# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94a82fce-867a-4e20-af48-cf5dd9710090/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 La2Te4Pb / I-42d (122) / materials id 675458](https://mdr.nims.go.jp/datasets/3faf181b-a789-4390-b328-9d8863660a7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>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/POSCAR-unitcell La Te Pb   1.0     9.5801145499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5801145499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5937587900000008 La Te Pb   8  16   4Direct   0.6307294600000000  0.2500000000000000  0.6250000000000000   0.8692705400000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.8692705400000000  0.8750000000000000   0.2500000000000000  0.1307294600000000  0.8750000000000000   0.1307294600000000  0.7500000000000000  0.1250000000000000   0.3692705400000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.3692705400000000  0.3750000000000000   0.7500000000000000  0.6307294600000000  0.3750000000000000   0.9232321700000000  0.1721511900000000  0.8012285400000000   0.1721511900000000  0.4232321700000000  0.0512285400000000   0.9232321700000000  0.3278488100000000  0.4487714600000000   0.3278488100000000  0.0767678300000000  0.5512285400000000   0.8278488100000000  0.9232321700000000  0.1987714600000000   0.0767678300000000  0.8278488100000000  0.8012285400000000   0.1721511900000000  0.0767678300000000  0.1987714600000000   0.5767678300000000  0.1721511900000000  0.9487714600000000   0.4232321700000000  0.6721511900000000  0.3012285400000000   0.6721511900000000  0.9232321700000000  0.5512285400000000   0.4232321700000000  0.8278488100000000  0.9487714600000000   0.8278488100000000  0.5767678300000000  0.0512285400000000   0.3278488100000000  0.4232321700000000  0.6987714600000000   0.5767678300000000  0.3278488100000000  0.3012285400000000   0.6721511900000000  0.5767678300000000  0.6987714600000000   0.0767678300000000  0.6721511900000000  0.4487714600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000vasp-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