# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7480fce7-4cf1-48d0-b858-a64cd2027f36/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 InGaSe3 / P6_1 (169) / materials id 504952](https://mdr.nims.go.jp/datasets/ecdf4aaf-489c-49e6-858d-8ecf1b56a7a4)

## 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 = 367.498300     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 Ga In Se   1.0     6.9575165500000002   -0.0000000800000000    0.0000000000000000    -3.4787582100000001    6.0253861200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.8018913000000012 Ga In Se   6   6  18Direct   0.6693799700000000  0.6832490500000000  0.1423963200000000   0.9861309200000000  0.6693799700000000  0.3090629900000000   0.6832490500000000  0.0138690800000000  0.9757296600000001   0.3167509500000000  0.9861309200000000  0.4757296600000000   0.0138690800000000  0.3306200300000000  0.8090629900000000   0.3306200300000000  0.3167509500000000  0.6423963200000000   0.3331243600000000  0.3279832400000000  0.0034218000000000   0.0051411200000000  0.3331243600000000  0.1700884700000000   0.3279832400000000  0.9948588800000000  0.8367551300000000   0.6720167600000000  0.0051411200000000  0.3367551300000000   0.9948588800000000  0.6668756400000000  0.6700884700000000   0.6668756400000000  0.6720167600000000  0.5034217999999999   0.3667975400000000  0.3101044200000000  0.1538494700000000   0.0566931100000000  0.3667975400000000  0.3205161400000000   0.3101044200000000  0.9433068900000000  0.9871828100000000   0.6898955800000000  0.0566931100000000  0.4871828100000000   0.9433068900000000  0.6332024600000000  0.8205161400000001   0.6332024600000000  0.6898955800000000  0.6538494699999999   0.9745318900000000  0.3583769600000000  0.0203870900000000   0.6161549200000001  0.9745318900000000  0.1870537600000000   0.3583769600000000  0.3838450800000000  0.8537204300000000   0.6416230400000000  0.6161549200000001  0.3537204300000000   0.3838450800000000  0.0254681100000000  0.6870537600000000   0.0254681100000000  0.6416230400000000  0.5203870900000001   0.0221047200000000  0.7239283700000000  0.1799453200000000   0.2981763500000000  0.0221047200000000  0.3466119800000000   0.7239283700000000  0.7018236500000000  0.0132786500000000   0.2760716300000000  0.2981763500000000  0.5132786499999999   0.7018236500000000  0.9778952800000000  0.8466119800000000   0.9778952800000000  0.2760716300000000  0.6799453200000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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