# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a9a95a3-a50b-4e52-9c43-384e8937b4a1/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 TlCuPSe3 / P2_1/c (14) / materials id 569129](https://mdr.nims.go.jp/datasets/18461428-f7ac-430f-8996-bad686fa2fef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>  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 = 479.242400     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 = 479.242400     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 Cu P Se   1.0     7.3706471599999999    0.0000000000000000   -0.0536069000000000     0.0000000000000000    9.2278020900000008    0.0000000000000000    -7.2625257400000001    0.0000000000000000    8.4945520499999994 Tl Cu P Se   4   4   4  12Direct   0.7376447900000001  0.0401901800000000  0.2538297800000000   0.2623552100000000  0.9598098200000000  0.7461702200000000   0.7376447900000001  0.4598098200000000  0.7538297800000000   0.2623552100000000  0.5401901800000000  0.2461702200000000   0.0814780700000000  0.8428803200000000  0.2714462700000000   0.0814780700000000  0.6571196800000000  0.7714462700000000   0.9185219300000000  0.3428803200000000  0.2285537300000000   0.9185219300000000  0.1571196800000000  0.7285537300000000   0.9251695800000000  0.8967955700000000  0.9306604100000000   0.0748304200000000  0.1032044300000000  0.0693395900000000   0.9251695800000000  0.6032044300000000  0.4306604100000000   0.0748304200000000  0.3967955700000000  0.5693395900000000   0.7600852499999999  0.7741895700000000  0.0105858700000000   0.6641431300000000  0.9725257400000000  0.6843248500000000   0.3358568700000000  0.4725257400000000  0.8156751500000000   0.7518171200000000  0.2767844700000000  0.4943736700000000   0.2481828800000000  0.7767844699999999  0.0056263300000000   0.3358568700000000  0.0274742600000000  0.3156751500000000   0.2399147500000000  0.2258104300000000  0.9894141300000000   0.2399147500000000  0.2741895700000000  0.4894141300000000   0.2481828800000000  0.7232155300000001  0.5056263300000000   0.7518171200000000  0.2232155300000000  0.9943736700000000   0.7600852499999999  0.7258104300000000  0.5105858700000000   0.6641431300000000  0.5274742600000000  0.1843248500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3     2     2 0.000 0.000 0.000