# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/630b49d0-f9ef-44b7-9f6e-c01660da62e7/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 Bi2Te4Pb / R-3m (166) / materials id 676250](https://mdr.nims.go.jp/datasets/1ec95a5e-aca7-4e41-898c-df8d8afb2a1e)

## 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>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 = 309.185500     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 Te Pb   1.0     4.4231532400000004   -0.0000000000000000    0.0000000000000000    -2.2115766099999998    3.8305630700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   41.5199033900000032 Bi Te Pb   6  12   3Direct   0.3333333300000000  0.6666666700000000  0.2389064700000000   0.3333333300000000  0.6666666700000000  0.0944268600000000   0.0000000000000000  0.0000000000000000  0.5722398100000000   0.0000000000000000  0.0000000000000000  0.4277601900000000   0.6666666700000000  0.3333333300000000  0.9055731400000000   0.6666666700000000  0.3333333300000000  0.7610935300000000   0.6666666700000000  0.3333333300000000  0.1981146800000000   0.6666666700000000  0.3333333300000000  0.0464446100000000   0.0000000000000000  0.0000000000000000  0.2868887200000000   0.0000000000000000  0.0000000000000000  0.1352186600000000   0.3333333300000000  0.6666666700000000  0.5314480100000001   0.3333333300000000  0.6666666700000000  0.3797779400000000   0.6666666700000000  0.3333333300000000  0.6202220600000000   0.6666666700000000  0.3333333300000000  0.4685519900000000   0.0000000000000000  0.0000000000000000  0.8647813400000000   0.0000000000000000  0.0000000000000000  0.7131112800000000   0.3333333300000000  0.6666666700000000  0.9535553900000000   0.3333333300000000  0.6666666700000000  0.8018853200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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