# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7c32062-8c92-4185-ace6-e2891e24a67a/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 Ba2Ti6N2O11 / C2/m (12) / materials id 775944](https://mdr.nims.go.jp/datasets/4d908150-7a27-49ec-b1cf-dde599759312)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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 Ba Ti N O   1.0    15.1091615000000008    0.0000000000000000   -0.0201548200000000     0.0000000000000000    3.9107889700000000    0.0000000000000000    -1.3722591500000001    0.0000000000000000    9.0337350399999998 Ba Ti N O   4  12   4  22Direct   0.4537138300000000  0.0000000000000000  0.2332530400000000   0.0462861700000000  0.5000000000000000  0.7667469600000000   0.9537138300000000  0.5000000000000000  0.2332530400000000   0.5462861700000000  0.0000000000000000  0.7667469600000000   0.3786896900000000  0.5000000000000000  0.9100574900000000   0.3263904100000000  0.5000000000000000  0.5577226399999999   0.2583088800000000  0.5000000000000000  0.2410910100000000   0.2416911200000000  0.0000000000000000  0.7589089900000000   0.1736095900000000  0.0000000000000000  0.4422773600000000   0.1213103100000000  0.0000000000000000  0.0899425100000000   0.8786896900000000  0.0000000000000000  0.9100574900000000   0.8263904100000000  0.0000000000000000  0.5577226399999999   0.7583088800000000  0.0000000000000000  0.2410910100000000   0.7416911200000000  0.5000000000000000  0.7589089900000000   0.6736095900000000  0.5000000000000000  0.4422773600000000   0.6213103099999999  0.5000000000000000  0.0899425100000000   0.2965875500000000  0.0000000000000000  0.5788157000000000   0.2034124500000000  0.5000000000000000  0.4211843000000000   0.7965875500000000  0.5000000000000000  0.5788157000000000   0.7034124500000001  0.0000000000000000  0.4211843000000000   0.4249190200000000  0.5000000000000000  0.7126786500000000   0.3731476400000000  0.5000000000000000  0.3821031600000000   0.3378264100000000  0.5000000000000000  0.0910691100000000   0.3620566800000000  0.0000000000000000  0.8909836500000000   0.2432458900000000  0.0000000000000000  0.2301390200000000   0.2567541100000000  0.5000000000000000  0.7698609800000000   0.1379433200000000  0.5000000000000000  0.1090163500000000   0.1621735900000000  0.0000000000000000  0.9089308900000000   0.1268523600000000  0.0000000000000000  0.6178968400000000   0.0750809800000000  0.0000000000000000  0.2873213500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9249190200000000  0.0000000000000000  0.7126786500000000   0.8731476400000000  0.0000000000000000  0.3821031600000000   0.8378264100000000  0.0000000000000000  0.0910691100000000   0.8620566800000000  0.5000000000000000  0.8909836500000000   0.7432458900000001  0.5000000000000000  0.2301390200000000   0.7567541100000000  0.0000000000000000  0.7698609800000000   0.6379433200000000  0.0000000000000000  0.1090163500000000   0.6621735900000000  0.5000000000000000  0.9089308900000000   0.6268523600000000  0.5000000000000000  0.6178968400000000   0.5750809800000001  0.5000000000000000  0.2873213500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     1     5     2 0.000 0.000 0.000