# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c3654e6-21c5-4632-a767-c6aaa5c8f2f9/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 AlInSe3 / P6_1 (169) / materials id 862787](https://mdr.nims.go.jp/datasets/0863bfbb-2548-4cc4-af74-8ab412ef4a20)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_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 = 312.390000     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 = 312.390000     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 Al In Se   1.0     6.9773903300000004   -0.0000000300000000    0.0000000000000000    -3.4886951300000000    6.0425972899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.6905874899999986 Al In Se   6   6  18Direct   0.3313933600000000  0.3136074400000000  0.8088174299999999   0.6686066399999999  0.6863925600000000  0.3088174300000000   0.9822140800000000  0.6686066399999999  0.4754841000000000   0.6863925600000000  0.0177859200000000  0.1421507600000000   0.3136074400000000  0.9822140800000000  0.6421507600000000   0.0177859200000000  0.3313933600000000  0.9754841000000000   0.9967163600000000  0.6638142700000000  0.8370083900000000   0.0032836400000000  0.3361857300000000  0.3370083900000000   0.6670979100000001  0.0032836400000000  0.5036750600000000   0.3361857300000000  0.3329020900000000  0.1703417200000000   0.6638142700000000  0.6670979100000001  0.6703417199999999   0.3329020900000000  0.9967163600000000  0.0036750600000000   0.3661759700000000  0.3177888500000000  0.3216316600000000   0.6338240300000000  0.6822111500000000  0.8216316600000000   0.9516128800000000  0.6338240300000000  0.9882983300000000   0.6822111500000000  0.0483871200000000  0.6549650000000000   0.3177888500000000  0.9516128800000000  0.1549650000000000   0.0483871200000000  0.3661759700000000  0.4882983300000000   0.2757006300000000  0.2927720400000000  0.6800829800000000   0.7242993700000000  0.7072279600000000  0.1800829800000000   0.0170714100000000  0.7242993700000000  0.3467496500000000   0.7072279600000000  0.9829285900000000  0.0134163100000000   0.2927720400000000  0.0170714100000000  0.5134163100000000   0.9829285900000000  0.2757006300000000  0.8467496500000000   0.0229450000000000  0.6398551200000000  0.6864595200000000   0.9770550000000000  0.3601448800000000  0.1864595200000000   0.6169101200000000  0.9770550000000000  0.3531261900000000   0.3601448800000000  0.3830898800000000  0.0197928600000000   0.6398551200000000  0.6169101200000000  0.5197928600000000   0.3830898800000000  0.0229450000000000  0.8531261900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     3     3     1 0.000 0.000 0.000