# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb9f8419-4d31-48b7-8a27-20d54f9994ea/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 KTm2Cu3Se5 / Cmcm (63) / materials id 865972](https://mdr.nims.go.jp/datasets/bc3f8f22-8d0d-4d36-acb4-d5b7fdc56f74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  36</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  60</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 K Tm Cu Se   1.0     4.0251523599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0852788199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5162911200000018 K Tm Cu Se   4   8  12  20Direct   0.5000000000000000  0.4406800500000000  0.2500000000000000   0.0000000000000000  0.0593199500000000  0.7500000000000000   0.0000000000000000  0.9406800500000000  0.2500000000000000   0.5000000000000000  0.5593199500000000  0.7500000000000000   0.5000000000000000  0.3078012600000000  0.5928099200000000   0.0000000000000000  0.1921987400000000  0.0928099200000000   0.0000000000000000  0.1921987400000000  0.4071900800000000   0.5000000000000000  0.3078012600000000  0.9071900800000000   0.0000000000000000  0.8078012600000000  0.5928099200000000   0.5000000000000000  0.6921987400000000  0.0928099200000000   0.5000000000000000  0.6921987400000000  0.4071900800000000   0.0000000000000000  0.8078012600000000  0.9071900800000000   0.5000000000000000  0.0862825600000000  0.5264902900000000   0.0000000000000000  0.4137174400000000  0.0264902900000000   0.0000000000000000  0.4137174400000000  0.4735097100000000   0.5000000000000000  0.0862825600000000  0.9735097100000000   0.0000000000000000  0.3398678000000000  0.7500000000000000   0.5000000000000000  0.1601322000000000  0.2500000000000000   0.0000000000000000  0.5862825600000000  0.5264902900000000   0.5000000000000000  0.9137174400000000  0.0264902900000000   0.5000000000000000  0.9137174400000000  0.4735097100000000   0.0000000000000000  0.5862825600000000  0.9735097100000000   0.5000000000000000  0.8398677999999999  0.7500000000000000   0.0000000000000000  0.6601322000000001  0.2500000000000000   0.5000000000000000  0.2473936800000000  0.7500000000000000   0.0000000000000000  0.2526063200000000  0.2500000000000000   0.0000000000000000  0.4419278000000000  0.6203450600000000   0.5000000000000000  0.0580722000000000  0.1203450600000000   0.5000000000000000  0.0580722000000000  0.3796549400000000   0.0000000000000000  0.4419278000000000  0.8796549400000000   0.5000000000000000  0.3350915800000000  0.4267744900000000   0.0000000000000000  0.1649084200000000  0.9267744900000000   0.0000000000000000  0.1649084200000000  0.5732255100000000   0.5000000000000000  0.3350915800000000  0.0732255100000000   0.0000000000000000  0.7473936800000001  0.7500000000000000   0.5000000000000000  0.7526063199999999  0.2500000000000000   0.5000000000000000  0.9419278000000000  0.6203450600000000   0.0000000000000000  0.5580722000000000  0.1203450600000000   0.0000000000000000  0.5580722000000000  0.3796549400000000   0.5000000000000000  0.9419278000000000  0.8796549400000000   0.0000000000000000  0.8350915800000001  0.4267744900000000   0.5000000000000000  0.6649084199999999  0.9267744900000000   0.5000000000000000  0.6649084199999999  0.5732255100000000   0.0000000000000000  0.8350915800000001  0.0732255100000000vasp-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     5     1     1 0.000 0.000 0.000