# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/639b2e74-d4cf-45fe-916a-2d2a4c8aacd0/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 ErCuPbSe3 / Pnma (62) / materials id 567983](https://mdr.nims.go.jp/datasets/bef8f6d2-84e6-4c65-8b47-7b60a5cdfc1f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  24</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>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Er Cu Pb Se   1.0    10.3624033200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9813359199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3587831300000008 Er Cu Pb Se   4   4   4  12Direct   0.0170321700000000  0.2500000000000000  0.7554128800000000   0.5170321700000000  0.2500000000000000  0.7445871200000000   0.4829678300000000  0.7500000000000000  0.2554128800000000   0.9829678300000000  0.7500000000000000  0.2445871200000000   0.2610798500000000  0.7500000000000000  0.7802696000000000   0.2389201500000000  0.2500000000000000  0.2802696000000000   0.7610798500000000  0.7500000000000000  0.7197304000000000   0.7389201500000000  0.2500000000000000  0.2197304000000000   0.7721516500000000  0.2500000000000000  0.5067436300000000   0.2721516500000000  0.2500000000000000  0.9932563700000000   0.7278483499999999  0.7500000000000000  0.0067436300000000   0.2278483500000000  0.7500000000000000  0.4932563700000000   0.7639840200000000  0.2500000000000000  0.8294009500000000   0.9528047300000000  0.7500000000000000  0.6128116000000000   0.5800742700000000  0.7500000000000000  0.6053006800000000   0.2360159800000000  0.7500000000000000  0.1705990500000000   0.4199257300000000  0.2500000000000000  0.3946993200000000   0.9199257300000000  0.2500000000000000  0.1053006800000000   0.0471952700000000  0.2500000000000000  0.3871884000000000   0.4528047300000000  0.7500000000000000  0.8871884000000000   0.5471952700000000  0.2500000000000000  0.1128116000000000   0.7360159800000000  0.7500000000000000  0.3294009500000000   0.2639840200000000  0.2500000000000000  0.6705990500000000   0.0800742700000000  0.7500000000000000  0.8946993200000000vasp-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     2     5     1 0.000 0.000 0.000