# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9923d255-f33f-445f-9f83-4354bc5047f6/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 SnTe3O8 / Ia-3 (206) / materials id 12231](https://mdr.nims.go.jp/datasets/48312895-3383-4dfd-971c-9466515fa32c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Sn Te   1.0    11.1059031000000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1059031000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1059031000000008 O Sn Te  64   8  24Direct   0.6670716600000000  0.1670716600000000  0.3329283400000000   0.8329283400000000  0.8329283400000000  0.8329283400000000   0.6670716600000000  0.8329283400000000  0.1670716600000000   0.3329283400000000  0.6670716600000000  0.1670716600000000   0.3329283400000000  0.8329283400000000  0.6670716600000000   0.6670716600000000  0.6670716600000000  0.6670716600000000   0.8329283400000000  0.6670716600000000  0.3329283400000000   0.1670716600000000  0.8329283400000000  0.3329283400000000   0.8969893200000000  0.4280628400000000  0.3633041600000000   0.8969893200000000  0.5719371600000001  0.1366958400000000   0.6030106800000000  0.5719371600000001  0.8633041600000000   0.0719371600000000  0.6366958400000000  0.3969893200000000   0.3633041600000000  0.8969893200000000  0.4280628400000000   0.6366958400000000  0.6030106800000000  0.4280628400000000   0.4280628400000000  0.6366958400000000  0.6030106800000000   0.1366958400000000  0.8969893200000000  0.5719371600000001   0.8969893200000000  0.0719371600000000  0.8633041600000000   0.5719371600000001  0.6366958400000000  0.1030106800000000   0.6366958400000000  0.8969893200000000  0.9280628399999999   0.9280628399999999  0.6366958400000000  0.8969893200000000   0.3633041600000000  0.6030106800000000  0.9280628399999999   0.0719371600000000  0.8633041600000000  0.8969893200000000   0.8633041600000000  0.8969893200000000  0.0719371600000000   0.1366958400000000  0.6030106800000000  0.0719371600000000   0.4280628400000000  0.8633041600000000  0.1030106800000000   0.8969893200000000  0.9280628399999999  0.6366958400000000   0.6030106800000000  0.9280628399999999  0.3633041600000000   0.6030106800000000  0.0719371600000000  0.1366958400000000   0.6030106800000000  0.4280628400000000  0.6366958400000000   0.9280628399999999  0.8633041600000000  0.3969893200000000   0.8633041600000000  0.6030106800000000  0.5719371600000001   0.5719371600000001  0.8633041600000000  0.6030106800000000   0.1670716600000000  0.6670716600000000  0.8329283400000000   0.3329283400000000  0.3329283400000000  0.3329283400000000   0.1670716600000000  0.3329283400000000  0.6670716600000000   0.8329283400000000  0.1670716600000000  0.6670716600000000   0.8329283400000000  0.3329283400000000  0.1670716600000000   0.1670716600000000  0.1670716600000000  0.1670716600000000   0.3329283400000000  0.1670716600000000  0.8329283400000000   0.6670716600000000  0.3329283400000000  0.8329283400000000   0.3969893200000000  0.9280628399999999  0.8633041600000000   0.3969893200000000  0.0719371600000000  0.6366958400000000   0.1030106800000000  0.0719371600000000  0.3633041600000000   0.5719371600000001  0.1366958400000000  0.8969893200000000   0.8633041600000000  0.3969893200000000  0.9280628399999999   0.1366958400000000  0.1030106800000000  0.9280628399999999   0.9280628399999999  0.1366958400000000  0.1030106800000000   0.6366958400000000  0.3969893200000000  0.0719371600000000   0.3969893200000000  0.5719371600000001  0.3633041600000000   0.0719371600000000  0.1366958400000000  0.6030106800000000   0.1366958400000000  0.3969893200000000  0.4280628400000000   0.4280628400000000  0.1366958400000000  0.3969893200000000   0.8633041600000000  0.1030106800000000  0.4280628400000000   0.5719371600000001  0.3633041600000000  0.3969893200000000   0.3633041600000000  0.3969893200000000  0.5719371600000001   0.6366958400000000  0.1030106800000000  0.5719371600000001   0.9280628399999999  0.3633041600000000  0.6030106800000000   0.3969893200000000  0.4280628400000000  0.1366958400000000   0.1030106800000000  0.4280628400000000  0.8633041600000000   0.1030106800000000  0.5719371600000001  0.6366958400000000   0.1030106800000000  0.9280628399999999  0.1366958400000000   0.4280628400000000  0.3633041600000000  0.8969893200000000   0.3633041600000000  0.1030106800000000  0.0719371600000000   0.0719371600000000  0.3633041600000000  0.1030106800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7110684600000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.7110684600000000  0.0000000000000000   0.7500000000000000  0.7110684600000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.2889315400000000   0.7110684600000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.7110684600000000   0.7889315400000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.7889315400000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.7889315400000000   0.7889315400000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.2110684600000000   0.7500000000000000  0.7889315400000000  0.0000000000000000   0.2110684600000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.2110684600000000  0.5000000000000000   0.2500000000000000  0.2110684600000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.7889315400000000   0.2110684600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.2110684600000000   0.2889315400000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.2889315400000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.2889315400000000   0.2889315400000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.7110684600000000   0.2500000000000000  0.2889315400000000  0.5000000000000000vasp-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