# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c6ff41e-2207-4480-9c15-46b52fcde13e/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 Na8TiAs4 / Fd-3m (227) / materials id 9071](https://mdr.nims.go.jp/datasets/63c5ae02-163f-4c2c-878b-3380596639f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Ti As   1.0    13.6430411700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.6430411700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6430411700000001 Na Ti As  64   8  32Direct   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.7193477400000000  0.5000000000000000  0.0000000000000000   0.9693477400000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7806522600000000   0.5000000000000000  0.7193477400000000  0.0000000000000000   0.0000000000000000  0.2806522600000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7193477400000000   0.7806522600000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  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0.2500000000000000  0.0306522600000000   0.2500000000000000  0.4693477400000000  0.2500000000000000   0.7500000000000000  0.0306522600000000  0.7500000000000000   0.5306522600000000  0.2500000000000000  0.7500000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.2193477400000000  0.0000000000000000  0.0000000000000000   0.4693477400000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7806522600000000   0.0000000000000000  0.2193477400000000  0.0000000000000000   0.5000000000000000  0.7806522600000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7193477400000000   0.2806522600000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.4693477400000000   0.2500000000000000  0.7500000000000000  0.5306522600000000   0.2500000000000000  0.9693477400000000  0.7500000000000000   0.7500000000000000  0.5306522600000000  0.2500000000000000   0.5306522600000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.8950298700000000  0.1049701300000000  0.6049701300000000   0.8950298700000000  0.3950298700000000  0.8950298700000000   0.8549701300000000  0.6450298700000000  0.6450298700000000   0.8549701300000000  0.3549701300000000  0.3549701300000000   0.1450298700000000  0.3549701300000000  0.6450298700000000   0.1049701300000000  0.1049701300000000  0.3950298700000000   0.6049701300000000  0.3950298700000000  0.6049701300000000   0.6450298700000000  0.6450298700000000  0.8549701300000000   0.8950298700000000  0.6049701300000000  0.1049701300000000   0.8950298700000000  0.8950298700000000  0.3950298700000000   0.8549701300000000  0.1450298700000000  0.1450298700000000   0.8549701300000000  0.8549701300000000  0.8549701300000000   0.1450298700000000  0.8549701300000000  0.1450298700000000   0.1049701300000000  0.6049701300000000  0.8950298700000000   0.6049701300000000  0.8950298700000000  0.1049701300000000   0.6450298700000000  0.1450298700000000  0.3549701300000000   0.3950298700000000  0.1049701300000000  0.1049701300000000   0.3950298700000000  0.3950298700000000  0.3950298700000000   0.3549701300000000  0.6450298700000000  0.1450298700000000   0.3549701300000000  0.3549701300000000  0.8549701300000000   0.6450298700000000  0.3549701300000000  0.1450298700000000   0.6049701300000000  0.1049701300000000  0.8950298700000000   0.1049701300000000  0.3950298700000000  0.1049701300000000   0.1450298700000000  0.6450298700000000  0.3549701300000000   0.3950298700000000  0.6049701300000000  0.6049701300000000   0.3950298700000000  0.8950298700000000  0.8950298700000000   0.3549701300000000  0.1450298700000000  0.6450298700000000   0.3549701300000000  0.8549701300000000  0.3549701300000000   0.6450298700000000  0.8549701300000000  0.6450298700000000   0.6049701300000000  0.6049701300000000  0.3950298700000000   0.1049701300000000  0.8950298700000000  0.6049701300000000   0.1450298700000000  0.1450298700000000  0.8549701300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     1     1 0.000 0.000 0.000