# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bca2c04d-f209-44dc-b05a-828acce522e5/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 CsBe2F5 / P4_132 (213) / materials id 27192](https://mdr.nims.go.jp/datasets/2f7a0727-edbe-41fa-8e8c-6762558b8079)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  20</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Be F   1.0     7.9095717399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9095717399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9095717399999996 Cs Be F   4   8  20Direct   0.8750000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.6250000000000000  0.1250000000000000   0.6040950899999999  0.6040950899999999  0.6040950899999999   0.8540950899999999  0.6459049100000001  0.3540950900000000   0.3540950900000000  0.8540950899999999  0.6459049100000001   0.6459049100000001  0.3540950900000000  0.8540950899999999   0.8959049100000001  0.3959049100000000  0.1040950900000000   0.1040950900000000  0.8959049100000001  0.3959049100000000   0.3959049100000000  0.1040950900000000  0.8959049100000001   0.1459049100000000  0.1459049100000000  0.1459049100000000   0.4952467600000000  0.4952467600000000  0.4952467600000000   0.7452467600000000  0.7547532400000000  0.2452467600000000   0.2452467600000000  0.7452467600000000  0.7547532400000000   0.7547532400000000  0.2452467600000000  0.7452467600000000   0.0047532400000000  0.5047532400000000  0.9952467600000000   0.9952467600000000  0.0047532400000000  0.5047532400000000   0.5047532400000000  0.9952467600000000  0.0047532400000000   0.2547532400000000  0.2547532400000000  0.2547532400000000   0.6250000000000000  0.5421155300000000  0.7921155300000000   0.8750000000000000  0.4578844700000000  0.2921155300000000   0.3750000000000000  0.0421155300000000  0.7078844700000000   0.5421155300000000  0.7921155300000000  0.6250000000000000   0.4578844700000000  0.2921155300000000  0.8750000000000000   0.7078844700000000  0.3750000000000000  0.0421155300000000   0.7921155300000000  0.6250000000000000  0.5421155300000000   0.9578844700000000  0.2078844700000000  0.1250000000000000   0.2921155300000000  0.8750000000000000  0.4578844700000000   0.2078844700000000  0.1250000000000000  0.9578844700000000   0.0421155300000000  0.7078844700000000  0.3750000000000000   0.1250000000000000  0.9578844700000000  0.2078844700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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