# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86b06701-c6af-4f54-addb-6d6c0a29e65e/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 Cs(BH)6 / Fm-3 (202) / materials id 24136](https://mdr.nims.go.jp/datasets/e532c423-010b-4126-a3ab-9b41d4ce04c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H B Cs   1.0    11.0388516899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0388516899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0388516899999996 H B Cs  48  48   8Direct   0.0000000000000000  0.7237059100000001  0.1371578400000000   0.0000000000000000  0.7237059100000001  0.8628421600000000   0.1371578400000000  0.5000000000000000  0.2237059100000000   0.7237059100000001  0.6371578400000000  0.5000000000000000   0.8628421600000000  0.5000000000000000  0.7762940899999999   0.1371578400000000  0.5000000000000000  0.7762940899999999   0.2762940900000000  0.6371578400000000  0.5000000000000000   0.2762940900000000  0.8628421600000000  0.0000000000000000   0.8628421600000000  0.5000000000000000  0.2237059100000000   0.0000000000000000  0.7762940899999999  0.6371578400000000   0.0000000000000000  0.7762940899999999  0.3628421600000000   0.7237059100000001  0.8628421600000000  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0.3699654800000000  0.5802071300000000   0.5000000000000000  0.3699654800000000  0.4197928700000000   0.1300345200000000  0.4197928700000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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