# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8613cd7-e311-4bc6-b8ec-5bd238a11c40/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 RbDy2Cl7 / Pnma (62) / materials id 28094](https://mdr.nims.go.jp/datasets/4f0068ae-2d91-4687-90c8-1249ac5f4501)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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>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 Cl Rb Dy   1.0    13.1175574800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8753844199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4677909600000003 Cl Rb Dy  28   4   8Direct   0.3702243000000000  0.4902785300000000  0.9609153000000000   0.6297756999999999  0.9902785300000000  0.0390847000000000   0.1297757000000000  0.5097214700000000  0.4609153000000000   0.8702243000000001  0.0097214700000000  0.5390847000000001   0.6297756999999999  0.5097214700000000  0.0390847000000000   0.3702243000000000  0.0097214700000000  0.9609153000000000   0.8702243000000001  0.4902785300000000  0.5390847000000001   0.1297757000000000  0.9902785300000000  0.4609153000000000   0.1225854500000000  0.5099734200000000  0.9223729100000000   0.8774145500000000  0.0099734200000000  0.0776270900000000   0.3774145500000000  0.4900265800000000  0.4223729100000000   0.6225854500000000  0.9900265800000000  0.5776270900000000   0.3918343500000000  0.7500000000000000  0.1891545900000000   0.6081656500000000  0.2500000000000000  0.8108454100000000   0.1081656500000000  0.2500000000000000  0.6891545900000000   0.8918343500000000  0.7500000000000000  0.3108454100000000   0.1751050900000000  0.9934208600000000  0.1932525500000000   0.8248949100000000  0.4934208600000000  0.8067474500000000   0.3248949100000000  0.0065791400000000  0.6932525500000000   0.6751050900000000  0.5065791399999999  0.3067474500000000   0.8248949100000000  0.0065791400000000  0.8067474500000000   0.1751050900000000  0.5065791399999999  0.1932525500000000   0.6751050900000000  0.9934208600000000  0.3067474500000000   0.3248949100000000  0.4934208600000000  0.6932525500000000   0.3774145500000000  0.0099734200000000  0.4223729100000000   0.6225854500000000  0.5099734200000000  0.5776270900000000   0.1225854500000000  0.9900265800000000  0.9223729100000000   0.8774145500000000  0.4900265800000000  0.0776270900000000   0.0409546100000000  0.7500000000000000  0.6968642199999999   0.9590453900000000  0.2500000000000000  0.3031357800000000   0.4590453900000000  0.2500000000000000  0.1968642200000000   0.5409546100000000  0.7500000000000000  0.8031357800000000   0.7472259700000000  0.7500000000000000  0.1564822300000000   0.2527740300000000  0.2500000000000000  0.8435177700000001   0.7527740300000000  0.2500000000000000  0.6564822299999999   0.2472259700000000  0.7500000000000000  0.3435177700000000   0.2380903100000000  0.7500000000000000  0.0400489400000000   0.7619096900000000  0.2500000000000000  0.9599510600000000   0.2619096900000000  0.2500000000000000  0.5400489399999999   0.7380903100000000  0.7500000000000000  0.4599510600000000vasp-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     3     2 0.000 0.000 0.000