# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8d3f477-e97e-48c8-ba5a-07425067a571/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 Na2Nb4O11 / R-3c (167) / materials id 540706](https://mdr.nims.go.jp/datasets/9c544c30-9233-4d33-8243-32d75657d6f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  66</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Nb Na O   1.0     6.2445647400000004    0.0000000000000000    0.0000000000000000    -3.1222823800000001    5.4079516999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   37.0536276099999995 Nb Na O  24  12  66Direct   0.3008074400000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9674741100000001  0.5833333300000000   0.6991925600000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0325258900000000  0.4166666700000000   0.0325258900000000  0.6991925600000000  0.5833333300000000   0.9674741100000001  0.3008074400000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.9674741100000001  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3008074400000000  0.9166666700000000   0.3658592300000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3658592300000000  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0.8025758400000000   0.0564635300000000  0.4208350800000000  0.6974241600000000   0.9689617800000000  0.7231301900000000  0.9692425099999999   0.3897968600000000  0.3022951200000000  0.8640908300000000   0.3643715500000000  0.9435364700000000  0.6974241600000000   0.9435364700000000  0.3643715500000000  0.8025758400000000   0.6977048800000001  0.0875017400000000  0.8640908300000000   0.7541684100000000  0.0310382200000000  0.9692425099999999   0.6356284500000000  0.5791649200000000  0.8025758400000000   0.5791649200000000  0.6356284500000000  0.6974241600000000   0.3333333300000000  0.9173785600000000  0.9166666700000000   0.5840452300000001  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.7492881100000000  0.7500000000000000   0.7492881100000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.9282647600000000   0.0000000000000000  0.0000000000000000  0.9050685700000000   0.6666666700000000  0.3333333300000000  0.7384019100000000   0.3333333300000000  0.6666666700000000  0.7615980900000000   0.0826214400000000  0.4159547700000000  0.9166666700000000   0.2507118900000000  0.2507118900000000  0.7500000000000000   0.5791649200000000  0.9435364700000000  0.1974241600000000   0.9435364700000000  0.5791649200000000  0.3025758400000000   0.0875017400000000  0.3897968600000000  0.1359091700000000   0.7231301900000000  0.7541684100000000  0.0307574900000000   0.6356284500000000  0.0564635300000000  0.3025758400000000   0.0564635300000000  0.6356284500000000  0.1974241600000000   0.0310382200000000  0.2768698100000000  0.0307574900000000   0.6102031400000000  0.6977048800000001  0.1359091700000000   0.3643715500000000  0.4208350800000000  0.1974241600000000   0.4208350800000000  0.3643715500000000  0.3025758400000000   0.3022951200000000  0.9124982600000000  0.1359091700000000   0.2458315900000000  0.9689617800000000  0.0307574900000000   0.0000000000000000  0.2507118900000000  0.2500000000000000   0.2507118900000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.0826214400000000  0.0833333300000000   0.4159547700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.2615980900000000   0.6666666700000000  0.3333333300000000  0.2384019100000000   0.3333333300000000  0.6666666700000000  0.0717352400000000   0.0000000000000000  0.0000000000000000  0.0949314300000000   0.7492881100000000  0.7492881100000000  0.2500000000000000   0.9173785600000000  0.5840452300000001  0.0833333300000000vasp-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     4     4     1 0.000 0.000 0.000