# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53a45822-07c4-48a2-8dcd-dd25dfcc37cf/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 Ba2CdSe3 / Pnma (62) / materials id 16870](https://mdr.nims.go.jp/datasets/8ef1c04f-e420-43b9-a7a7-b3057b71766c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 = 356.636800     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 Se Cd Ba   1.0     9.1961477600000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4797125700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.7973763200000015 Se Cd Ba  12   4   8Direct   0.9857664400000000  0.2500000000000000  0.0955936700000000   0.0142335600000000  0.7500000000000000  0.9044063300000000   0.4857664400000000  0.2500000000000000  0.4044063300000000   0.5142335600000000  0.7500000000000000  0.5955936700000000   0.1149111600000000  0.2500000000000000  0.5720212900000000   0.8850888400000000  0.7500000000000000  0.4279787100000000   0.6149111600000000  0.2500000000000000  0.9279787100000000   0.1888971100000000  0.7500000000000000  0.2779974900000000   0.3111028900000000  0.2500000000000000  0.7779974900000000   0.6888971100000000  0.7500000000000000  0.2220025100000000   0.8111028900000000  0.2500000000000000  0.7220025100000000   0.3850888400000000  0.7500000000000000  0.0720212900000000   0.1253731700000000  0.7500000000000000  0.1335264100000000   0.6253731700000000  0.7500000000000000  0.3664735900000000   0.8746268300000000  0.2500000000000000  0.8664735900000000   0.3746268300000000  0.2500000000000000  0.6335264100000000   0.7585470800000000  0.2500000000000000  0.5396446900000000   0.7414529200000000  0.7500000000000000  0.0396446900000000   0.2585470800000000  0.2500000000000000  0.9603553100000000   0.2414529200000000  0.7500000000000000  0.4603553100000000   0.4236564300000000  0.2500000000000000  0.2144276500000000   0.5763435700000000  0.7500000000000000  0.7855723500000000   0.9236564300000000  0.2500000000000000  0.2855723500000000   0.0763435700000000  0.7500000000000000  0.7144276500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     4     1 0.000 0.000 0.000