# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30f8fe96-5da7-4c8f-aa76-afb4cada16ca/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 La2InCuSe5 / Pnma (62) / materials id 21390](https://mdr.nims.go.jp/datasets/27411850-40bc-44d2-ac5d-dbf3da951730)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>    <rc><c>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Cu Se In La   1.0    12.0654711100000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0860832599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2110621700000017 Cu Se In La   4  20   4   8Direct   0.4264526500000000  0.7500000000000000  0.5014843000000000   0.0735473500000000  0.2500000000000000  0.0014843000000000   0.9264526500000000  0.7500000000000000  0.9985157000000000   0.5735473500000000  0.2500000000000000  0.4985157000000000   0.9802414100000000  0.2500000000000000  0.6949396600000000   0.0197585900000000  0.7500000000000000  0.3050603400000000   0.4802414100000000  0.2500000000000000  0.8050603400000000   0.5197585900000000  0.7500000000000000  0.1949396600000000   0.8937135000000000  0.2500000000000000  0.4631054500000000   0.1062865000000000  0.7500000000000000  0.5368945500000000   0.3937135000000000  0.2500000000000000  0.0368945500000000   0.6062865000000000  0.7500000000000000  0.9631054500000000   0.6800698300000000  0.2500000000000000  0.6151354800000000   0.8199301700000000  0.7500000000000000  0.1151354800000000   0.1800698300000000  0.2500000000000000  0.8848645200000000   0.3199301700000000  0.7500000000000000  0.3848645200000000   0.6037029000000000  0.7500000000000000  0.4245932200000000   0.3962971000000000  0.2500000000000000  0.5754067800000000   0.1037029000000000  0.7500000000000000  0.0754067800000000   0.8962971000000000  0.2500000000000000  0.9245932200000000   0.7585589300000000  0.7500000000000000  0.7707292500000000   0.2414410700000000  0.2500000000000000  0.2292707500000000   0.2585589300000000  0.7500000000000000  0.7292707500000000   0.7414410700000000  0.2500000000000000  0.2707292500000000   0.6877747900000000  0.2500000000000000  0.8615301900000000   0.3122252100000000  0.7500000000000000  0.1384698100000000   0.1877747900000000  0.2500000000000000  0.6384698100000000   0.8122252100000000  0.7500000000000000  0.3615301900000000   0.6403635300000000  0.2500000000000000  0.0935631900000000   0.3596364700000000  0.7500000000000000  0.9064368100000000   0.1403635300000000  0.2500000000000000  0.4064368100000000   0.8596364700000000  0.7500000000000000  0.5935631900000000   0.9809528800000000  0.2500000000000000  0.1774747600000000   0.0190471200000000  0.7500000000000000  0.8225252400000000   0.4809528800000000  0.2500000000000000  0.3225252400000000   0.5190471200000000  0.7500000000000000  0.6774747600000000vasp-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