# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7770b70d-b422-4739-badc-3bafc3a0418e/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 Yb(AlCl4)2 / I4_1/acd (142) / materials id 570106](https://mdr.nims.go.jp/datasets/b7f154d5-b0f8-4879-858d-7ab0e51e657a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Yb Al Cl   1.0    11.2864524399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2864524399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.3372405399999998 Yb Al Cl   8  16  64Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.4780743500000000  0.2500000000000000  0.3750000000000000   0.0219256500000000  0.7500000000000000  0.3750000000000000   0.2500000000000000  0.9780743500000000  0.1250000000000000   0.5219256500000000  0.7500000000000000  0.3750000000000000   0.2500000000000000  0.5219256500000000  0.6250000000000000   0.9780743500000000  0.2500000000000000  0.3750000000000000   0.2500000000000000  0.4780743500000000  0.1250000000000000   0.2500000000000000  0.0219256500000000  0.6250000000000000   0.9780743500000000  0.7500000000000000  0.8750000000000000   0.5219256500000000  0.2500000000000000  0.8750000000000000   0.7500000000000000  0.4780743500000000  0.6250000000000000   0.0219256500000000  0.2500000000000000  0.8750000000000000   0.7500000000000000  0.0219256500000000  0.1250000000000000   0.4780743500000000  0.7500000000000000  0.8750000000000000   0.7500000000000000  0.9780743500000000  0.6250000000000000   0.7500000000000000  0.5219256500000000  0.1250000000000000   0.9101013600000000  0.3764355400000000  0.6220903099999999   0.7187348900000000  0.9123909800000000  0.2145799000000000   0.3764355400000000  0.4101013600000000  0.3720903100000000   0.5898986399999999  0.8764355400000000  0.6220903099999999   0.2187348900000000  0.5876090199999999  0.2145799000000000   0.7812651100000000  0.4123909800000000  0.2145799000000000   0.9123909800000000  0.7812651100000000  0.4645799000000000   0.9123909800000000  0.7187348900000000  0.2854201000000000   0.5898986399999999  0.6235644600000000  0.1279096900000000   0.0898986400000000  0.6235644600000000  0.6220903099999999   0.1235644600000000  0.9101013600000000  0.3720903100000000   0.7187348900000000  0.5876090199999999  0.5354201000000001   0.2187348900000000  0.9123909800000000  0.5354201000000001   0.1235644600000000  0.5898986399999999  0.3779096900000000   0.8764355400000000  0.4101013600000000  0.3779096900000000   0.2812651100000000  0.0876090200000000  0.2145799000000000   0.8764355400000000  0.0898986400000000  0.3720903100000000   0.4123909800000000  0.7187348900000000  0.4645799000000000   0.5876090199999999  0.2812651100000000  0.4645799000000000   0.4123909800000000  0.7812651100000000  0.2854201000000000   0.0876090200000000  0.2187348900000000  0.4645799000000000   0.7812651100000000  0.0876090200000000  0.5354201000000001   0.4101013600000000  0.1235644600000000  0.6220903099999999   0.5876090199999999  0.2187348900000000  0.2854201000000000   0.3764355400000000  0.0898986400000000  0.3779096900000000   0.0898986400000000  0.8764355400000000  0.1279096900000000   0.6235644600000000  0.9101013600000000  0.3779096900000000   0.0876090200000000  0.2812651100000000  0.2854201000000000   0.6235644600000000  0.5898986399999999  0.3720903100000000   0.9101013600000000  0.1235644600000000  0.1279096900000000   0.4101013600000000  0.3764355400000000  0.1279096900000000   0.2812651100000000  0.4123909800000000  0.5354201000000001   0.4101013600000000  0.8764355400000000  0.1220903100000000   0.2187348900000000  0.4123909800000000  0.7145798999999999   0.8764355400000000  0.9101013600000000  0.8720903100000000   0.0898986400000000  0.3764355400000000  0.1220903100000000   0.7187348900000000  0.0876090200000000  0.7145798999999999   0.2812651100000000  0.9123909800000000  0.7145798999999999   0.4123909800000000  0.2812651100000000  0.9645799000000000   0.4123909800000000  0.2187348900000000  0.7854201000000001   0.0898986400000000  0.1235644600000000  0.6279096900000001   0.5898986399999999  0.1235644600000000  0.1220903100000000   0.6235644600000000  0.4101013600000000  0.8720903100000000   0.2187348900000000  0.0876090200000000  0.0354201000000000   0.7187348900000000  0.4123909800000000  0.0354201000000000   0.6235644600000000  0.0898986400000000  0.8779096900000000   0.3764355400000000  0.9101013600000000  0.8779096900000000   0.7812651100000000  0.5876090199999999  0.7145798999999999   0.3764355400000000  0.5898986399999999  0.8720903100000000   0.9123909800000000  0.2187348900000000  0.9645799000000000   0.0876090200000000  0.7812651100000000  0.9645799000000000   0.9123909800000000  0.2812651100000000  0.7854201000000001   0.5876090199999999  0.7187348900000000  0.9645799000000000   0.2812651100000000  0.5876090199999999  0.0354201000000000   0.9101013600000000  0.6235644600000000  0.1220903100000000   0.0876090200000000  0.7187348900000000  0.7854201000000001   0.8764355400000000  0.5898986399999999  0.8779096900000000   0.5898986399999999  0.3764355400000000  0.6279096900000001   0.1235644600000000  0.4101013600000000  0.8779096900000000   0.5876090199999999  0.7812651100000000  0.7854201000000001   0.1235644600000000  0.0898986400000000  0.8720903100000000   0.4101013600000000  0.6235644600000000  0.6279096900000001   0.9101013600000000  0.8764355400000000  0.6279096900000001   0.7812651100000000  0.9123909800000000  0.0354201000000000vasp-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