# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1a68c5e-1bca-40ea-bce5-1f2fd3da9b24/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 TiSnO3 / R-3 (148) / materials id 754246](https://mdr.nims.go.jp/datasets/c8db1bfb-4dc8-4efe-a784-a21dd8dc27b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     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>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ti Sn O   1.0     5.0798798200000004   -0.0000000400000000    0.0000000000000000    -2.5399398700000000    4.3993049900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.4485609599999982 Ti Sn O   6   6  18Direct   0.0000000000000000  0.0000000000000000  0.6705540400000001   0.0000000000000000  0.0000000000000000  0.3294459600000000   0.6666666700000000  0.3333333300000000  0.0038873800000000   0.6666666700000000  0.3333333300000000  0.6627792900000000   0.3333333300000000  0.6666666700000000  0.3372207100000000   0.3333333300000000  0.6666666700000000  0.9961126200000000   0.3333333300000000  0.6666666700000000  0.5593624800000000   0.6666666700000000  0.3333333300000000  0.4406375200000000   0.0000000000000000  0.0000000000000000  0.8926958100000000   0.3333333300000000  0.6666666700000000  0.7739708500000000   0.6666666700000000  0.3333333300000000  0.2260291500000000   0.0000000000000000  0.0000000000000000  0.1073041900000000   0.3319176800000000  0.3091924000000000  0.6143172299999999   0.9772747300000000  0.6680823200000000  0.6143172299999999   0.3091924000000000  0.9772747300000000  0.3856827700000000   0.6908076000000001  0.0227252700000000  0.6143172299999999   0.0227252700000000  0.3319176800000000  0.3856827700000000   0.6680823200000000  0.6908076000000001  0.3856827700000000   0.9985843400000000  0.6425257300000000  0.9476505600000000   0.6439413899999999  0.0014156600000000  0.9476505600000000   0.9758590700000001  0.3106080600000000  0.7190161100000000   0.3574742700000000  0.3560586100000000  0.9476505600000000   0.6893919399999999  0.6652510100000000  0.7190161100000000   0.3347489900000000  0.0241409300000000  0.7190161100000000   0.6652510100000000  0.9758590700000001  0.2809838900000000   0.3106080600000000  0.3347489900000000  0.2809838900000000   0.6425257300000000  0.6439413899999999  0.0523494400000000   0.0241409300000000  0.6893919399999999  0.2809838900000000   0.3560586100000000  0.9985843400000000  0.0523494400000000   0.0014156600000000  0.3574742700000000  0.0523494400000000vasp-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     4     4     1 0.000 0.000 0.000