# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d665865-ba18-4fdf-8acc-39e1daab3074/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 RbEr2Cu3S5 / Cmcm (63) / materials id 17344](https://mdr.nims.go.jp/datasets/cca44006-57cc-44c6-a40d-2f765ee66c2a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <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>  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 S Cu Rb Er   1.0     3.8690998400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.6584782899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1228688899999995 S Cu Rb Er  20  12   4   8Direct   0.5000000000000000  0.3327342100000000  0.0702701700000000   0.0000000000000000  0.1672657900000000  0.9297298300000000   0.0000000000000000  0.1672657900000000  0.5702701700000000   0.5000000000000000  0.3327342100000000  0.4297298300000000   0.5000000000000000  0.2604050000000000  0.7500000000000000   0.0000000000000000  0.2395950000000000  0.2500000000000000   0.0000000000000000  0.4394145800000000  0.6141722000000001   0.0000000000000000  0.4394145800000000  0.8858277999999999   0.5000000000000000  0.0605854200000000  0.3858278000000000   0.5000000000000000  0.0605854200000000  0.1141722000000000   0.0000000000000000  0.8327342100000000  0.0702701700000000   0.5000000000000000  0.6672657900000001  0.9297298300000000   0.5000000000000000  0.6672657900000001  0.5702701700000000   0.0000000000000000  0.8327342100000000  0.4297298300000000   0.0000000000000000  0.7604050000000000  0.7500000000000000   0.5000000000000000  0.7395950000000000  0.2500000000000000   0.5000000000000000  0.9394145800000000  0.6141722000000001   0.5000000000000000  0.9394145800000000  0.8858277999999999   0.0000000000000000  0.5605854200000000  0.3858278000000000   0.0000000000000000  0.5605854200000000  0.1141722000000000   0.0000000000000000  0.4150873600000000  0.4653272500000000   0.5000000000000000  0.0849126400000000  0.5346727499999999   0.5000000000000000  0.0849126400000000  0.9653272500000000   0.5000000000000000  0.1535539600000000  0.2500000000000000   0.0000000000000000  0.3464460400000000  0.7500000000000000   0.0000000000000000  0.4150873600000000  0.0346727500000000   0.5000000000000000  0.9150873600000000  0.4653272500000000   0.0000000000000000  0.5849126400000000  0.5346727499999999   0.0000000000000000  0.5849126400000000  0.9653272500000000   0.0000000000000000  0.6535539600000000  0.2500000000000000   0.5000000000000000  0.8464460400000000  0.7500000000000000   0.5000000000000000  0.9150873600000000  0.0346727500000000   0.5000000000000000  0.4355673000000000  0.2500000000000000   0.0000000000000000  0.0644327000000000  0.7500000000000000   0.0000000000000000  0.9355673000000000  0.2500000000000000   0.5000000000000000  0.5644327000000000  0.7500000000000000   0.0000000000000000  0.1926267500000000  0.0928393500000000   0.5000000000000000  0.3073732500000000  0.9071606500000000   0.0000000000000000  0.1926267500000000  0.4071606500000000   0.5000000000000000  0.3073732500000000  0.5928393500000000   0.5000000000000000  0.6926267500000001  0.0928393500000000   0.0000000000000000  0.8073732499999999  0.9071606500000000   0.5000000000000000  0.6926267500000001  0.4071606500000000   0.0000000000000000  0.8073732499999999  0.5928393500000000vasp-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