# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9af3f79d-d337-4b2b-9455-851d637f2d12/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 TiSnO4 / Cm (8) / materials id 753048](https://mdr.nims.go.jp/datasets/5a9e6b92-75b3-497c-9165-f959b126a75b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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/POSCAR-unitcell Ti Sn O   1.0     9.0894149500000001    0.0000000000000000    0.0185173600000000     0.0000000000000000    6.6142594399999997    0.0000000000000000    -2.8106185099999998    0.0000000000000000    6.7982051200000004 Ti Sn O   6   6  24Direct   0.8241028300000000  0.5000000000000000  0.3126994000000000   0.8451038200000001  0.5000000000000000  0.8200371200000001   0.5043543900000000  0.5000000000000000  0.0019870600000000   0.3241028300000000  0.0000000000000000  0.3126994000000000   0.3451038200000000  0.0000000000000000  0.8200371200000001   0.0043543900000000  0.0000000000000000  0.0019870600000000   0.1631386900000000  0.5000000000000000  0.1662129000000000   0.1682115100000000  0.5000000000000000  0.6701083600000000   0.5013527700000000  0.5000000000000000  0.5025300300000000   0.6631386900000000  0.0000000000000000  0.1662129000000000   0.6682115100000000  0.0000000000000000  0.6701083600000000   0.0013527700000000  0.0000000000000000  0.5025300300000000   0.1758856500000000  0.1916958200000000  0.6765646400000001   0.8295902100000000  0.2038223700000000  0.3399247600000000   0.4067409800000000  0.5000000000000000  0.7155599200000000   0.0524334400000000  0.5000000000000000  0.3657115900000000   0.7291091400000000  0.5000000000000000  0.0420417900000000   0.5998365999999999  0.5000000000000000  0.2889041100000000   0.9297364400000000  0.5000000000000000  0.6283447300000000   0.2792156100000000  0.5000000000000000  0.9743479000000000   0.8295902100000000  0.7961776300000000  0.3399247600000000   0.9928555500000000  0.3015291000000000  0.9892686400000000   0.1758856500000000  0.8083041800000000  0.6765646400000001   0.9928555500000000  0.6984709000000000  0.9892686400000000   0.6758856500000000  0.6916958200000001  0.6765646400000001   0.3295902100000000  0.7038223699999999  0.3399247600000000   0.9067409800000000  0.0000000000000000  0.7155599200000000   0.5524334399999999  0.0000000000000000  0.3657115900000000   0.2291091400000000  0.0000000000000000  0.0420417900000000   0.0998366000000000  0.0000000000000000  0.2889041100000000   0.4297364400000000  0.0000000000000000  0.6283447300000000   0.7792156100000001  0.0000000000000000  0.9743479000000000   0.3295902100000000  0.2961776300000000  0.3399247600000000   0.4928555500000000  0.8015291000000000  0.9892686400000000   0.6758856500000000  0.3083041800000000  0.6765646400000001   0.4928555500000000  0.1984709000000000  0.9892686400000000vasp-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     3     3 0.000 0.000 0.000