# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0906bc92-97b6-4356-b68e-493a45c31a97/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 In2Se3 / P6_1 (169) / materials id 612740](https://mdr.nims.go.jp/datasets/f36d0f45-8d70-4d95-8ef2-cf3dd9f43946)

## 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>  48</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 = 310.974300     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 = 310.974300     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 In Se   1.0     7.1325477700000004   -0.0000001000000000    0.0000000000000000    -3.5662737999999998    6.1769676100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.3509179499999995 In Se  12  18Direct   0.0177071900000000  0.3471779900000000  0.9996438300000000   0.6528220100000000  0.6705291900000000  0.3329771600000000   0.3007435300000000  0.3087218600000000  0.4722981900000000   0.6992564700000000  0.6912781400000000  0.9722981900000000   0.3471779900000000  0.3294708100000000  0.8329771600000000   0.6705291900000000  0.0177071900000000  0.1663104900000000   0.3294708100000000  0.9822928100000000  0.6663104900000000   0.9822928100000000  0.6528220100000000  0.4996438300000000   0.9920216800000000  0.3007435300000000  0.6389648500000000   0.6912781400000000  0.9920216800000000  0.8056315199999999   0.0079783200000000  0.6992564700000000  0.1389648500000000   0.3087218600000000  0.0079783200000000  0.3056315200000000   0.9536133500000000  0.6521869100000000  0.6356525000000000   0.3392900200000000  0.9666431400000000  0.4531232400000000   0.7364693400000000  0.6557941700000001  0.8271982300000000   0.3726468600000000  0.3392900200000000  0.6197899099999999   0.6985735500000000  0.0463866500000000  0.3023191600000000   0.2635306600000000  0.3442058300000000  0.3271982300000000   0.3478130900000000  0.3014264500000000  0.9689858300000000   0.9666431400000000  0.6273531400000000  0.2864565800000000   0.0463866500000000  0.3478130900000000  0.1356525000000000   0.6557941700000001  0.9193248300000000  0.6605315600000000   0.0806751700000000  0.7364693400000000  0.9938648900000000   0.9193248300000000  0.2635306600000000  0.4938648900000000   0.3014264500000000  0.9536133500000000  0.8023191600000000   0.0333568600000000  0.3726468600000000  0.7864565800000000   0.3442058300000000  0.0806751700000000  0.1605315600000000   0.6607099800000000  0.0333568600000000  0.9531232400000000   0.6273531400000000  0.6607099800000000  0.1197899100000000   0.6521869100000000  0.6985735500000000  0.4689858300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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