# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/901e86ac-2908-46c2-8610-b96990389b3a/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 NaNb3O8 / Ibam (72) / materials id 14531](https://mdr.nims.go.jp/datasets/63e72ab7-295a-42cf-bdd7-091d22c0081c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Na Nb   1.0     7.3481440300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4243176900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0705945600000000 O Na Nb  32   4  12Direct   0.6965769500000000  0.1407911300000000  0.7968592000000000   0.3034230500000000  0.8592088700000000  0.7968592000000000   0.6965769500000000  0.8592088700000000  0.7031408000000000   0.3034230500000000  0.1407911300000000  0.7031408000000000   0.3034230500000000  0.8592088700000000  0.2031408000000000   0.6965769500000000  0.1407911300000000  0.2031408000000000   0.3034230500000000  0.1407911300000000  0.2968592000000000   0.6965769500000000  0.8592088700000000  0.2968592000000000   0.4873020500000000  0.6691791499999999  0.0000000000000000   0.5126979500000000  0.3308208500000000  0.0000000000000000   0.4873020500000000  0.3308208500000000  0.5000000000000000   0.5126979500000000  0.6691791499999999  0.5000000000000000   0.6106391600000001  0.9274387100000000  0.0000000000000000   0.3893608400000000  0.0725612900000000  0.0000000000000000   0.6106391600000001  0.0725612900000000  0.5000000000000000   0.3893608400000000  0.9274387100000000  0.5000000000000000   0.1965769500000000  0.6407911300000000  0.2968592000000000   0.8034230500000000  0.3592088700000000  0.2968592000000000   0.1965769500000000  0.3592088700000000  0.2031408000000000   0.8034230500000000  0.6407911300000000  0.2031408000000000   0.8034230500000000  0.3592088700000000  0.7031408000000000   0.1965769500000000  0.6407911300000000  0.7031408000000000   0.8034230500000000  0.6407911300000000  0.7968592000000000   0.1965769500000000  0.3592088700000000  0.7968592000000000   0.9873020500000000  0.1691791500000000  0.5000000000000000   0.0126979500000000  0.8308208500000001  0.5000000000000000   0.9873020500000000  0.8308208500000001  0.0000000000000000   0.0126979500000000  0.1691791500000000  0.0000000000000000   0.1106391600000000  0.4274387100000000  0.5000000000000000   0.8893608400000000  0.5725612900000000  0.5000000000000000   0.1106391600000000  0.5725612900000000  0.0000000000000000   0.8893608400000000  0.4274387100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.2509508200000000  0.7648885900000000  0.5000000000000000   0.7490491800000000  0.2351114100000000  0.5000000000000000   0.2509508200000000  0.2351114100000000  0.0000000000000000   0.7490491800000000  0.7648885900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7509508200000000  0.2648885900000000  0.0000000000000000   0.2490491800000000  0.7351114100000000  0.0000000000000000   0.7509508200000000  0.7351114100000000  0.5000000000000000   0.2490491800000000  0.2648885900000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000