# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79326e42-daa8-4d34-b253-a4bfb873990c/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 Y3CuGeSe7 / P6_3 (173) / materials id 17916](https://mdr.nims.go.jp/datasets/55810849-9c45-4831-b366-518ebd830d9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Cu Ge Se Y   1.0    10.2030606400000003   -0.0000000700000000    0.0000000000000000    -5.1015302699999996    8.8361097599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9607974500000003 Cu Ge Se Y   2   2  14   6Direct   0.0000000000000000  0.0000000000000000  0.7059655600000000   0.0000000000000000  0.0000000000000000  0.2059655600000000   0.3333333300000000  0.6666666700000000  0.8283614300000000   0.6666666700000000  0.3333333300000000  0.3283614300000000   0.0912698900000000  0.5754758200000001  0.9961037700000001   0.5754758200000001  0.4842059300000000  0.4961037700000000   0.4842059300000000  0.9087301100000000  0.9961037700000001   0.5157940700000000  0.0912698900000000  0.4961037700000000   0.4245241800000000  0.5157940700000000  0.9961037700000001   0.9087301100000000  0.4245241800000000  0.4961037700000000   0.6666666700000000  0.3333333300000000  0.9373898800000000   0.3333333300000000  0.6666666700000000  0.4373898800000000   0.7374261300000000  0.8377944500000000  0.7209747000000000   0.8996316700000000  0.7374261300000000  0.2209747000000000   0.8377944500000000  0.1003683300000000  0.2209747000000000   0.1622055500000000  0.8996316700000000  0.7209747000000000   0.1003683300000000  0.2625738700000000  0.7209747000000000   0.2625738700000000  0.1622055500000000  0.2209747000000000   0.2223434600000000  0.8669362899999999  0.2460159100000000   0.3554071700000000  0.2223434600000000  0.7460159100000000   0.8669362899999999  0.6445928300000000  0.7460159100000000   0.1330637100000000  0.3554071700000000  0.2460159100000000   0.6445928300000000  0.7776565400000000  0.2460159100000000   0.7776565400000000  0.1330637100000000  0.7460159100000000vasp-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     2     2     3 0.000 0.000 0.000