# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cc6fcbf-ada7-4e1c-a3d3-267d7eef4edc/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 Ba3Si6N4O9 / P3 (143) / materials id 554885](https://mdr.nims.go.jp/datasets/681c8256-0f1e-4336-969a-d2bf97f9e0b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  18</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Si N O   1.0     7.2652492300000002    0.0000000000000000    0.0000000000000000    -3.6326246300000000    6.2918903899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7794315899999997 Ba Si N O   3   6   4   9Direct   0.0000000000000000  0.0000000000000000  0.6900758800000000   0.6666666700000000  0.3333333300000000  0.5586579000000000   0.3333333300000000  0.6666666700000000  0.7491174400000000   0.5931232399999999  0.7103065399999999  0.2571213000000000   0.8802548500000000  0.5867734300000000  0.0433293800000000   0.4132265700000000  0.2934814200000000  0.0433293800000000   0.7065185800000000  0.1197451500000000  0.0433293800000000   0.1171833100000000  0.4068767600000000  0.2571213000000000   0.2896934600000000  0.8828166900000000  0.2571213000000000   0.6666666700000000  0.3333333300000000  0.0947057000000000   0.0917732100000000  0.6276417300000000  0.1926971200000000   0.3723582700000000  0.4641314800000000  0.1926971200000000   0.5358685200000000  0.9082267900000001  0.1926971200000000   0.7856128700000000  0.7453533999999999  0.1025264700000000   0.9597405200000000  0.2143871300000000  0.1025264700000000   0.9471030600000000  0.6220423800000000  0.8140136099999999   0.3779576200000000  0.3250607100000000  0.8140136099999999   0.0572981200000000  0.3479897200000000  0.4854164500000000   0.6749392900000000  0.0528969400000000  0.8140136099999999   0.6520102800000001  0.7093084000000001  0.4854164500000000   0.2906916000000000  0.9427018800000000  0.4854164500000000   0.2546466000000000  0.0402594800000000  0.1025264700000000vasp-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     3     3 0.000 0.000 0.000