# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90754743-10d1-4119-9897-1da49df17cb7/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 Sr3TeO6 / R3 (146) / materials id 768907](https://mdr.nims.go.jp/datasets/3b0be4ac-2b8d-4f62-861b-3c8fcab3e3f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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 Sr Te O   1.0     6.0413010199999997    0.0000000500000000    0.0000000000000000    -3.0206505500000000    5.2319201399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1775249599999995 Sr Te O   9   3  18Direct   0.3333333300000000  0.6666666700000000  0.0166661300000000   0.3333333300000000  0.6666666700000000  0.2792809700000000   0.0000000000000000  0.0000000000000000  0.0873796600000000   0.0000000000000000  0.0000000000000000  0.3499994700000000   0.0000000000000000  0.0000000000000000  0.6126143100000000   0.6666666700000000  0.3333333300000000  0.4207129900000000   0.6666666700000000  0.3333333300000000  0.6833328000000001   0.6666666700000000  0.3333333300000000  0.9459476400000000   0.3333333300000000  0.6666666700000000  0.7540463200000000   0.6666666700000000  0.3333333300000000  0.1833336200000000   0.3333333300000000  0.6666666700000000  0.5166669600000000   0.0000000000000000  0.0000000000000000  0.8500002900000000   0.3832568700000000  0.2820044500000000  0.2632354000000000   0.6153375000000000  0.5654166199999999  0.1034330300000000   0.9500791200000001  0.3846625000000000  0.1034330300000000   0.7179955499999999  0.1012524200000000  0.2632354000000000   0.8987475800000000  0.6167431299999999  0.2632354000000000   0.4345833800000000  0.0499208800000000  0.1034330300000000   0.0499235400000000  0.6153377900000000  0.5965687300000000   0.2820041700000000  0.8987499500000000  0.4367663600000000   0.6167457800000000  0.7179958300000000  0.4367663600000000   0.3846622100000000  0.4345857500000000  0.5965687300000000   0.5654142500000000  0.9500764600000000  0.5965687300000000   0.1012500500000000  0.3832542200000000  0.4367663600000000   0.7165902000000000  0.9486711200000000  0.9299020700000000   0.9486708400000000  0.2320832900000000  0.7700997000000001   0.2834124500000000  0.0513291600000000  0.7700997000000001   0.0513288800000000  0.7679190800000000  0.9299020700000000   0.2320809200000000  0.2834098000000000  0.9299020700000000   0.7679167099999999  0.7165875500000001  0.7700997000000001vasp-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     1 0.000 0.000 0.000