# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b80188c3-9b9d-4447-8624-54064deb793e/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 Sc2PbSe4 / Pnma (62) / materials id 542826](https://mdr.nims.go.jp/datasets/93b490be-84c1-46d5-b39d-085618aeca78)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  32</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</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 = 309.185500     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 = 309.185500     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 Sc Pb Se   1.0    12.1407250199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8798662700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1361615399999998 Sc Pb Se   8   4  16Direct   0.5536055300000000  0.7500000000000000  0.3888930600000000   0.4463944700000000  0.2500000000000000  0.6111069400000000   0.0536055300000000  0.7500000000000000  0.1111069400000000   0.9463944700000000  0.2500000000000000  0.8888930600000000   0.5834109199999999  0.7500000000000000  0.9080091100000000   0.4165890800000000  0.2500000000000000  0.0919908900000000   0.0834109200000000  0.7500000000000000  0.5919908899999999   0.9165890800000001  0.2500000000000000  0.4080091100000000   0.2431717600000000  0.7500000000000000  0.3215088300000000   0.7568282400000000  0.2500000000000000  0.6784911700000000   0.7431717600000001  0.7500000000000000  0.1784911700000000   0.2568282400000000  0.2500000000000000  0.8215088300000000   0.7973755900000000  0.7500000000000000  0.8440758600000000   0.2026244100000000  0.2500000000000000  0.1559241400000000   0.2973755900000000  0.7500000000000000  0.6559241400000000   0.7026244100000000  0.2500000000000000  0.3440758600000000   0.8747885600000000  0.7500000000000000  0.5337721600000001   0.1252114400000000  0.2500000000000000  0.4662278400000000   0.3747885600000000  0.7500000000000000  0.9662278399999999   0.6252114400000000  0.2500000000000000  0.0337721600000000   0.4650760900000000  0.7500000000000000  0.2150136200000000   0.5349239099999998  0.2500000000000000  0.7849863800000000   0.9650760899999999  0.7500000000000000  0.2849863800000000   0.0349239100000000  0.2500000000000000  0.7150136200000000   0.5924809900000000  0.7500000000000000  0.5730205900000001   0.4075190100000000  0.2500000000000000  0.4269794100000000   0.0924809900000000  0.7500000000000000  0.9269794099999999   0.9075190100000000  0.2500000000000000  0.0730205900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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