# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3fc6a9b-7604-4ebf-905d-8f4acf32e8eb/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 Na5Ga3F14 / P2_1/c (14) / materials id 558924](https://mdr.nims.go.jp/datasets/8c50db2b-fc6c-4465-a3ed-22a0c1ae809c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Na Ga F   1.0     7.3049550400000003    0.0000000000000000   -0.0096960300000000     0.0000000000000000    7.2282857199999997    0.0000000000000000    -7.1760325800000002    0.0000000000000000   10.3908685500000004 Na Ga F  10   6  28Direct   0.4897756000000000  0.7645108300000000  0.7629787299999999   0.9907381000000000  0.8066600100000000  0.2499832200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5102244000000000  0.2354891700000000  0.2370212700000000   0.5102244000000000  0.2645108300000000  0.7370212700000001   0.0092619000000000  0.3066600100000000  0.2500167800000000   0.4897756000000000  0.7354891700000000  0.2629787300000000   0.0092619000000000  0.1933399900000000  0.7500167799999999   0.9907381000000000  0.6933399900000000  0.7499832200000001   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9850340500000000  0.2532529900000000  0.5502592100000000   0.6061330300000001  0.8417192700000000  0.1417432400000000   0.9568830800000000  0.5655236400000000  0.1288656900000000   0.0431169200000000  0.4344763600000000  0.8711343100000000   0.2441231800000000  0.0796382300000000  0.9966070800000000   0.6061330300000001  0.6582807300000000  0.6417432400000000   0.9850340500000000  0.2467470100000000  0.0502592100000000   0.3544505500000000  0.7072548500000000  0.3916410400000000   0.6858350000000000  0.9991980200000000  0.3841191400000000   0.8065577800000000  0.4470518200000000  0.3250850200000000   0.0149659500000000  0.7532529900000000  0.9497407900000000   0.0149659500000000  0.7467470100000000  0.4497407900000000   0.1934422200000000  0.9470518200000000  0.1749149800000000   0.0431169200000000  0.0655236400000000  0.3711343100000000   0.3141650000000000  0.4991980200000000  0.1158808600000000   0.6858350000000000  0.5008019800000000  0.8841191400000000   0.2441231800000000  0.4203617700000000  0.4966070800000000   0.3938669700000000  0.1582807300000000  0.8582567600000000   0.7558768200000000  0.9203617700000000  0.0033929200000000   0.7558768200000000  0.5796382300000000  0.5033929200000000   0.6455494500000001  0.2072548500000000  0.1083589600000000   0.6455494500000001  0.2927451500000000  0.6083589600000000   0.1934422200000000  0.5529481800000000  0.6749149800000001   0.3938669700000000  0.3417192700000000  0.3582567600000000   0.9568830800000000  0.9344763600000000  0.6288656900000000   0.3141650000000000  0.0008019800000000  0.6158808600000000   0.3544505500000000  0.7927451500000000  0.8916410400000000   0.8065577800000000  0.0529481800000000  0.8250850199999999vasp-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     3     3     2 0.000 0.000 0.000