# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c2f264f-ae7a-41eb-b45d-dcfcb6218a75/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 YAgSe2 / Cm (8) / materials id 676284](https://mdr.nims.go.jp/datasets/b880caf2-e09a-485e-95ce-70fb5a01f7ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</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 = 387.224500     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 = 387.224500     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 Y Ag Se   1.0    12.9149951099999996    0.0000000000000000   -0.2511306000000000     0.0000000000000000    5.4986075799999998    0.0000000000000000    -2.4451785099999999    0.0000000000000000    5.1870583799999999 Y Ag Se   4   4   8Direct   0.9990495700000001  0.0000000000000000  0.0557259700000000   0.2508325800000000  0.5000000000000000  0.3074915700000000   0.4990495700000000  0.5000000000000000  0.0557259700000000   0.7508325800000000  0.0000000000000000  0.3074915700000000   0.5022708299999998  0.0000000000000000  0.4309437900000000   0.2471028500000000  0.0000000000000000  0.6757793599999999   0.0022708300000000  0.5000000000000000  0.4309437900000000   0.7471028500000000  0.5000000000000000  0.6757793599999999   0.2543662900000000  0.5000000000000000  0.7940933100000001   0.2417580600000000  0.0000000000000000  0.2128014500000000   0.4955372400000000  0.5000000000000000  0.5352839000000000   0.0081362000000000  0.5000000000000000  0.9792026500000000   0.7543662900000000  0.0000000000000000  0.7940933100000001   0.7417580600000000  0.5000000000000000  0.2128014500000000   0.9955372400000000  0.0000000000000000  0.5352839000000000   0.5081362000000000  0.0000000000000000  0.9792026500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     4 0.000 0.000 0.000