# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0d41477-a233-45c1-8416-2adbc7abbc6b/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 Ba4B2N4O / Cmce (64) / materials id 553990](https://mdr.nims.go.jp/datasets/c57413ca-f141-4bf2-b8c9-70d6293f3464)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</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 B N O   1.0    15.6923232200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2659887599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2949155299999999 Ba B N O  16   8  16   4Direct   0.6742691300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1911667400000000  0.1911017300000000   0.0000000000000000  0.3088332600000000  0.8088982700000000   0.5000000000000000  0.6911667400000000  0.3088982700000000   0.6742691300000000  0.5000000000000000  0.0000000000000000   0.8257308700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8088332600000000  0.6911017300000000   0.8257308700000000  0.0000000000000000  0.0000000000000000   0.1742691300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6911667400000000  0.1911017300000000   0.5000000000000000  0.8088332600000000  0.8088982700000000   0.0000000000000000  0.1911667400000000  0.3088982700000000   0.1742691300000000  0.0000000000000000  0.0000000000000000   0.3257308700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.3088332600000000  0.6911017300000000   0.3257308700000000  0.5000000000000000  0.0000000000000000   0.6379895000000000  0.0000000000000000  0.0000000000000000   0.8620105000000000  0.5000000000000000  0.0000000000000000   0.8620105000000000  0.0000000000000000  0.5000000000000000   0.6379895000000000  0.5000000000000000  0.5000000000000000   0.1379895000000000  0.5000000000000000  0.0000000000000000   0.3620105000000000  0.0000000000000000  0.0000000000000000   0.3620105000000000  0.5000000000000000  0.5000000000000000   0.1379895000000000  0.0000000000000000  0.5000000000000000   0.6342512000000000  0.6310759100000001  0.6302632400000000   0.8657488000000000  0.6310759100000001  0.8697367600000000   0.6342512000000000  0.1310759100000000  0.8697367600000000   0.8657488000000000  0.3689240900000000  0.1302632400000000   0.8657488000000000  0.8689240900000000  0.3697367600000000   0.8657488000000000  0.1310759100000000  0.6302632400000000   0.6342512000000000  0.3689240900000000  0.3697367600000000   0.6342512000000000  0.8689240900000000  0.1302632400000000   0.1342512000000000  0.1310759100000000  0.6302632400000000   0.3657488000000000  0.1310759100000000  0.8697367600000000   0.1342512000000000  0.6310759100000001  0.8697367600000000   0.3657488000000000  0.8689240900000000  0.1302632400000000   0.3657488000000000  0.3689240900000000  0.3697367600000000   0.3657488000000000  0.6310759100000001  0.6302632400000000   0.1342512000000000  0.8689240900000000  0.3697367600000000   0.1342512000000000  0.3689240900000000  0.1302632400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   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     3     3 0.000 0.000 0.000