# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed96663b-9978-47e7-8024-8b8fa6cec28d/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 Y2Cl3 / C2/m (12) / materials id 27678](https://mdr.nims.go.jp/datasets/e3027713-83d1-4706-85e0-064d25f79495)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Cl Y   1.0    15.0353286799999992    0.0000000000000000    0.0801974600000000     0.0000000000000000    3.7976661799999998    0.0000000000000000    -4.8554494300000002    0.0000000000000000    8.8236889099999996 Cl Y  12   8Direct   0.9530983300000000  0.0000000000000000  0.2646461500000000   0.0469016700000000  0.0000000000000000  0.7353538500000000   0.2695265600000000  0.5000000000000000  0.8810348500000000   0.7304734399999999  0.5000000000000000  0.1189651500000000   0.8421702000000000  0.5000000000000000  0.4927428800000000   0.1578298000000000  0.5000000000000000  0.5072571200000000   0.4530983300000000  0.5000000000000000  0.2646461500000000   0.5469016700000000  0.5000000000000000  0.7353538500000000   0.7695265600000000  0.0000000000000000  0.8810348500000000   0.2304734400000000  0.0000000000000000  0.1189651500000000   0.3421702000000000  0.0000000000000000  0.4927428800000000   0.6578298000000000  0.0000000000000000  0.5072571200000000   0.1388251100000000  0.0000000000000000  0.2922403300000000   0.8611748900000000  0.0000000000000000  0.7077596700000000   0.9107290600000000  0.5000000000000000  0.0502306900000000   0.0892709400000000  0.5000000000000000  0.9497693100000000   0.6388251100000000  0.5000000000000000  0.2922403300000000   0.3611748900000000  0.5000000000000000  0.7077596700000000   0.4107290600000000  0.0000000000000000  0.0502306900000000   0.5892709400000000  0.0000000000000000  0.9497693100000000vasp-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     1     5     2 0.000 0.000 0.000