# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ddfac26e-45b8-434d-bd55-2aaf4ef6b9c1/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 / P3_221 (154) / materials id 569030](https://mdr.nims.go.jp/datasets/c1cbc6e6-b565-4298-8322-a7dd4be10641)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  18</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be Cl   1.0    11.2962088000000005    0.0000000000000000    0.0000000000000000    -5.6481043800000004    9.7828037800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2370171800000005 Be Cl   9  18Direct   0.7397954200000000  0.4442397700000000  0.1927201800000000   0.2955556500000000  0.5557602300000000  0.1406131500000000   0.7044443499999999  0.2602045800000000  0.5260535200000001   0.5945916600000001  0.5945916600000001  0.0000000000000000   0.4442397700000000  0.7397954200000000  0.8072798200000000   0.5557602300000000  0.2955556500000000  0.8593868500000000   0.0000000000000000  0.4054083400000000  0.3333333300000000   0.2602045800000000  0.7044443499999999  0.4739464800000000   0.4054083400000000  0.0000000000000000  0.6666666700000000   0.4567672300000000  0.9210253800000000  0.8568439100000000   0.5357418600000000  0.0789746200000000  0.4764894300000000   0.8551534800000000  0.2300715500000000  0.4363515900000000   0.7221364299999999  0.2932658000000000  0.7680705300000000   0.1448465200000000  0.3749180800000000  0.2303150700000000   0.2932658000000000  0.7221364299999999  0.2319294700000000   0.4642581400000000  0.5432327699999999  0.1901772400000000   0.4288706300000000  0.7067342000000000  0.5652628100000000   0.0789746200000000  0.5357418600000000  0.5235105700000000   0.9210253800000000  0.4567672300000000  0.1431560900000000   0.2778635700000000  0.5711293700000000  0.8985961400000000   0.7699284500000000  0.6250819200000000  0.1030182600000000   0.7067342000000000  0.4288706300000000  0.4347371900000000   0.2300715500000000  0.8551534800000000  0.5636484100000000   0.5711293700000000  0.2778635700000000  0.1014038600000000   0.5432327699999999  0.4642581400000000  0.8098227600000000   0.6250819200000000  0.7699284500000000  0.8969817400000000   0.3749180800000000  0.1448465200000000  0.7696849299999999vasp-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     2 0.000 0.000 0.000