# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88e22bdd-8177-46f1-9d62-983cc4b3d240/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 CsBi3Se5 / Pnma (62) / materials id 567928](https://mdr.nims.go.jp/datasets/0074f3e9-74d4-46a4-a9b8-de7ba8791cb2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  36</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  60</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 = 286.413400     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 Bi Se   1.0    22.5826312000000016    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1406275299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3598687999999992 Cs Bi Se   4  12  20Direct   0.7867477300000000  0.2500000000000000  0.9899221400000000   0.7132522700000000  0.7500000000000000  0.4899221400000000   0.2132522700000000  0.7500000000000000  0.0100778600000000   0.2867477300000000  0.2500000000000000  0.5100778600000000   0.6219888099999999  0.7500000000000000  0.8033155800000000   0.0734272000000000  0.2500000000000000  0.4081331100000000   0.3780111900000000  0.2500000000000000  0.1966844200000000   0.9265728000000000  0.7500000000000000  0.5918668899999999   0.5734272000000000  0.2500000000000000  0.0918668900000000   0.4752992700000000  0.2500000000000000  0.6362637000000000   0.8780111900000001  0.2500000000000000  0.3033155800000000   0.9752992700000001  0.2500000000000000  0.8637363000000000   0.4265728000000000  0.7500000000000000  0.9081331100000000   0.1219888100000000  0.7500000000000000  0.6966844200000000   0.5247007299999999  0.7500000000000000  0.3637363000000000   0.0247007300000000  0.7500000000000000  0.1362637000000000   0.1985227300000000  0.2500000000000000  0.7531984000000000   0.4797032900000000  0.7500000000000000  0.1388911900000000   0.6117444000000001  0.2500000000000000  0.3062946100000000   0.5630231500000000  0.7500000000000000  0.5846503700000000   0.9369768500000000  0.2500000000000000  0.0846503700000000   0.0630231500000000  0.7500000000000000  0.9153496300000000   0.4369768500000000  0.2500000000000000  0.4153496300000000   0.5202967100000000  0.2500000000000000  0.8611088099999999   0.9797032900000000  0.7500000000000000  0.3611088100000000   0.3014772700000000  0.7500000000000000  0.2531984000000000   0.8451365300000000  0.2500000000000000  0.5273603900000000   0.3451365300000000  0.2500000000000000  0.9726396100000000   0.8882556000000000  0.7500000000000000  0.8062946100000000   0.1548634700000000  0.7500000000000000  0.4726396100000000   0.1117444000000000  0.2500000000000000  0.1937053900000000   0.6985227300000000  0.2500000000000000  0.7468016000000000   0.6548634700000000  0.7500000000000000  0.0273603900000000   0.8014772700000000  0.7500000000000000  0.2468016000000000   0.3882556000000000  0.7500000000000000  0.6937053900000000   0.0202967100000000  0.2500000000000000  0.6388911900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2 0.000 0.000 0.000