# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1dc2824e-c8c5-489b-b48c-834f9e90f753/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 CsAs2Se3 / Pnma (62) / materials id 645172](https://mdr.nims.go.jp/datasets/ab0cecd5-204a-483c-8a12-7a0f68404394)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</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 = 375.246300     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 Cs As Se   1.0    14.4569229299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4501136900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1649367900000005 Cs As Se   8  16  24Direct   0.0921323800000000  0.2500000000000000  0.9149229700000000   0.5921323800000000  0.2500000000000000  0.5850770300000000   0.9078676200000000  0.7500000000000000  0.0850770300000000   0.9234509900000000  0.2500000000000000  0.5974299100000000   0.4234509900000000  0.2500000000000000  0.9025700900000000   0.5765490099999999  0.7500000000000000  0.0974299100000000   0.0765490100000000  0.7500000000000000  0.4025700900000000   0.4078676200000000  0.7500000000000000  0.4149229700000000   0.7434861800000000  0.4175532400000000  0.2238612300000000   0.4896128000000000  0.7500000000000000  0.7245658400000000   0.2147241900000000  0.2500000000000000  0.5689735200000000   0.9896128000000000  0.7500000000000000  0.7754341600000000   0.7565138200000000  0.9175532400000000  0.7238612300000000   0.2565138200000000  0.5824467600000001  0.7761387700000000   0.2434861800000000  0.4175532400000000  0.2761387700000000   0.5103872000000000  0.2500000000000000  0.2754341600000000   0.7565138200000000  0.5824467600000001  0.7238612300000000   0.2434861800000000  0.0824467600000000  0.2761387700000000   0.7147241900000000  0.2500000000000000  0.9310264800000000   0.0103872000000000  0.2500000000000000  0.2245658400000000   0.7852758100000000  0.7500000000000000  0.4310264800000000   0.2565138200000000  0.9175532400000000  0.7761387700000000   0.2852758100000000  0.7500000000000000  0.0689735200000000   0.7434861800000000  0.0824467600000000  0.2238612300000000   0.1126503500000000  0.2500000000000000  0.4254491000000000   0.1381736600000000  0.9885847200000000  0.6436091700000000   0.1116971000000000  0.0094863900000000  0.1626089900000000   0.6116971000000000  0.4905136100000000  0.3373910100000000   0.8883029000000000  0.5094863900000000  0.8373910099999999   0.8618263400000000  0.4885847200000000  0.3563908300000000   0.3883029000000000  0.5094863900000000  0.6626089900000001   0.6381736600000000  0.5114152800000000  0.8563908300000000   0.8959075700000000  0.2500000000000000  0.0936449500000000   0.3618263400000000  0.0114152800000000  0.1436091700000000   0.3873496500000000  0.7500000000000000  0.9254491000000000   0.6116971000000000  0.0094863900000000  0.3373910100000000   0.6126503500000000  0.2500000000000000  0.0745509000000000   0.8618263400000000  0.0114152800000000  0.3563908300000000   0.6381736600000000  0.9885847200000000  0.8563908300000000   0.6040924300000000  0.7500000000000000  0.5936449500000001   0.3959075700000000  0.2500000000000000  0.4063550500000000   0.1040924300000000  0.7500000000000000  0.9063550499999999   0.1116971000000000  0.4905136100000000  0.1626089900000000   0.3883029000000000  0.9905136100000000  0.6626089900000001   0.1381736600000000  0.5114152800000000  0.6436091700000000   0.8873496500000000  0.7500000000000000  0.5745509000000000   0.3618263400000000  0.4885847200000000  0.1436091700000000   0.8883029000000000  0.9905136100000000  0.8373910099999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3     1 0.000 0.000 0.000