# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26bc7670-8344-450e-b494-d7ee29bd82c7/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 Sn(BiTe2)2 / R-3m (166) / materials id 38605](https://mdr.nims.go.jp/datasets/4adb56bf-179e-47dd-8a0c-36d2c1bceff3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 = 313.407900     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 Bi Sn Te   1.0     4.3946822699999997   -0.0000000000000000    0.0000000000000000    -2.1973411399999998    3.8059064999999999   -0.0000000000000000    -0.0000000000000000   -0.0000000000000000   41.3467900300000011 Bi Sn Te   6   3  12Direct   0.3333333300000000  0.6666666700000000  0.2401383900000000   0.3333333300000000  0.6666666700000000  0.0931949400000000   0.0000000000000000  0.0000000000000000  0.5734717200000000   0.0000000000000000  0.0000000000000000  0.4265282800000000   0.6666666700000000  0.3333333300000000  0.9068050599999999   0.6666666700000000  0.3333333300000000  0.7598616100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1988011800000000   0.6666666700000000  0.3333333300000000  0.0442763800000000   0.0000000000000000  0.0000000000000000  0.2890569600000000   0.0000000000000000  0.0000000000000000  0.1345321500000000   0.3333333300000000  0.6666666700000000  0.5321345100000000   0.3333333300000000  0.6666666700000000  0.3776097100000000   0.6666666700000000  0.3333333300000000  0.6223902900000000   0.6666666700000000  0.3333333300000000  0.4678654900000000   0.0000000000000000  0.0000000000000000  0.8654678500000000   0.0000000000000000  0.0000000000000000  0.7109430400000001   0.3333333300000000  0.6666666700000000  0.9557236200000000   0.3333333300000000  0.6666666700000000  0.8011988200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     5     5     1 0.000 0.000 0.000