# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7457e5fa-b2af-4c5c-9204-ec14d22d4645/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 Rb2Ag(AsSe2)3 / P2_1/c (14) / materials id 541916](https://mdr.nims.go.jp/datasets/133bf472-c3b0-42a2-88f9-b38db635f9ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</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/POSCAR-unitcell Rb Ag As Se   1.0    12.4735626899999996    0.0000000000000000   -0.0044580600000000     0.0000000000000000    7.7275623400000004    0.0000000000000000   -10.8290375300000008    0.0000000000000000   14.3056264399999993 Rb Ag As Se   8   4  12  24Direct   0.4175710900000000  0.1091642600000000  0.7660336900000000   0.5824289100000000  0.6091642600000000  0.7339663100000000   0.5824289100000000  0.8908357400000000  0.2339663100000000   0.4175710900000000  0.3908357400000000  0.2660336900000000   0.2193762000000000  0.6257307100000000  0.3890373200000000   0.7806238000000000  0.1257307100000000  0.1109626800000000   0.7806238000000000  0.3742692900000000  0.6109626800000000   0.2193762000000000  0.8742692900000000  0.8890373200000000   0.4711683700000000  0.0004929800000000  0.5734481900000000   0.5288316300000000  0.5004929800000000  0.9265518100000000   0.5288316300000000  0.9995070200000000  0.4265518100000000   0.4711683700000000  0.4995070200000000  0.0734481900000000   0.7786101100000000  0.9163753600000000  0.6493555300000000   0.2213898900000000  0.4163753600000000  0.8506444700000000   0.2213898900000000  0.0836246400000000  0.3506444700000000   0.7786101100000000  0.5836246400000000  0.1493555300000000   0.8385793400000000  0.0502541500000000  0.8649610000000000   0.1614206600000000  0.5502541500000000  0.6350390000000000   0.1614206600000000  0.9497458500000000  0.1350390000000000   0.8385793400000000  0.4497458500000000  0.3649610000000000   0.8912242700000000  0.6670830000000000  0.0025398900000000   0.1087757300000000  0.1670830000000000  0.4974601100000000   0.1087757300000000  0.3329170000000000  0.9974601100000000   0.8912242700000000  0.8329170000000000  0.5025398900000000   0.9598290200000000  0.7670283800000000  0.6589226300000000   0.0401709800000000  0.2670283800000000  0.8410773700000000   0.0401709800000000  0.2329716200000000  0.3410773700000000   0.9598290200000000  0.7329716200000000  0.1589226300000000   0.4143902700000000  0.2629440900000000  0.4523611400000000   0.5856097300000001  0.7629440900000000  0.0476388600000000   0.5856097300000001  0.7370559100000000  0.5476388599999999   0.4143902700000000  0.2370559100000000  0.9523611400000001   0.8844319600000000  0.7944984600000000  0.8049930800000000   0.1155680400000000  0.2944984600000000  0.6950069200000000   0.1155680400000000  0.2055015400000000  0.1950069200000000   0.8844319600000000  0.7055015400000000  0.3049930800000000   0.6540115700000000  0.1761451300000000  0.7254867800000000   0.3459884300000000  0.6761451300000000  0.7745132200000000   0.3459884300000000  0.8238548700000000  0.2745132200000000   0.6540115700000000  0.3238548700000000  0.2254867800000000   0.7227020300000000  0.8976724800000000  0.9178670400000000   0.2772979700000000  0.3976724800000000  0.5821329600000000   0.2772979700000000  0.1023275200000000  0.0821329600000000   0.7227020300000000  0.6023275200000000  0.4178670400000000   0.2451069200000000  0.9197044500000000  0.5433967700000000   0.7548930800000000  0.4197044500000000  0.9566032300000000   0.7548930800000000  0.0802955500000000  0.4566032300000000   0.2451069200000000  0.5802955500000000  0.0433967700000000vasp-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     2     1 0.000 0.000 0.000