# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21f0fc9e-c487-4397-8e23-f71ac5a9c2c3/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 In2TeO6 / P321 (150) / materials id 504908](https://mdr.nims.go.jp/datasets/95c5ed81-ca34-46a2-a6a2-fc57c9e88fa1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</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 In Te O   1.0     8.9459846600000006    0.0000000000000000    0.0000000000000000    -4.4729923300000003    7.7474499799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8464445200000004 In Te O   6   3  18Direct   0.0000000000000000  0.6301267100000000  0.0000000000000000   0.3698732900000000  0.3698732900000000  0.0000000000000000   0.6301267100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2934196700000000  0.5000000000000000   0.7065803300000000  0.7065803300000000  0.5000000000000000   0.2934196700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5093429199999999   0.6666666700000000  0.3333333300000000  0.4906570800000000   0.1210971600000000  0.2064452300000000  0.7787306200000000   0.7935547700000000  0.9146519300000000  0.7787306200000000   0.0853480700000000  0.8789028400000000  0.7787306200000000   0.8789028400000000  0.0853480700000000  0.2212693800000000   0.2064452300000000  0.1210971600000000  0.2212693800000000   0.9146519300000000  0.7935547700000000  0.2212693800000000   0.4101724700000000  0.8720165300000000  0.7347090000000001   0.1279834700000000  0.5381559400000000  0.7347090000000001   0.4618440600000000  0.5898275300000000  0.7347090000000001   0.5898275300000000  0.4618440600000000  0.2652910000000000   0.8720165300000000  0.4101724700000000  0.2652910000000000   0.5381559400000000  0.1279834700000000  0.2652910000000000   0.2386188100000000  0.4592848600000000  0.2840196300000000   0.5407151400000000  0.7793339500000001  0.2840196300000000   0.2206660500000000  0.7613811900000000  0.2840196300000000   0.7613811900000000  0.2206660500000000  0.7159803700000000   0.4592848600000000  0.2386188100000000  0.7159803700000000   0.7793339500000001  0.5407151400000000  0.7159803700000000vasp-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     3     4 0.000 0.000 0.000