# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f634c93-0dfa-4067-8a8e-8ce6e384d99f/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 Tl4Bi2S5 / Pnma (62) / materials id 23408](https://mdr.nims.go.jp/datasets/a039d99b-9745-41ce-a297-18da6a4df1ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S Tl Bi   1.0    16.7011496199999989    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0790660900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.0175203800000006 S Tl Bi  20  16   8Direct   0.9291552300000000  0.2500000000000000  0.4168259500000000   0.0708447700000000  0.7500000000000000  0.5831740500000000   0.4291552300000000  0.2500000000000000  0.0831740500000000   0.5708447700000000  0.7500000000000000  0.9168259500000000   0.0574702400000000  0.7500000000000000  0.9115328300000000   0.4425297600000000  0.2500000000000000  0.4115328300000000   0.5574702400000000  0.7500000000000000  0.5884671699999999   0.6865260100000000  0.2500000000000000  0.7351869600000001   0.3134739900000000  0.7500000000000000  0.2648130400000000   0.1865260100000000  0.2500000000000000  0.7648130399999999   0.8134739900000000  0.7500000000000000  0.2351869600000000   0.9542319500000001  0.2500000000000000  0.7457219500000001   0.0457680500000000  0.7500000000000000  0.2542780500000000   0.4542319500000000  0.2500000000000000  0.7542780500000000   0.5457680499999999  0.7500000000000000  0.2457219500000000   0.8338934700000000  0.7500000000000000  0.5997687300000001   0.1661065300000000  0.2500000000000000  0.4002312700000000   0.9425297600000000  0.2500000000000000  0.0884671700000000   0.6661065300000000  0.2500000000000000  0.0997687300000000   0.3338934700000000  0.7500000000000000  0.9002312700000000   0.6988798500000000  0.2500000000000000  0.9209455400000000   0.1988798500000000  0.2500000000000000  0.5790544600000000   0.3011201500000000  0.7500000000000000  0.0790544600000000   0.9327632700000000  0.2500000000000000  0.9174536700000000   0.0672367300000000  0.7500000000000000  0.0825463300000000   0.4327632700000000  0.2500000000000000  0.5825463300000000   0.5672367300000001  0.7500000000000000  0.4174536700000000   0.6803220700000000  0.2500000000000000  0.2710151200000000   0.3196779300000000  0.7500000000000000  0.7289848800000001   0.1803220700000000  0.2500000000000000  0.2289848800000000   0.8196779300000000  0.7500000000000000  0.7710151199999999   0.6870587300000000  0.2500000000000000  0.5654462400000000   0.3129412700000000  0.7500000000000000  0.4345537600000000   0.1870587300000000  0.2500000000000000  0.9345537600000000   0.8129412700000000  0.7500000000000000  0.0654462400000000   0.8011201500000000  0.7500000000000000  0.4209455400000000   0.0744985700000000  0.7500000000000000  0.7549558600000000   0.9255014300000000  0.2500000000000000  0.2450441400000000   0.4255014300000000  0.2500000000000000  0.2549558600000000   0.5744985700000000  0.7500000000000000  0.7450441400000001   0.9421651600000001  0.2500000000000000  0.5877177200000000   0.0578348400000000  0.7500000000000000  0.4122822800000000   0.4421651600000000  0.2500000000000000  0.9122822800000000   0.5578348399999999  0.7500000000000000  0.0877177200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     5     1 0.000 0.000 0.000