# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ad0d70a-b7e6-4e88-a6bb-5ff83c1bb467/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 NaAlI4 / Pnma (62) / materials id 29395](https://mdr.nims.go.jp/datasets/c5f4f15f-3627-47bf-a179-7da0fcab6b7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Al I   1.0    14.7297459600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1282967900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0588278199999994 Na Al I   4   4  16Direct   0.1519269800000000  0.2500000000000000  0.4487113800000000   0.3480730200000000  0.7500000000000000  0.9487113800000000   0.8480730200000000  0.7500000000000000  0.5512886200000000   0.6519269800000000  0.2500000000000000  0.0512886200000000   0.8991392700000000  0.2500000000000000  0.3015939900000000   0.6008607300000000  0.7500000000000000  0.8015939900000000   0.1008607300000000  0.7500000000000000  0.6984060100000000   0.3991392700000000  0.2500000000000000  0.1984060100000000   0.0379296800000000  0.2500000000000000  0.1164555700000000   0.4620703200000000  0.7500000000000000  0.6164555700000001   0.9620703200000000  0.7500000000000000  0.8835444300000000   0.5379296800000000  0.2500000000000000  0.3835444300000000   0.4475089000000000  0.2500000000000000  0.8948203100000000   0.0524911000000000  0.7500000000000000  0.3948203100000000   0.5524911000000000  0.7500000000000000  0.1051796900000000   0.9475089000000000  0.2500000000000000  0.6051796899999999   0.2012613300000000  0.9998661800000000  0.7619275800000000   0.2987386700000000  0.0001338200000000  0.2619275800000000   0.7987386700000000  0.4998661800000000  0.2380724200000000   0.7012613300000000  0.5001338200000001  0.7380724200000000   0.7987386700000000  0.0001338200000000  0.2380724200000000   0.7012613300000000  0.9998661800000000  0.7380724200000000   0.2012613300000000  0.5001338200000001  0.7619275800000000   0.2987386700000000  0.4998661800000000  0.2619275800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2     2 0.000 0.000 0.000