# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20ef25b6-a2d9-479b-a274-b63790d4320c/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 Hf3Tl2(CuSe4)2 / C2/m (12) / materials id 570700](https://mdr.nims.go.jp/datasets/d15a8b0b-b803-44f6-be13-344e05bd04e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <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>  64</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/POSCAR-unitcell Hf Tl Cu Se   1.0    14.4662776900000001    0.0000000000000000    0.0720828800000000     0.0000000000000000    3.7646345000000001    0.0000000000000000    -5.7947635200000001    0.0000000000000000   12.9142388399999994 Hf Tl Cu Se   6   4   4  16Direct   0.1589797600000000  0.5000000000000000  0.3785841800000000   0.8410202400000000  0.5000000000000000  0.6214158200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6589797600000000  0.0000000000000000  0.3785841800000000   0.3410202400000000  0.0000000000000000  0.6214158200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8394324800000000  0.5000000000000000  0.2035056900000000   0.1605675200000000  0.5000000000000000  0.7964943100000000   0.3394324800000000  0.0000000000000000  0.2035056900000000   0.6605675200000001  0.0000000000000000  0.7964943100000000   0.0466313900000000  0.0000000000000000  0.1970882200000000   0.9533686099999999  0.0000000000000000  0.8029117800000000   0.5466313900000002  0.5000000000000000  0.1970882200000000   0.4533686100000000  0.5000000000000000  0.8029117800000000   0.8921530900000000  0.0000000000000000  0.0439121400000000   0.0214123300000000  0.0000000000000000  0.3545867500000000   0.9785876700000000  0.0000000000000000  0.6454132500000000   0.1981106100000000  0.5000000000000000  0.5800821700000001   0.8018893900000000  0.5000000000000000  0.4199178300000000   0.3501377100000000  0.0000000000000000  0.8116140800000000   0.6498622900000000  0.0000000000000000  0.1883859200000000   0.1078469100000000  0.0000000000000000  0.9560878600000000   0.3921530900000000  0.5000000000000000  0.0439121400000000   0.5214123300000000  0.5000000000000000  0.3545867500000000   0.4785876700000000  0.5000000000000000  0.6454132500000000   0.6981106100000001  0.0000000000000000  0.5800821700000001   0.3018893900000000  0.0000000000000000  0.4199178300000000   0.8501377100000000  0.5000000000000000  0.8116140800000000   0.1498622900000000  0.5000000000000000  0.1883859200000000   0.6078469100000000  0.5000000000000000  0.9560878600000000vasp-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     1     5     2 0.000 0.000 0.000