# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/653cb7ee-d692-4774-9eca-e14926f3e880/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 K2Y4Cu4Se9 / C2/m (12) / materials id 867371](https://mdr.nims.go.jp/datasets/13bc3148-5b89-458d-b619-5b51dee034f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  54</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 Y Cu Se   1.0    14.0879895800000003    0.0000000000000000    0.0395271100000000     0.0000000000000000    4.0548403500000001    0.0000000000000000    -5.3512379499999998    0.0000000000000000   15.2902047700000008 K Y Cu Se   4   8   8  18Direct   0.5329306600000000  0.5000000000000000  0.2702680900000000   0.4670693400000000  0.5000000000000000  0.7297319099999999   0.0329306600000000  0.0000000000000000  0.2702680900000000   0.9670693400000000  0.0000000000000000  0.7297319099999999   0.2312572900000000  0.0000000000000000  0.1026413500000000   0.3451249800000000  0.0000000000000000  0.4439283700000000   0.6548750200000000  0.0000000000000000  0.5560716299999999   0.7687427099999999  0.0000000000000000  0.8973586500000000   0.7312572900000001  0.5000000000000000  0.1026413500000000   0.8451249800000000  0.5000000000000000  0.4439283700000000   0.1548750200000000  0.5000000000000000  0.5560716299999999   0.2687427100000000  0.5000000000000000  0.8973586500000000   0.4236500900000000  0.0000000000000000  0.0279478500000000   0.2585738700000000  0.5000000000000000  0.2694783400000000   0.7414261300000000  0.5000000000000000  0.7305216600000000   0.5763499100000000  0.0000000000000000  0.9720521500000000   0.9236500900000000  0.5000000000000000  0.0279478500000000   0.7585738700000000  0.0000000000000000  0.2694783400000000   0.2414261300000000  0.0000000000000000  0.7305216600000000   0.0763499100000000  0.5000000000000000  0.9720521500000000   0.3659198700000000  0.5000000000000000  0.0786947400000000   0.1052411900000000  0.5000000000000000  0.1302644600000000   0.3555876800000000  0.0000000000000000  0.2765495200000000   0.1984108600000000  0.5000000000000000  0.3948219000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8015891400000000  0.5000000000000000  0.6051781000000001   0.6444123200000000  0.0000000000000000  0.7234504800000000   0.8947588100000000  0.5000000000000000  0.8697355400000000   0.6340801300000001  0.5000000000000000  0.9213052600000000   0.8659198700000000  0.0000000000000000  0.0786947400000000   0.6052411900000000  0.0000000000000000  0.1302644600000000   0.8555876800000000  0.5000000000000000  0.2765495200000000   0.6984108600000001  0.0000000000000000  0.3948219000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3015891400000000  0.0000000000000000  0.6051781000000001   0.1444123200000000  0.5000000000000000  0.7234504800000000   0.3947588100000000  0.0000000000000000  0.8697355400000000   0.1340801300000000  0.0000000000000000  0.9213052600000000vasp-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     1 0.000 0.000 0.000