# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abf3cf5d-ccfc-4592-8912-ba7e726e9084/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 Yb4Cl6O / P6_3mc (186) / materials id 554831](https://mdr.nims.go.jp/datasets/adbf6a80-1616-4f74-ba79-bfd516158599)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Yb Cl O   1.0     8.7640522000000001    0.0000000000000000    0.0000000000000000    -4.3820261000000000    7.5898918499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6229093499999996 Yb Cl O   8  12   2Direct   0.3333333300000000  0.6666666700000000  0.5701720500000000   0.3965442000000000  0.1982721000000000  0.4988753800000000   0.6034558000000000  0.8017278999999999  0.9988753800000000   0.1982721000000000  0.8017278999999999  0.9988753800000000   0.1982721000000000  0.3965442000000000  0.9988753800000000   0.8017278999999999  0.6034558000000000  0.4988753800000000   0.8017278999999999  0.1982721000000000  0.4988753800000000   0.6666666700000000  0.3333333300000000  0.0701720500000000   0.4654180300000000  0.5345819700000001  0.2880029200000000   0.8613090500000000  0.7226180900000000  0.1109734200000000   0.5345819700000001  0.4654180300000000  0.7880029200000001   0.4654180300000000  0.9308360600000000  0.2880029200000000   0.8613090500000000  0.1386909500000000  0.1109734200000000   0.5345819700000001  0.0691639400000000  0.7880029200000001   0.9308360600000000  0.4654180300000000  0.7880029200000001   0.0691639400000000  0.5345819700000001  0.2880029200000000   0.2773819100000000  0.1386909500000000  0.1109734200000000   0.1386909500000000  0.8613090500000000  0.6109734200000000   0.1386909500000000  0.2773819100000000  0.6109734200000000   0.7226180900000000  0.8613090500000000  0.6109734200000000   0.3333333300000000  0.6666666700000000  0.8947727500000000   0.6666666700000000  0.3333333300000000  0.3947727500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     3 0.000 0.000 0.000