# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/294980c3-0f7b-4698-be3b-a2d3cb209d35/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 Cs3BiSe3 / P2_13 (198) / materials id 581738](https://mdr.nims.go.jp/datasets/a3c042f9-0e45-4b4c-b149-ab52d1907950)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     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>   4</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Bi Se   1.0    10.5339573099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5339573099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5339573099999999 Cs Bi Se  12   4  12Direct   0.1783155100000000  0.6783155100000000  0.8216844900000000   0.3114191300000000  0.6885808700000000  0.1885808700000000   0.9297244600000000  0.4297244600000000  0.0702755400000000   0.8114191300000000  0.8114191300000000  0.8114191300000000   0.4297244600000000  0.0702755400000000  0.9297244600000000   0.6783155100000000  0.8216844900000000  0.1783155100000000   0.5702755400000000  0.5702755400000000  0.5702755400000000   0.8216844900000000  0.1783155100000000  0.6783155100000000   0.6885808700000000  0.1885808700000000  0.3114191300000000   0.0702755400000000  0.9297244600000000  0.4297244600000000   0.1885808700000000  0.3114191300000000  0.6885808700000000   0.3216844900000000  0.3216844900000000  0.3216844900000000   0.5291814500000001  0.4708185500000000  0.9708185499999999   0.0291814500000000  0.0291814500000000  0.0291814500000000   0.9708185499999999  0.5291814500000001  0.4708185500000000   0.4708185500000000  0.9708185499999999  0.5291814500000001   0.2887417700000000  0.3946344200000000  0.9975183200000000   0.7887417700000000  0.1053655800000000  0.0024816800000000   0.7112582300000000  0.8946344200000000  0.5024816800000000   0.9975183200000000  0.2887417700000000  0.3946344200000000   0.8946344200000000  0.5024816800000000  0.7112582300000000   0.1053655800000000  0.0024816800000000  0.7887417700000000   0.2112582300000000  0.6053655800000000  0.4975183200000000   0.3946344200000000  0.9975183200000000  0.2887417700000000   0.6053655800000000  0.4975183200000000  0.2112582300000000   0.5024816800000000  0.7112582300000000  0.8946344200000000   0.0024816800000000  0.7887417700000000  0.1053655800000000   0.4975183200000000  0.2112582300000000  0.6053655800000000vasp-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     2     2     2 0.000 0.000 0.000