7619267400000000  0.2235536900000000  0.5809239700000000   0.6818006300000000  0.9231949200000000  0.7438782200000000   0.1911304300000000  0.3494651900000000  0.9958213299999999   0.8088695700000000  0.8494651900000000  0.5041786700000002   0.8088695700000000  0.6505348100000000  0.0041786700000000   0.1911304300000000  0.1505348100000000  0.4958213300000000   0.7619267400000000  0.2764463100000000  0.0809239700000000   0.2380732600000000  0.7764463100000000  0.4190760300000000   0.3181993700000000  0.0768050800000000  0.2561217800000000vasp-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     5     3     3 0.000 0.000 0.000