# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fec5286-293f-48c6-99f3-6bb7eead8321/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 TlBi(PSe3)2 / P2_1/c (14) / materials id 567864](https://mdr.nims.go.jp/datasets/3e0e0bcc-f306-4b55-b835-dd955f66692a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Tl Bi P Se   1.0    12.4580577699999999    0.0000000000000000    0.0316407900000000     0.0000000000000000    7.4162160400000001    0.0000000000000000    -4.8766889200000003    0.0000000000000000   11.1160752899999995 Tl Bi P Se   4   4   8  24Direct   0.0730787700000000  0.0729732100000000  0.8448779200000001   0.0730787700000000  0.4270267900000000  0.3448779200000000   0.9269212300000000  0.5729732100000000  0.6551220799999999   0.9269212300000000  0.9270267900000000  0.1551220800000000   0.6190977500000000  0.1403366900000000  0.3467743500000000   0.3809022500000000  0.6403366900000000  0.1532256500000000   0.6190977500000000  0.3596633100000000  0.8467743500000000   0.3809022500000000  0.8596633100000000  0.6532256500000000   0.2619932300000000  0.9085009600000000  0.3049471600000000   0.7380067699999999  0.4085009600000000  0.1950528400000000   0.2619932300000000  0.5914990400000000  0.8049471600000000   0.2621855900000000  0.1330062400000000  0.1810688400000000   0.7378144099999999  0.8669937599999999  0.8189311600000000   0.7378144099999999  0.6330062400000001  0.3189311600000000   0.7380067699999999  0.0914990400000000  0.6950528400000000   0.2621855900000000  0.3669937600000000  0.6810688400000000   0.8384482799999999  0.1921358800000000  0.3185559500000000   0.3881633300000000  0.3241116500000000  0.3089566900000000   0.8384482799999999  0.3078641200000000  0.8185559500000000   0.9141538500000000  0.7419306600000000  0.4034413900000000   0.0858461500000000  0.2580693400000000  0.5965586100000000   0.5533992200000000  0.3118294200000000  0.1120269800000000   0.8106964600000000  0.9831091199999999  0.5711819400000000   0.0858461500000000  0.2419306600000000  0.0965586100000000   0.1893035400000000  0.0168908800000000  0.4288180600000000   0.4466007800000000  0.6881705800000000  0.8879730200000000   0.9141538500000000  0.7580693400000000  0.9034413900000000   0.6700794400000001  0.5095433500000000  0.4455656500000000   0.6118366700000000  0.6758883500000000  0.6910433100000000   0.1893035400000000  0.4831091200000000  0.9288180600000000   0.5533992200000000  0.1881705800000000  0.6120269800000000   0.8106964600000000  0.5168908800000001  0.0711819400000000   0.3299205600000000  0.4904566500000000  0.5544343500000000   0.1615517200000000  0.8078641200000000  0.6814440500000001   0.4466007800000000  0.8118294200000000  0.3879730200000000   0.6118366700000000  0.8241116500000000  0.1910433100000000   0.3881633300000000  0.1758883500000000  0.8089566900000000   0.1615517200000000  0.6921358799999999  0.1814440500000000   0.6700794400000001  0.9904566500000000  0.9455656500000000   0.3299205600000000  0.0095433500000000  0.0544343500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     3     2 0.000 0.000 0.000