# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc2c5fb7-74b5-4412-91f4-092dd70687f5/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 RbEr2Cu3Se5 / Cmcm (63) / materials id 16884](https://mdr.nims.go.jp/datasets/cb780c15-945d-45f9-8b63-cdf876f3bbd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  60</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Se Rb Er   1.0     4.0412738600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2140917200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.7250164699999999 Cu Se Rb Er  12  20   4   8Direct   0.0000000000000000  0.0855805500000000  0.0280238000000000   0.5000000000000000  0.4144194500000000  0.9719762000000000   0.5000000000000000  0.4144194500000000  0.5280237999999999   0.0000000000000000  0.0855805500000000  0.4719762000000000   0.5000000000000000  0.3421098400000000  0.2500000000000000   0.0000000000000000  0.1578901600000000  0.7500000000000000   0.5000000000000000  0.5855805500000000  0.0280238000000000   0.0000000000000000  0.9144194500000000  0.9719762000000000   0.0000000000000000  0.9144194500000000  0.5280237999999999   0.5000000000000000  0.5855805500000000  0.4719762000000000   0.0000000000000000  0.8421098400000000  0.2500000000000000   0.5000000000000000  0.6578901600000000  0.7500000000000000   0.0000000000000000  0.0589839100000000  0.8825307200000000   0.5000000000000000  0.4410160900000000  0.1174692800000000   0.5000000000000000  0.4410160900000000  0.3825307200000000   0.0000000000000000  0.0589839100000000  0.6174692800000000   0.5000000000000000  0.2468784800000000  0.7500000000000000   0.0000000000000000  0.2531215200000000  0.2500000000000000   0.0000000000000000  0.3342317000000000  0.9278188600000000   0.5000000000000000  0.1657683000000000  0.0721811400000000   0.5000000000000000  0.1657683000000000  0.4278188600000000   0.0000000000000000  0.3342317000000000  0.5721811400000000   0.5000000000000000  0.5589839100000000  0.8825307200000000   0.0000000000000000  0.9410160900000000  0.1174692800000000   0.0000000000000000  0.9410160900000000  0.3825307200000000   0.5000000000000000  0.5589839100000000  0.6174692800000000   0.0000000000000000  0.7468784800000000  0.7500000000000000   0.5000000000000000  0.7531215200000000  0.2500000000000000   0.5000000000000000  0.8342317000000000  0.9278188600000000   0.0000000000000000  0.6657683000000000  0.0721811400000000   0.0000000000000000  0.6657683000000000  0.4278188600000000   0.5000000000000000  0.8342317000000000  0.5721811400000000   0.5000000000000000  0.0597272000000000  0.2500000000000000   0.0000000000000000  0.4402728000000000  0.7500000000000000   0.0000000000000000  0.5597272000000000  0.2500000000000000   0.5000000000000000  0.9402728000000000  0.7500000000000000   0.0000000000000000  0.3074767900000000  0.0922441200000000   0.5000000000000000  0.1925232100000000  0.9077558800000000   0.5000000000000000  0.1925232100000000  0.5922441199999999   0.0000000000000000  0.3074767900000000  0.4077558800000000   0.5000000000000000  0.8074767899999999  0.0922441200000000   0.0000000000000000  0.6925232100000001  0.9077558800000000   0.0000000000000000  0.6925232100000001  0.5922441199999999   0.5000000000000000  0.8074767899999999  0.4077558800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     1     1 0.000 0.000 0.000