# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c289187-c9c5-4932-bcc6-407a696d080c/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 Ba4In6O13 / Iba2 (45) / materials id 622930](https://mdr.nims.go.jp/datasets/5c0743c3-7be4-4ee0-95f8-225d7eedd54e)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 24In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000 52O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 In O 1.0 11.8718886799999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.9765122400000017 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.8207534799999996 Ba In O 16 24 52Direct 0.3668402300000000 0.6559024200000000 0.5077795100000000 0.8668402300000000 0.8440975800000000 0.5077795100000000 0.3775116000000000 0.8357455499999999 0.5011399700000000 0.6331597700000000 0.6559024200000000 0.0077795100000000 0.1331597700000000 0.8440975800000000 0.0077795100000000 0.6224883999999999 0.8357455499999999 0.0011399700000000 0.1224884000000000 0.6642544500000001 0.0011399700000000 0.8775116000000001 0.6642544500000001 0.5011399700000000 0.8668402300000000 0.1559024200000000 0.0077795100000000 0.3668402300000000 0.3440975800000000 0.0077795100000000 0.8775116000000001 0.3357455500000000 0.0011399700000000 0.1331597700000000 0.1559024200000000 0.5077795100000000 0.6331597700000000 0.3440975800000000 0.5077795100000000 0.1224884000000000 0.3357455500000000 0.5011399700000000 0.6224883999999999 0.1642544500000000 0.5011399700000000 0.3775116000000000 0.1642544500000000 0.0011399700000000 0.3941508800000000 0.9522995900000000 0.0029455400000000 0.1284435700000000 0.9629085200000000 0.5637209400000001 0.6058491200000000 0.9522995900000000 0.5029455400000000 0.6239713300000000 0.7462630900000000 0.5024472600000001 0.8760286700000000 0.7537369100000000 0.0024472600000000 0.1058491200000000 0.5477004100000000 0.5029455400000000 0.3715564300000000 0.5370914800000000 0.0637209400000000 0.8941508800000000 0.5477004100000000 0.0029455400000000 0.6284435700000000 0.5370914800000000 0.5637209400000001 0.8715564300000000 0.9629085200000000 0.0637209400000000 0.3760286700000000 0.7462630900000000 0.0024472600000000 0.1239713300000000 0.7537369100000000 0.5024472600000001 0.8941508800000000 0.4522995900000000 0.5029455400000000 0.6284435700000000 0.4629085200000000 0.0637209400000000 0.1058491200000000 0.4522995900000000 0.0029455400000000 0.1239713300000000 0.2462630900000000 0.0024472600000000 0.3760286700000000 0.2537369100000000 0.5024472600000001 0.6058491200000000 0.0477004100000000 0.0029455400000000 0.8715564300000000 0.0370914800000000 0.5637209400000001 0.3941508800000000 0.0477004100000000 0.5029455400000000 0.1284435700000000 0.0370914800000000 0.0637209400000000 0.3715564300000000 0.4629085200000000 0.5637209400000001 0.8760286700000000 0.2462630900000000 0.5024472600000001 0.6239713300000000 0.2537369100000000 0.0024472600000000 0.7494573400000000 0.7472946899999999 0.2514257100000000 0.1342722000000000 0.8675198100000000 0.4967761100000000 0.9223327900000000 0.5458290900000000 0.3709018100000000 0.7190054699999999 0.5356292899999999 0.8984323400000001 0.7809945300000000 0.9643707100000000 0.3984323400000000 0.4223327900000000 0.9541709100000000 0.3709018100000000 0.3657278000000000 0.6324801900000000 0.9967761100000000 0.5000000000000000 0.5000000000000000 0.7911496900000000 0.5000000000000000 0.5000000000000000 0.2911496900000000 0.5776672100000000 0.9541709100000000 0.8709018100000000 0.7505426600000000 0.7527053100000000 0.7514257100000000 0.4962400100000000 0.7398995600000000 0.2597568100000000 0.0037599900000000 0.7601004400000000 0.7597568100000001 0.6173575700000000 0.8543074400000000 0.4812620800000000 0.2505426600000000 0.7472946899999999 0.7514257100000000 0.9962400100000000 0.7601004400000000 0.2597568100000000 0.2494573400000000 0.7527053100000000 0.2514257100000000 0.6342722000000001 0.6324801900000000 0.4967761100000000 0.3826424300000000 0.8543074400000000 0.9812620800000000 0.2190054700000000 0.9643707100000000 0.8984323400000001 0.1173575700000000 0.6456925600000001 0.4812620800000000 0.8826424300000000 0.6456925600000001 0.9812620800000000 0.5037599900000000 0.7398995600000000 0.7597568100000001 0.0776672100000000 0.5458290900000000 0.8709018100000000 0.2809945300000000 0.5356292899999999 0.3984323400000000 0.8657277999999999 0.8675198100000000 0.9967761100000000 0.2494573400000000 0.2472946900000000 0.7514257100000000 0.6342722000000001 0.3675198100000000 0.9967761100000000 0.4223327900000000 0.0458290900000000 0.8709018100000000 0.2190054700000000 0.0356292900000000 0.3984323400000000 0.2809945300000000 0.4643707100000000 0.8984323400000001 0.9223327900000000 0.4541709100000000 0.8709018100000000 0.8657277999999999 0.1324801900000000 0.4967761100000000 0.0000000000000000 0.0000000000000000 0.2911496900000000 0.0000000000000000 0.0000000000000000 0.7911496900000000 0.0776672100000000 0.4541709100000000 0.3709018100000000 0.2505426600000000 0.2527053100000000 0.2514257100000000 0.9962400100000000 0.2398995600000000 0.7597568100000001 0.5037599900000000 0.2601004400000000 0.2597568100000000 0.1173575700000000 0.3543074400000000 0.9812620800000000 0.7505426600000000 0.2472946900000000 0.2514257100000000 0.4962400100000000 0.2601004400000000 0.7597568100000001 0.7494573400000000 0.2527053100000000 0.7514257100000000 0.1342722000000000 0.1324801900000000 0.9967761100000000 0.8826424300000000 0.3543074400000000 0.4812620800000000 0.7190054699999999 0.4643707100000000 0.3984323400000000 0.6173575700000000 0.1456925600000000 0.9812620800000000 0.3826424300000000 0.1456925600000000 0.4812620800000000 0.0037599900000000 0.2398995600000000 0.2597568100000000 0.5776672100000000 0.0458290900000000 0.3709018100000000 0.7809945300000000 0.0356292900000000 0.8984323400000001 0.3657278000000000 0.3675198100000000 0.4967761100000000vasp-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 2 1 3 0.000 0.000 0.000