# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bfe9d50-6772-4c31-81ab-9c49660d0c13/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 InGaS3 / P6_1 (169) / materials id 504951](https://mdr.nims.go.jp/datasets/abb70b9e-275b-48c2-a95b-9c1697db9cbc)

## 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 S   1.0     6.6830422499999997   -0.0000002200000000    0.0000000000000000    -3.3415209500000000    5.7876844600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9279960000000003 Ga In S   6   6  18Direct   0.9862253200000000  0.6695233500000000  0.1309931800000000   0.3167019600000000  0.9862253200000000  0.2976598400000000   0.6695233500000000  0.6832980399999999  0.9643265100000000   0.3304766500000000  0.3167019600000000  0.4643265100000000   0.6832980399999999  0.0137746800000000  0.7976598400000000   0.0137746800000000  0.3304766500000000  0.6309931799999999   0.0043628600000000  0.3333780900000000  0.9913090100000000   0.6709847600000001  0.0043628600000000  0.1579756800000000   0.3333780900000000  0.3290152400000000  0.8246423400000000   0.6666219099999999  0.6709847600000001  0.3246423400000000   0.3290152400000000  0.9956371400000000  0.6579756800000001   0.9956371400000000  0.6666219099999999  0.4913090100000000   0.0480661700000000  0.3670051000000000  0.1405325200000000   0.6810610699999999  0.0480661700000000  0.3071991800000000   0.3670051000000000  0.3189389300000000  0.9738658500000000   0.6329949000000000  0.6810610699999999  0.4738658500000000   0.3189389300000000  0.9519338300000000  0.8071991800000000   0.9519338300000000  0.6329949000000000  0.6405325200000000   0.6233973700000000  0.9718181400000000  0.0097453300000000   0.6515792200000000  0.6233973700000000  0.1764120000000000   0.9718181400000000  0.3484207800000000  0.8430786600000000   0.0281818600000000  0.6515792200000000  0.3430786600000000   0.3484207800000000  0.3766026300000000  0.6764120000000000   0.3766026300000000  0.0281818600000000  0.5097453300000000   0.2954119900000000  0.0115392700000000  0.1694199600000000   0.2838727300000000  0.2954119900000000  0.3360866300000000   0.0115392700000000  0.7161272700000000  0.0027533000000000   0.9884607300000000  0.2838727300000000  0.5027533000000000   0.7161272700000000  0.7045880099999999  0.8360866300000001   0.7045880099999999  0.9884607300000000  0.6694199599999999vasp-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