# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aae806cc-c960-4e66-865e-3142dfed1c2d/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 Na8Ga2O7 / P2_1/c (14) / materials id 27618](https://mdr.nims.go.jp/datasets/0955439e-0492-402a-9f88-2abd4d045150)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/POSCAR-unitcell O Na Ga   1.0     8.6372330099999992    0.0000000000000000   -0.0039493100000000     0.0000000000000000   10.9591060900000006    0.0000000000000000    -3.0425278499999999    0.0000000000000000    9.5564535700000004 O Na Ga  28  32   8Direct   0.1776131000000000  0.6183848599999999  0.8003811800000000   0.6027848099999999  0.8891252100000000  0.1217456100000000   0.3972151900000000  0.3891252100000000  0.3782543900000000   0.3972151900000000  0.1108747900000000  0.8782543899999999   0.6027848099999999  0.6108747900000000  0.6217456100000001   0.1721402700000000  0.8841247500000000  0.9970030500000000   0.8278597300000000  0.3841247500000000  0.5029969500000000   0.3941030200000000  0.3894640100000000  0.0674818300000000   0.3967925000000000  0.7976766700000000  0.7164811300000000   0.6032075000000000  0.2976766700000000  0.7835188700000000   0.6032075000000000  0.2023233300000000  0.2835188700000000   0.3967925000000000  0.7023233300000000  0.2164811300000000   0.0446297400000000  0.8475593700000000  0.6063612700000001   0.9553702600000000  0.3475593700000000  0.8936387300000000   0.9553702600000000  0.1524406300000000  0.3936387300000000   0.0446297400000000  0.6524406300000001  0.1063612700000000   0.8223869000000000  0.1183848600000000  0.6996188200000000   0.1721402700000000  0.6158752500000000  0.4970030500000000   0.1776131000000000  0.8816151400000000  0.3003811800000000   0.8223869000000000  0.3816151400000000  0.1996188200000000   0.2512819800000000  0.3244199000000000  0.6835204699999999   0.7487180200000000  0.8244199000000000  0.8164795300000001   0.7487180200000000  0.6755801000000000  0.3164795300000000   0.2512819800000000  0.1755801000000000  0.1835204700000000   0.3941030200000000  0.1105359900000000  0.5674818300000000   0.6058969800000000  0.6105359900000000  0.9325181700000000   0.6058969800000000  0.8894640100000000  0.4325181700000000   0.8278597300000000  0.1158752500000000  0.0029969500000000   0.0006071300000000  0.2685540600000000  0.1278727500000000   0.8399911799999999  0.0040306400000000  0.5177965000000000   0.1600088200000000  0.5040306400000000  0.9822035000000000   0.1600088200000000  0.9959693600000000  0.4822035000000000   0.8399911799999999  0.4959693600000000  0.0177965000000000   0.3817360700000000  0.4746319100000000  0.5770203700000001   0.6182639300000000  0.9746319100000000  0.9229796299999999   0.6182639300000000  0.5253680900000000  0.4229796300000000   0.6060902400000000  0.2400271200000000  0.5327130200000000   0.3939097600000000  0.7400271199999999  0.9672869800000000   0.3939097600000000  0.7599728800000000  0.4672869800000000   0.6060902400000000  0.2599728800000000  0.0327130200000000   0.7571756800000000  0.4460133600000000  0.7109898100000001   0.2428243200000000  0.9460133600000000  0.7890101899999999   0.2428243200000000  0.5539866400000000  0.2890101900000000   0.7571756800000000  0.0539866400000000  0.2109898100000000   0.5845958800000000  0.9609739200000000  0.6433263100000000   0.4154041200000000  0.4609739200000000  0.8566736900000000   0.4154041200000000  0.0390260800000000  0.3566736900000000   0.5845958800000000  0.5390260800000000  0.1433263100000000   0.0693182000000000  0.4719048300000000  0.6430620300000001   0.9306818000000000  0.9719048300000001  0.8569379699999999   0.9306818000000000  0.5280951699999998  0.3569379700000000   0.0693182000000000  0.0280951700000000  0.1430620300000000   0.7866692500000000  0.7492590200000000  0.5701623200000000   0.2133307500000000  0.2492590200000000  0.9298376800000000   0.2133307500000000  0.2507409800000000  0.4298376800000000   0.7866692500000000  0.7507409800000000  0.0701623200000000   0.0006071300000000  0.2314459400000000  0.6278727500000000   0.9993928700000000  0.7314459400000000  0.8721272500000000   0.9993928700000000  0.7685540600000000  0.3721272500000000   0.3817360700000000  0.0253680900000000  0.0770203700000000   0.8077895500000000  0.2845053000000000  0.3466509700000000   0.1922104500000000  0.7845053000000000  0.1533490300000000   0.1922104500000000  0.7154947000000000  0.6533490300000000   0.8077895500000000  0.2154947000000000  0.8466509700000000   0.4070162800000000  0.2978038600000000  0.2260248900000000   0.5929837200000000  0.7978038600000000  0.2739751100000000   0.5929837200000000  0.7021961400000001  0.7739751100000000   0.4070162800000000  0.2021961400000000  0.7260248899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2     2 0.000 0.000 0.000