# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a54bdd4d-4c86-4c37-b315-6c5db2f86aef/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 Na5NbO5 / C2/c (15) / materials id 5477](https://mdr.nims.go.jp/datasets/7ccb1546-811c-4c45-8511-65ae906575b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</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>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     6.2998800499999996    0.0000000000000000   -0.0124603900000000     0.0000000000000000   10.2226914699999991    0.0000000000000000    -2.8719872600000000    0.0000000000000000    9.6234426699999993 O Na Nb  20  20   4Direct   0.5000000000000000  0.4049963000000000  0.7500000000000000   0.5000000000000000  0.5950037000000000  0.2500000000000000   0.6331161199999999  0.6707061599999999  0.6178633499999999   0.3668838800000000  0.6707061599999999  0.8821366500000000   0.7020918199999999  0.8924822500000000  0.1037507300000000   0.2979081800000000  0.8924822500000000  0.3962492700000000   0.2979081800000000  0.1075177500000000  0.8962492700000000   0.7020918199999999  0.1075177500000000  0.6037507300000000   0.3668838800000000  0.3292938400000000  0.3821366500000000   0.6331161199999999  0.3292938400000000  0.1178633500000000   0.0000000000000000  0.9049963000000000  0.7500000000000000   0.0000000000000000  0.0950037000000000  0.2500000000000000   0.1331161200000000  0.1707061600000000  0.6178633499999999   0.8668838800000001  0.1707061600000000  0.8821366500000000   0.2020918200000000  0.3924822500000000  0.1037507300000000   0.7979081800000000  0.3924822500000000  0.3962492700000000   0.7979081800000000  0.6075177500000000  0.8962492700000000   0.2020918200000000  0.6075177500000000  0.6037507300000000   0.8668838800000001  0.8292938400000001  0.3821366500000000   0.1331161200000000  0.8292938400000001  0.1178633500000000   0.1647348000000000  0.1579762700000000  0.0780389700000000   0.8352652000000000  0.1579762700000000  0.4219610300000000   0.3292735200000000  0.8853380000000000  0.9495426400000000   0.6707264800000000  0.8853380000000000  0.5504573600000000   0.6707264800000000  0.1146620000000000  0.0504573600000000   0.3292735200000000  0.1146620000000000  0.4495426400000000   0.5000000000000000  0.8326108400000000  0.2500000000000000   0.5000000000000000  0.1673891600000000  0.7500000000000000   0.1647348000000000  0.8420237300000000  0.5780389699999999   0.8352652000000000  0.8420237300000000  0.9219610300000000   0.6647348000000000  0.6579762700000000  0.0780389700000000   0.3352652000000000  0.6579762700000000  0.4219610300000000   0.8292735200000000  0.3853380000000000  0.9495426400000000   0.1707264800000000  0.3853380000000000  0.5504573600000000   0.1707264800000000  0.6146620000000000  0.0504573600000000   0.8292735200000000  0.6146620000000000  0.4495426400000000   0.0000000000000000  0.3326108400000000  0.2500000000000000   0.0000000000000000  0.6673891599999999  0.7500000000000000   0.6647348000000000  0.3420237300000000  0.5780389699999999   0.3352652000000000  0.3420237300000000  0.9219610300000000   0.5000000000000000  0.4082081400000000  0.2500000000000000   0.5000000000000000  0.5917918600000001  0.7500000000000000   0.0000000000000000  0.9082081399999999  0.2500000000000000   0.0000000000000000  0.0917918600000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000