# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/477e3e3b-6e35-4490-b5e3-8d145a460d35/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 Ti3Sn7O20 / Cmmm (65) / materials id 765970](https://mdr.nims.go.jp/datasets/fb287e53-ee9e-4dd4-81cd-0138176671bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  28</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  80</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 Ti Sn O   1.0     6.6708287000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6746159399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.7264778799999991 Ti Sn O   6  14  40Direct   0.0000000000000000  0.0000000000000000  0.2005291900000000   0.0000000000000000  0.0000000000000000  0.7994708100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2005291900000000   0.5000000000000000  0.5000000000000000  0.7994708100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5994126399999999   0.0000000000000000  0.0000000000000000  0.4005873600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.1026973800000000   0.5000000000000000  0.0000000000000000  0.3006815800000000   0.5000000000000000  0.0000000000000000  0.6993184200000000   0.5000000000000000  0.0000000000000000  0.8973026200000001   0.5000000000000000  0.5000000000000000  0.5994126399999999   0.5000000000000000  0.5000000000000000  0.4005873600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1026973800000000   0.0000000000000000  0.5000000000000000  0.3006815800000000   0.0000000000000000  0.5000000000000000  0.6993184200000000   0.0000000000000000  0.5000000000000000  0.8973026200000001   0.5000000000000000  0.6901124599999999  0.1049452700000000   0.5000000000000000  0.7033851700000000  0.5000000000000000   0.5000000000000000  0.6905804700000000  0.2964473900000000   0.5000000000000000  0.6901124599999999  0.8950547300000000   0.5000000000000000  0.6905804700000000  0.7035526100000000   0.3093589800000000  0.0000000000000000  0.5954442600000001   0.3093589800000000  0.0000000000000000  0.4045557400000000   0.2965321600000000  0.0000000000000000  0.7986185400000000   0.2965321600000000  0.0000000000000000  0.2013814600000000   0.3061399700000000  0.0000000000000000  0.0000000000000000   0.6906410199999999  0.0000000000000000  0.5954442600000001   0.6906410199999999  0.0000000000000000  0.4045557400000000   0.7034678400000001  0.0000000000000000  0.2013814600000000   0.6938600300000000  0.0000000000000000  0.0000000000000000   0.7034678400000001  0.0000000000000000  0.7986185400000000   0.5000000000000000  0.2966148300000000  0.5000000000000000   0.5000000000000000  0.3098875400000000  0.1049452700000000   0.5000000000000000  0.3094195300000000  0.2964473900000000   0.5000000000000000  0.3094195300000000  0.7035526100000000   0.5000000000000000  0.3098875400000000  0.8950547300000000   0.0000000000000000  0.1901124600000000  0.1049452700000000   0.0000000000000000  0.2033851700000000  0.5000000000000000   0.0000000000000000  0.1905804700000000  0.2964473900000000   0.0000000000000000  0.1901124600000000  0.8950547300000000   0.0000000000000000  0.1905804700000000  0.7035526100000000   0.8093589800000001  0.5000000000000000  0.5954442600000001   0.8093589800000001  0.5000000000000000  0.4045557400000000   0.7965321599999999  0.5000000000000000  0.7986185400000000   0.7965321599999999  0.5000000000000000  0.2013814600000000   0.8061399700000000  0.5000000000000000  0.0000000000000000   0.1906410200000000  0.5000000000000000  0.5954442600000001   0.1906410200000000  0.5000000000000000  0.4045557400000000   0.2034678400000000  0.5000000000000000  0.2013814600000000   0.1938600300000000  0.5000000000000000  0.0000000000000000   0.2034678400000000  0.5000000000000000  0.7986185400000000   0.0000000000000000  0.7966148300000000  0.5000000000000000   0.0000000000000000  0.8098875400000000  0.1049452700000000   0.0000000000000000  0.8094195300000000  0.2964473900000000   0.0000000000000000  0.8094195300000000  0.7035526100000000   0.0000000000000000  0.8098875400000000  0.8950547300000000vasp-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     1 0.000 0.000 0.000