# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/348749b1-460a-4a96-837f-82c6169cb24d/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 TlPAuSe3 / C2/m (12) / materials id 569287](https://mdr.nims.go.jp/datasets/ca3cbf67-2d21-4ff2-b5a4-3436ba07bcac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl P Au Se   1.0    12.0538958300000001    0.0000000000000000   -0.4276210200000000     0.0000000000000000    7.1244340800000003    0.0000000000000000    -4.3182041900000003    0.0000000000000000    7.1822121900000004 Tl P Au Se   4   4   4  12Direct   0.2827973300000000  0.0000000000000000  0.7185682900000000   0.2172026700000000  0.5000000000000000  0.2814317100000000   0.7827973300000000  0.5000000000000000  0.7185682900000000   0.7172026700000000  0.0000000000000000  0.2814317100000000   0.5367856400000000  0.5000000000000000  0.1547752200000000   0.9632143600000000  0.0000000000000000  0.8452247800000000   0.0367856400000000  0.0000000000000000  0.1547752200000000   0.4632143600000000  0.5000000000000000  0.8452247800000000   0.5000000000000000  0.7238832100000000  0.5000000000000000   0.0000000000000000  0.7761167900000000  0.5000000000000000   0.0000000000000000  0.2238832100000000  0.5000000000000000   0.5000000000000000  0.2761167900000000  0.5000000000000000   0.7480817700000000  0.0000000000000000  0.6777591900000000   0.5600558099999999  0.2421803400000000  0.8264098100000000   0.7519182300000000  0.5000000000000000  0.3222408100000000   0.9399441900000000  0.2578196600000000  0.1735901900000000   0.0600558100000000  0.2578196600000000  0.8264098100000000   0.4399441900000000  0.2421803400000000  0.1735901900000000   0.2480817700000000  0.5000000000000000  0.6777591900000000   0.0600558100000000  0.7421803400000000  0.8264098100000000   0.2519182300000000  0.0000000000000000  0.3222408100000000   0.4399441900000000  0.7578196600000000  0.1735901900000000   0.5600558099999999  0.7578196600000000  0.8264098100000000   0.9399441900000000  0.7421803400000000  0.1735901900000000vasp-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     3 0.000 0.000 0.000