# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f07ec87-a454-47d0-9d62-8a01a796c670/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 Na3GaSe3 / P2_1/c (14) / materials id 17148](https://mdr.nims.go.jp/datasets/49df2f30-0f26-42b6-9010-b6c569a85255)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 Na Ga Se   1.0     7.4241733999999999    0.0000000000000000    0.0308878100000000     0.0000000000000000    7.1945477100000002    0.0000000000000000    -7.2827606100000004    0.0000000000000000   13.0891337799999992 Na Ga Se  12   4  12Direct   0.9414203400000000  0.4720270100000000  0.2154738900000000   0.0585796600000000  0.9720270100000000  0.2845261100000000   0.0585796600000000  0.5279729900000000  0.7845261100000001   0.9414203400000000  0.0279729900000000  0.7154738899999999   0.7251140500000000  0.5000908300000000  0.3929593800000000   0.2748859500000000  0.0000908300000000  0.1070406200000000   0.2748859500000000  0.4999091700000000  0.6070406200000000   0.7251140500000000  0.9999091700000000  0.8929593800000000   0.3172986500000000  0.5006338200000000  0.1010426300000000   0.6827013500000000  0.0006338200000000  0.3989573700000000   0.6827013500000000  0.4993661800000000  0.8989573700000000   0.3172986500000000  0.9993661800000000  0.6010426300000000   0.6682247800000001  0.8572162300000000  0.0829173600000000   0.3317752200000000  0.3572162300000000  0.4170826400000000   0.3317752200000000  0.1427837700000000  0.9170826400000001   0.6682247800000001  0.6427837700000000  0.5829173599999999   0.3474589200000000  0.7006500800000000  0.4278574100000000   0.6525410800000000  0.2006500800000000  0.0721425900000000   0.6525410800000000  0.2993499200000000  0.5721425900000000   0.3474589200000000  0.7993499200000000  0.9278574100000000   0.3436826100000000  0.2568549200000000  0.2693822900000000   0.6563173900000000  0.7568549200000000  0.2306177100000000   0.6563173900000000  0.7431450800000000  0.7306177100000000   0.3436826100000000  0.2431450800000000  0.7693822900000000   0.9548358600000000  0.7402061900000000  0.0723081600000000   0.0451641400000000  0.2402061900000000  0.4276918400000000   0.0451641400000000  0.2597938100000000  0.9276918400000000   0.9548358600000000  0.7597938100000000  0.5723081600000000vasp-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     2 0.000 0.000 0.000