# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6540579-af0b-4ca9-b8a3-237e90f7cfbb/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 Ti2Sn3O10 / Cmm2 (35) / materials id 757375](https://mdr.nims.go.jp/datasets/c51fe1a4-c344-4670-89a9-c76babe0ff59)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>  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     6.6465946300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6537046200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5856207100000006 Ti Sn O   8  12  40Direct   0.0000000000000000  0.0000000000000000  0.9953293400000000   0.0000000000000000  0.0000000000000000  0.5974106299999999   0.0000000000000000  0.0000000000000000  0.4039102900000000   0.5000000000000000  0.0000000000000000  0.9027260500000001   0.5000000000000000  0.5000000000000000  0.9953293400000000   0.5000000000000000  0.5000000000000000  0.5974106299999999   0.5000000000000000  0.5000000000000000  0.4039102900000000   0.0000000000000000  0.5000000000000000  0.9027260500000001   0.0000000000000000  0.0000000000000000  0.8011104600000000   0.0000000000000000  0.0000000000000000  0.1997085400000000   0.5000000000000000  0.0000000000000000  0.3021757900000000   0.5000000000000000  0.0000000000000000  0.5013470600000001   0.5000000000000000  0.0000000000000000  0.7007766500000000   0.5000000000000000  0.0000000000000000  0.0950923800000000   0.5000000000000000  0.5000000000000000  0.8011104600000000   0.5000000000000000  0.5000000000000000  0.1997085400000000   0.0000000000000000  0.5000000000000000  0.3021757900000000   0.0000000000000000  0.5000000000000000  0.5013470600000001   0.0000000000000000  0.5000000000000000  0.7007766500000000   0.0000000000000000  0.5000000000000000  0.0950923800000000   0.5000000000000000  0.6862432100000000  0.5009292400000001   0.5000000000000000  0.6992278300000000  0.9048300400000000   0.5000000000000000  0.6905799699999999  0.6958462000000001   0.5000000000000000  0.6901619999999999  0.3058886700000000   0.5000000000000000  0.6902953100000000  0.0935159000000000   0.3004193400000000  0.0000000000000000  0.9926683100000000   0.3090066600000000  0.0000000000000000  0.8051843400000001   0.3061015200000000  0.0000000000000000  0.1988844200000000   0.2963577000000000  0.0000000000000000  0.6000008800000001   0.2964335200000000  0.0000000000000000  0.4024584100000000   0.6995806600000001  0.0000000000000000  0.9926683100000000   0.6909933400000000  0.0000000000000000  0.8051843400000001   0.7036423000000001  0.0000000000000000  0.6000008800000001   0.7035664800000000  0.0000000000000000  0.4024584100000000   0.6938984800000000  0.0000000000000000  0.1988844200000000   0.5000000000000000  0.3137567900000000  0.5009292400000001   0.5000000000000000  0.3007721700000000  0.9048300400000000   0.5000000000000000  0.3094200300000000  0.6958462000000001   0.5000000000000000  0.3098380000000000  0.3058886700000000   0.5000000000000000  0.3097046900000000  0.0935159000000000   0.0000000000000000  0.1862432100000000  0.5009292400000001   0.0000000000000000  0.1992278300000000  0.9048300400000000   0.0000000000000000  0.1905799700000000  0.6958462000000001   0.0000000000000000  0.1901620000000000  0.3058886700000000   0.0000000000000000  0.1902953100000000  0.0935159000000000   0.8004193400000000  0.5000000000000000  0.9926683100000000   0.8090066600000000  0.5000000000000000  0.8051843400000001   0.8061015200000000  0.5000000000000000  0.1988844200000000   0.7963576999999999  0.5000000000000000  0.6000008800000001   0.7964335200000000  0.5000000000000000  0.4024584100000000   0.1995806600000000  0.5000000000000000  0.9926683100000000   0.1909933400000000  0.5000000000000000  0.8051843400000001   0.2036423000000000  0.5000000000000000  0.6000008800000001   0.2035664800000000  0.5000000000000000  0.4024584100000000   0.1938984800000000  0.5000000000000000  0.1988844200000000   0.0000000000000000  0.8137567900000000  0.5009292400000001   0.0000000000000000  0.8007721700000000  0.9048300400000000   0.0000000000000000  0.8094200300000001  0.6958462000000001   0.0000000000000000  0.8098380000000001  0.3058886700000000   0.0000000000000000  0.8097046900000000  0.0935159000000000vasp-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