# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fbd6d4f7-9de2-4e67-bf5c-a8f9585f588c/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 BeCl2 / I4_1/acd (142) / materials id 570974](https://mdr.nims.go.jp/datasets/41798add-424e-4595-91e4-5814bb13aae6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Be Cl   1.0    10.8937935800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8937935800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9075843900000002 Be Cl  32  64Direct   0.8749324700000000  0.0806184300000000  0.5639101200000001   0.1250675300000000  0.9193815700000000  0.5639101200000001   0.9193815700000000  0.8749324700000000  0.4360898800000000   0.0806184300000000  0.6250675299999999  0.8139101200000000   0.5806184300000000  0.8749324700000000  0.8139101200000000   0.6250675299999999  0.0806184300000000  0.6860898799999999   0.3749324700000000  0.9193815700000000  0.6860898799999999   0.6250675299999999  0.5806184300000000  0.5639101200000001   0.1250675300000000  0.4193815700000000  0.6860898799999999   0.4193815700000000  0.1250675300000000  0.8139101200000000   0.0806184300000000  0.1250675300000000  0.4360898800000000   0.3749324700000000  0.4193815700000000  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0.5000000000000000  0.5000000000000000  0.1317586200000000   0.2500000000000000  0.1752334500000000  0.1250000000000000   0.5439172299999999  0.7881131100000001  0.2496450700000000   0.5000000000000000  0.0000000000000000  0.8817586200000000   0.0439172300000000  0.2118868900000000  0.0003549300000000   0.4560827700000000  0.2118868900000000  0.2496450700000000   0.7118868899999999  0.5439172299999999  0.9996450700000000   0.0439172300000000  0.7118868899999999  0.2496450700000000   0.7500000000000000  0.3247665500000000  0.1250000000000000   0.6752334500000000  0.7500000000000000  0.8750000000000000   0.9560827700000000  0.7881131100000001  0.0003549300000000   0.7118868899999999  0.0439172300000000  0.2503549300000000   0.5439172299999999  0.2881131100000000  0.0003549300000000   0.0000000000000000  0.0000000000000000  0.1317586200000000   0.7881131100000001  0.0439172300000000  0.9996450700000000   0.9560827700000000  0.2881131100000000  0.2496450700000000   0.0000000000000000  0.0000000000000000  0.3682413800000000   0.7500000000000000  0.8247665500000000  0.1250000000000000   0.0000000000000000  0.5000000000000000  0.1182413800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1 0.000 0.000 0.000