# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7477a687-f739-4746-824a-62e1c2fb6b43/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 NaBO2 / R-3c (167) / materials id 3889](https://mdr.nims.go.jp/datasets/64790704-c444-410b-9ec4-83384526a38e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 B O Na   1.0    11.9124998099999999    0.0000000000000000    0.0000000000000000    -5.9562499000000004   10.3165274599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3683729400000004 B O Na  18  36  18Direct   0.5454858600000000  0.2121525300000000  0.0833333300000000   0.1211808100000000  0.1211808100000000  0.2500000000000000   0.5454858600000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.5454858600000000  0.9166666700000000   0.1211808100000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.7878474700000000  0.4166666700000000   0.2121525300000000  0.5454858600000000  0.4166666700000000   0.7878474700000000  0.4545141400000000  0.5833333300000000   0.2121525300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.8788191900000000  0.2500000000000000   0.7878474700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.1211808100000000  0.7500000000000000   0.8788191900000000  0.8788191900000000  0.7500000000000000   0.4545141400000000  0.7878474700000000  0.9166666700000000   0.8788191900000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.2121525300000000  0.5833333300000000   0.4545141400000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.4545141400000000  0.0833333300000000   0.3333333300000000  0.5500644800000001  0.4166666700000000   0.5500644800000001  0.3333333300000000  0.0833333300000000   0.5500644800000001  0.2167311500000000  0.5833333300000000   0.1166021800000000  0.1166021800000000  0.7500000000000000   0.3333333300000000  0.7832688500000000  0.9166666700000000   0.1166021800000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.8983310600000000  0.4166666700000000   0.2316643900000000  0.0000000000000000  0.7500000000000000   0.4350022700000000  0.1016689400000000  0.0833333300000000   0.3333333300000000  0.4350022700000000  0.9166666700000000   0.4350022700000000  0.3333333300000000  0.5833333300000000   0.2316643900000000  0.2316643900000000  0.2500000000000000   0.0000000000000000  0.8833978200000000  0.7500000000000000   0.2167311500000000  0.6666666700000000  0.4166666700000000   0.2167311500000000  0.5500644800000001  0.9166666700000000   0.7832688500000000  0.4499355200000000  0.0833333300000000   0.0000000000000000  0.1166021800000000  0.2500000000000000   0.7832688500000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.2316643900000000  0.7500000000000000   0.8983310600000000  0.3333333300000000  0.0833333300000000   0.1016689400000000  0.4350022700000000  0.4166666700000000   0.0000000000000000  0.7683356100000001  0.2500000000000000   0.1016689400000000  0.6666666700000000  0.9166666700000000   0.8983310600000000  0.5649977300000000  0.5833333300000000   0.6666666700000000  0.2167311500000000  0.0833333300000000   0.8833978200000000  0.0000000000000000  0.7500000000000000   0.8833978200000000  0.8833978200000000  0.2500000000000000   0.4499355200000000  0.7832688500000000  0.4166666700000000   0.6666666700000000  0.4499355200000000  0.5833333300000000   0.4499355200000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.5649977300000000  0.0833333300000000   0.5649977300000000  0.6666666700000000  0.4166666700000000   0.7683356100000001  0.7683356100000001  0.7500000000000000   0.6666666700000000  0.1016689400000000  0.5833333300000000   0.7683356100000001  0.0000000000000000  0.2500000000000000   0.5649977300000000  0.8983310600000000  0.9166666700000000   0.4376508300000000  0.4376508300000000  0.2500000000000000   0.2290158400000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2290158400000000  0.9166666700000000   0.2290158400000000  0.8956825100000000  0.0833333300000000   0.4376508300000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.1043174900000000  0.4166666700000000   0.1043174900000000  0.7709841600000000  0.5833333300000000   0.8956825100000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.5623491700000001  0.2500000000000000   0.8956825100000000  0.2290158400000000  0.4166666700000000   0.1043174900000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.4376508300000000  0.7500000000000000   0.7709841600000000  0.1043174900000000  0.9166666700000000   0.5623491700000001  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.8956825100000000  0.5833333300000000   0.5623491700000001  0.5623491700000001  0.7500000000000000   0.7709841600000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.7709841600000000  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     2     2     3 0.000 0.000 0.000