# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f65ee15-5485-4d8c-8278-88a0a34af4e0/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 TiSn9O20 / C2/m (12) / materials id 766163](https://mdr.nims.go.jp/datasets/74ecc3db-0775-4d36-91e0-af31f3369c0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  36</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    14.4344267899999998    0.0000000000000000    0.0240267600000000     0.0000000000000000    6.7219101200000004    0.0000000000000000    -0.3243217400000000    0.0000000000000000    7.4376281799999999 Ti Sn O   2  18  40Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3025811400000000  0.5000000000000000  0.8010361300000000   0.1009266800000000  0.5000000000000000  0.5984635400000000   0.4014069500000000  0.0000000000000000  0.9025508900000000   0.3006075400000000  0.5000000000000000  0.2980553000000000   0.1993924600000000  0.0000000000000000  0.7019447000000000   0.0985930500000000  0.5000000000000000  0.0974491100000000   0.3990733200000000  0.0000000000000000  0.4015364600000000   0.1974188600000000  0.0000000000000000  0.1989638700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8025811400000000  0.0000000000000000  0.8010361300000000   0.6009266799999999  0.0000000000000000  0.5984635400000000   0.9014069500000000  0.5000000000000000  0.9025508900000000   0.8006075400000000  0.0000000000000000  0.2980553000000000   0.6993924600000000  0.5000000000000000  0.7019447000000000   0.5985930500000001  0.0000000000000000  0.0974491100000000   0.8990733200000000  0.5000000000000000  0.4015364600000000   0.6974188600000000  0.5000000000000000  0.1989638700000000   0.0000000000000000  0.7017507700000001  0.0000000000000000   0.1010585300000000  0.8057281300000000  0.5945631200000000   0.0000000000000000  0.2982492300000000  0.0000000000000000   0.1621752400000000  0.5000000000000000  0.8544521700000001   0.4439194300000000  0.5000000000000000  0.7542109700000000   0.1322553700000000  0.0000000000000000  0.9429176600000000   0.2401589700000000  0.5000000000000000  0.5446681900000000   0.0380409900000000  0.5000000000000000  0.3434132200000000   0.1010585300000000  0.1942718700000000  0.5945631200000000   0.3002373600000000  0.1940469700000000  0.8028618000000000   0.1997626400000000  0.6940469700000000  0.1971382000000000   0.3989414700000000  0.3057281300000000  0.4054368800000000   0.3002373600000000  0.8059530300000000  0.8028618000000000   0.1997626400000000  0.3059530300000000  0.1971382000000000   0.4619590100000000  0.0000000000000000  0.6565867800000000   0.3677446300000000  0.5000000000000000  0.0570823400000000   0.2598410300000000  0.0000000000000000  0.4553318100000000   0.0560805700000000  0.0000000000000000  0.2457890300000000   0.3378247600000000  0.0000000000000000  0.1455478300000000   0.3989414700000000  0.6942718700000000  0.4054368800000000   0.5000000000000000  0.2017507700000000  0.0000000000000000   0.6010585300000000  0.3057281300000000  0.5945631200000000   0.5000000000000000  0.7982492300000000  0.0000000000000000   0.6621752400000001  0.0000000000000000  0.8544521700000001   0.9439194300000000  0.0000000000000000  0.7542109700000000   0.6322553700000000  0.5000000000000000  0.9429176600000000   0.7401589700000000  0.0000000000000000  0.5446681900000000   0.5380409900000001  0.0000000000000000  0.3434132200000000   0.6010585300000000  0.6942718700000000  0.5945631200000000   0.8002373600000000  0.6940469700000000  0.8028618000000000   0.6997626400000000  0.1940469700000000  0.1971382000000000   0.8989414700000000  0.8057281300000000  0.4054368800000000   0.8002373600000000  0.3059530300000000  0.8028618000000000   0.6997626400000000  0.8059530300000000  0.1971382000000000   0.9619590099999999  0.5000000000000000  0.6565867800000000   0.8677446300000000  0.0000000000000000  0.0570823400000000   0.7598410300000000  0.5000000000000000  0.4553318100000000   0.5560805700000000  0.5000000000000000  0.2457890300000000   0.8378247599999999  0.5000000000000000  0.1455478300000000   0.8989414700000000  0.1942718700000000  0.4054368800000000vasp-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     1     3     3 0.000 0.000 0.000