# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3e87f72-f30a-4e96-9eca-9ac107827c4e/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 Nd2PbSe4 / I-42d (122) / materials id 675100](https://mdr.nims.go.jp/datasets/b0da45ed-e60a-4d76-9bcc-f58c855cfaa7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</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 Nd Pb Se   1.0     8.9066706300000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9066706300000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8920538199999992 Nd Pb Se   8   4  16Direct   0.1316720700000000  0.7500000000000000  0.6250000000000000   0.8683279300000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.1316720700000000  0.3750000000000000   0.7500000000000000  0.8683279300000000  0.3750000000000000   0.6316720700000000  0.2500000000000000  0.1250000000000000   0.3683279300000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.6316720700000000  0.8750000000000000   0.2500000000000000  0.3683279300000000  0.8750000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4228229600000000  0.8291961900000000  0.4448299500000000   0.1708038100000000  0.4228229600000000  0.5551700500000001   0.8291961900000000  0.9228229600000000  0.6948299499999999   0.8291961900000000  0.5771770400000000  0.5551700500000001   0.9228229600000000  0.1708038100000000  0.3051700500000000   0.0771770400000000  0.6708038100000000  0.9448299500000000   0.0771770400000000  0.8291961900000000  0.3051700500000000   0.6708038100000000  0.5771770400000000  0.1948299500000000   0.9228229600000000  0.3291961900000000  0.9448299500000000   0.6708038100000000  0.9228229600000000  0.0551700500000000   0.3291961900000000  0.4228229600000000  0.1948299500000000   0.3291961900000000  0.0771770400000000  0.0551700500000000   0.4228229600000000  0.6708038100000000  0.8051700500000000   0.5771770400000000  0.1708038100000000  0.4448299500000000   0.5771770400000000  0.3291961900000000  0.8051700500000000   0.1708038100000000  0.0771770400000000  0.6948299499999999vasp-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     2     2 0.000 0.000 0.000