# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77b37ddc-190a-4d95-8a10-c9d226c286c4/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 Ti3(SnO5)2 / Cmm2 (35) / materials id 759737](https://mdr.nims.go.jp/datasets/0f4df287-77a0-4ab4-91de-be553b71a46f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     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>  16</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     6.6027000700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6046623100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3016143499999995 Ti Sn O  12   8  40Direct   0.0000000000000000  0.0000000000000000  0.8087887600000000   0.0000000000000000  0.0000000000000000  0.0000975700000000   0.0000000000000000  0.0000000000000000  0.3989397900000000   0.0000000000000000  0.0000000000000000  0.1995952400000000   0.5000000000000000  0.0000000000000000  0.4969842500000000   0.5000000000000000  0.0000000000000000  0.8997480900000000   0.5000000000000000  0.5000000000000000  0.8087887600000000   0.5000000000000000  0.5000000000000000  0.0000975700000000   0.5000000000000000  0.5000000000000000  0.3989397900000000   0.5000000000000000  0.5000000000000000  0.1995952400000000   0.0000000000000000  0.5000000000000000  0.4969842500000000   0.0000000000000000  0.5000000000000000  0.8997480900000000   0.0000000000000000  0.0000000000000000  0.5988017500000000   0.5000000000000000  0.0000000000000000  0.3005719200000000   0.5000000000000000  0.0000000000000000  0.7028671399999999   0.5000000000000000  0.0000000000000000  0.0969955700000000   0.5000000000000000  0.5000000000000000  0.5988017500000000   0.0000000000000000  0.5000000000000000  0.3005719200000000   0.0000000000000000  0.5000000000000000  0.7028671399999999   0.0000000000000000  0.5000000000000000  0.0969955700000000   0.5000000000000000  0.6997033600000000  0.4930372600000000   0.5000000000000000  0.6942021700000001  0.9016705200000000   0.5000000000000000  0.6906105900000000  0.7064026800000001   0.5000000000000000  0.6870536000000000  0.2985450700000000   0.5000000000000000  0.6868896300000000  0.0985327400000000   0.2992544000000000  0.0000000000000000  0.9944081299999999   0.3006150100000000  0.0000000000000000  0.8081033500000000   0.2962775700000000  0.0000000000000000  0.1987583900000000   0.3094314500000000  0.0000000000000000  0.5954521300000000   0.2993356400000000  0.0000000000000000  0.4033941700000000   0.7007456000000001  0.0000000000000000  0.9944081299999999   0.6993849900000000  0.0000000000000000  0.8081033500000000   0.6905685500000001  0.0000000000000000  0.5954521300000000   0.7006643600000000  0.0000000000000000  0.4033941700000000   0.7037224300000000  0.0000000000000000  0.1987583900000000   0.5000000000000000  0.3057978300000000  0.9016705200000000   0.5000000000000000  0.3002966400000000  0.4930372600000000   0.5000000000000000  0.3093894100000000  0.7064026800000001   0.5000000000000000  0.3129464000000000  0.2985450700000000   0.5000000000000000  0.3131103700000000  0.0985327400000000   0.0000000000000000  0.1997033600000000  0.4930372600000000   0.0000000000000000  0.1942021700000000  0.9016705200000000   0.0000000000000000  0.1906105900000000  0.7064026800000001   0.0000000000000000  0.1870536000000000  0.2985450700000000   0.0000000000000000  0.1868896300000000  0.0985327400000000   0.7992544000000000  0.5000000000000000  0.9944081299999999   0.8006150100000000  0.5000000000000000  0.8081033500000000   0.7962775700000000  0.5000000000000000  0.1987583900000000   0.8094314499999999  0.5000000000000000  0.5954521300000000   0.7993356400000000  0.5000000000000000  0.4033941700000000   0.2007456000000000  0.5000000000000000  0.9944081299999999   0.1993849900000000  0.5000000000000000  0.8081033500000000   0.1905685500000000  0.5000000000000000  0.5954521300000000   0.2006643600000000  0.5000000000000000  0.4033941700000000   0.2037224300000000  0.5000000000000000  0.1987583900000000   0.0000000000000000  0.8057978299999999  0.9016705200000000   0.0000000000000000  0.8002966400000000  0.4930372600000000   0.0000000000000000  0.8093894100000000  0.7064026800000001   0.0000000000000000  0.8129464000000000  0.2985450700000000   0.0000000000000000  0.8131103700000000  0.0985327400000000vasp-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