# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/993be31d-f1f7-4747-ae17-4e6998fd661d/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 Cs2DyCl5 / Pnma (62) / materials id 540695](https://mdr.nims.go.jp/datasets/168bfb45-cbfc-435a-87a5-b4977e452df4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  80</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 Cs Dy Cl   1.0     9.4340347300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3814749900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1121687999999992 Cs Dy Cl   8   4  20Direct   0.9702284700000000  0.2500000000000000  0.2091295500000000   0.0297715300000000  0.7500000000000000  0.7908704500000000   0.4702284700000000  0.2500000000000000  0.2908704500000000   0.5297715300000000  0.7500000000000000  0.7091295500000000   0.8309676600000000  0.7500000000000000  0.4154285100000000   0.1690323400000000  0.2500000000000000  0.5845714900000001   0.3309676600000000  0.7500000000000000  0.0845714900000000   0.6690323400000000  0.2500000000000000  0.9154285100000000   0.8174522200000001  0.7500000000000000  0.0653275100000000   0.1825477800000000  0.2500000000000000  0.9346724900000000   0.3174522200000000  0.7500000000000000  0.4346724900000000   0.6825477799999999  0.2500000000000000  0.5653275099999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6591546400000000  0.4922314300000000  0.1178677500000000   0.3408453600000000  0.9922314300000000  0.8821322500000000   0.1591546400000000  0.0077685700000000  0.3821322500000000   0.8408453600000000  0.5077685700000000  0.6178677500000000   0.3408453600000000  0.5077685700000000  0.8821322500000000   0.6591546400000000  0.0077685700000000  0.1178677500000000   0.8408453600000000  0.9922314300000000  0.6178677500000000   0.1591546400000000  0.4922314300000000  0.3821322500000000   0.7885888200000000  0.2500000000000000  0.4053881600000000   0.2114111800000000  0.7500000000000000  0.5946118400000000   0.2885888200000000  0.2500000000000000  0.0946118400000000   0.7114111800000000  0.7500000000000000  0.9053881600000000   0.9798974499999999  0.7500000000000000  0.2022708100000000   0.0201025500000000  0.2500000000000000  0.7977291900000000   0.4798974500000000  0.7500000000000000  0.2977291900000000   0.5201025500000001  0.2500000000000000  0.7022708100000000vasp-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     3     1 0.000 0.000 0.000