# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a7469f2-f33e-4065-b08c-277ff6d33478/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 CsEr2Cu3Se5 / Cmcm (63) / materials id 542482](https://mdr.nims.go.jp/datasets/4d32cc78-838f-4b96-a9fd-5ff9637d9b4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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>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 Cs Cu Er Se   1.0     4.0472239099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3515274000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9269033700000016 Cs Cu Er Se   4  12   8  20Direct   0.0000000000000000  0.4396963600000000  0.7500000000000000   0.5000000000000000  0.0603036400000000  0.2500000000000000   0.5000000000000000  0.9396963600000000  0.7500000000000000   0.0000000000000000  0.5603036400000000  0.2500000000000000   0.0000000000000000  0.1557523900000000  0.7500000000000000   0.5000000000000000  0.3442476100000000  0.2500000000000000   0.5000000000000000  0.4151865000000000  0.9701144800000000   0.0000000000000000  0.0848135000000000  0.0298855200000000   0.0000000000000000  0.0848135000000000  0.4701144800000000   0.5000000000000000  0.4151865000000000  0.5298855200000000   0.5000000000000000  0.6557523900000000  0.7500000000000000   0.0000000000000000  0.8442476100000000  0.2500000000000000   0.0000000000000000  0.9151865000000000  0.9701144800000000   0.5000000000000000  0.5848135000000000  0.0298855200000000   0.5000000000000000  0.5848135000000000  0.4701144800000000   0.0000000000000000  0.9151865000000000  0.5298855200000000   0.5000000000000000  0.1928151500000000  0.5916503200000001   0.0000000000000000  0.3071848500000000  0.4083496800000000   0.0000000000000000  0.3071848500000000  0.0916503200000000   0.5000000000000000  0.1928151500000000  0.9083496800000000   0.0000000000000000  0.6928151499999999  0.5916503200000001   0.5000000000000000  0.8071848500000001  0.4083496800000000   0.5000000000000000  0.8071848500000001  0.0916503200000000   0.0000000000000000  0.6928151499999999  0.9083496800000000   0.5000000000000000  0.2407180400000000  0.7500000000000000   0.0000000000000000  0.2592819600000000  0.2500000000000000   0.5000000000000000  0.4397392600000000  0.3859916200000000   0.0000000000000000  0.0602607400000000  0.6140083800000000   0.0000000000000000  0.0602607400000000  0.8859916200000000   0.5000000000000000  0.4397392600000000  0.1140083800000000   0.5000000000000000  0.1675554800000000  0.4290637700000000   0.0000000000000000  0.3324445200000000  0.5709362300000000   0.0000000000000000  0.3324445200000000  0.9290637700000000   0.5000000000000000  0.1675554800000000  0.0709362300000000   0.0000000000000000  0.7407180400000000  0.7500000000000000   0.5000000000000000  0.7592819600000000  0.2500000000000000   0.0000000000000000  0.9397392600000000  0.3859916200000000   0.5000000000000000  0.5602607399999999  0.6140083800000000   0.5000000000000000  0.5602607399999999  0.8859916200000000   0.0000000000000000  0.9397392600000000  0.1140083800000000   0.0000000000000000  0.6675554800000000  0.4290637700000000   0.5000000000000000  0.8324445200000000  0.5709362300000000   0.5000000000000000  0.8324445200000000  0.9290637700000000   0.0000000000000000  0.6675554800000000  0.0709362300000000vasp-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