# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/512f6e06-0e74-4a1a-b93b-5f8c9415f19b/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 Ba5(SiN3)2 / P2_12_12_1 (19) / materials id 29060](https://mdr.nims.go.jp/datasets/a50532e7-f7b9-4299-a7ca-a740ba5b8306)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  40</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 N Si Ba   1.0     6.1478016999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3529585500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3158877400000009 N Si Ba  24   8  20Direct   0.5503128200000000  0.0714588900000000  0.6508053200000000   0.0503128200000000  0.4285411100000000  0.3491946800000000   0.4496871800000000  0.5714588899999999  0.8491946800000000   0.9496871800000000  0.9285411100000001  0.1508053200000000   0.4420736800000000  0.3227406400000000  0.1057905200000000   0.9420736800000000  0.1772593600000000  0.8942094800000000   0.5579263200000000  0.8227406400000000  0.3942094800000000   0.0579263200000000  0.6772593600000000  0.6057905200000000   0.6453152200000001  0.4821118700000000  0.2420990600000000   0.1453152200000000  0.0178881300000000  0.7579009400000000   0.3546847800000000  0.9821118700000000  0.2579009400000000   0.8546847800000000  0.5178881300000000  0.7420990599999999   0.6449338300000000  0.5582538100000001  0.5619019100000000   0.1449338300000000  0.9417461900000000  0.4380980900000000   0.3550661700000000  0.0582538100000000  0.9380980900000000   0.8550661700000000  0.4417461900000000  0.0619019100000000   0.6590490200000000  0.7361010700000000  0.7120541200000000   0.1590490200000000  0.7638989300000000  0.2879458800000000   0.3409509800000000  0.2361010700000000  0.7879458800000000   0.8409509800000000  0.2638989300000000  0.2120541200000000   0.6472079500000000  0.2923703900000000  0.3861080800000000   0.1472079500000000  0.2076296100000000  0.6138919199999999   0.3527920500000000  0.7923703900000000  0.1138919200000000   0.8527920500000000  0.7076296100000000  0.8861080800000000   0.6921088300000000  0.6333167500000000  0.8053438900000001   0.1921088300000000  0.8666832500000000  0.1946561100000000   0.3078911700000000  0.1333167500000000  0.6946561099999999   0.8078911700000000  0.3666832500000000  0.3053438900000000   0.8093222799999999  0.6189197200000001  0.6461460400000000   0.3093222800000000  0.8810802799999999  0.3538539600000000   0.1906777200000000  0.1189197200000000  0.8538539600000000   0.6906777200000001  0.3810802800000000  0.1461460400000000   0.8408183100000000  0.0385262100000000  0.3195308700000000   0.3408183100000000  0.4614737900000000  0.6804691300000000   0.1591816900000000  0.5385262100000000  0.1804691300000000   0.6591816900000000  0.9614737900000000  0.8195308700000000   0.9117042399999999  0.3666465400000000  0.5096722200000000   0.4117042400000000  0.1333534600000000  0.4903277800000000   0.0882957600000000  0.8666465400000000  0.9903277800000000   0.5882957600000001  0.6333534599999999  0.0096722200000000   0.9269582800000000  0.9689482300000000  0.5995165099999999   0.4269582800000000  0.5310517699999999  0.4004834900000000   0.0730417200000000  0.4689482300000000  0.9004834900000001   0.5730417200000000  0.0310517700000000  0.0995165100000000   0.9235020600000000  0.7045437200000000  0.4340902800000000   0.4235020600000000  0.7954562800000000  0.5659097200000001   0.0764979400000000  0.2045437200000000  0.0659097200000000   0.5764979400000000  0.2954562800000000  0.9340902799999999   0.1710066100000000  0.7557424600000000  0.7690176200000001   0.6710066100000001  0.7442575400000000  0.2309823800000000   0.8289933899999999  0.2557424600000000  0.7309823799999999   0.3289933900000000  0.2442575400000000  0.2690176200000000vasp-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     2     1 0.000 0.000 0.000