# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33506120-79b0-4e4c-a73b-2acc516a83ee/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 Ba3(BN2)2 / P2_12_12_1 (19) / materials id 30905](https://mdr.nims.go.jp/datasets/ff4ba70d-6faa-49a9-85c0-543cb9fae9dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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   1.0     4.2315523900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0345852099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6839950600000009 Ba B N  12   8  16Direct   0.9021102500000000  0.3127460100000000  0.8860207700000000   0.4021102500000000  0.1872539900000000  0.1139792300000000   0.0978897500000000  0.8127460100000000  0.6139792300000000   0.5978897500000000  0.6872539900000000  0.3860207700000000   0.7711245600000000  0.1550385400000000  0.5930149800000000   0.2711245600000000  0.3449614600000000  0.4069850200000000   0.2288754400000000  0.6550385400000001  0.9069850200000000   0.7288754399999999  0.8449614599999999  0.0930149800000000   0.6490139400000000  0.9635450300000000  0.8297455900000000   0.1490139400000000  0.5364549700000000  0.1702544100000000   0.3509860600000000  0.4635450300000000  0.6702544100000001   0.8509860600000000  0.0364549700000000  0.3297455900000000   0.2667138200000000  0.1424106200000000  0.7385451400000000   0.7667138200000000  0.3575893800000000  0.2614548600000000   0.7332861800000000  0.6424106199999999  0.7614548600000000   0.2332861800000000  0.8575893800000001  0.2385451400000000   0.4047137900000000  0.0000488900000000  0.4793300200000000   0.9047137900000000  0.4999511100000000  0.5206699800000000   0.5952862100000000  0.5000488900000000  0.0206699800000000   0.0952862100000000  0.9999511100000000  0.9793300200000000   0.5884738400000000  0.7477445300000001  0.7418991900000000   0.0884738400000000  0.7522554700000000  0.2581008100000000   0.4115261600000000  0.2477445300000000  0.7581008100000000   0.9115261600000000  0.2522554700000000  0.2418991900000000   0.1489019900000000  0.0330570100000000  0.7155679300000000   0.6489019899999999  0.4669429900000000  0.2844320700000000   0.8510980100000000  0.5330570100000001  0.7844320700000000   0.3510980100000000  0.9669429899999999  0.2155679300000000   0.9271871500000000  0.1008907500000000  0.9955042500000000   0.4271871500000000  0.3991092500000000  0.0044957500000000   0.0728128500000000  0.6008907500000000  0.5044957500000000   0.5728128500000000  0.8991092500000000  0.4955042500000000   0.7825784600000000  0.3882955600000000  0.5363453200000000   0.2825784600000000  0.1117044400000000  0.4636546800000000   0.2174215400000000  0.8882955600000000  0.9636546800000000   0.7174215400000000  0.6117044400000000  0.0363453200000000vasp-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     5     2     1 0.000 0.000 0.000