# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc70cea9-3551-41ed-9e90-9b9d82ceb344/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 BaSc2O4 / C2/c (15) / materials id 3564](https://mdr.nims.go.jp/datasets/e0e2a9bc-d6f5-4115-989b-2f6bc36f0219)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  12</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 O Sc Ba   1.0     9.8131607200000008    0.0000000000000000   -0.0064286500000000     0.0000000000000000    5.7884881000000004    0.0000000000000000    -0.0263963600000000    0.0000000000000000   20.4904228400000008 O Sc Ba  48  24  12Direct   0.3305561300000000  0.8491745600000000  0.3756678000000000   0.6694438700000001  0.8491745600000000  0.1243322000000000   0.6694438700000001  0.1508254400000000  0.6243322000000000   0.3305561300000000  0.1508254400000000  0.8756678000000000   0.5000000000000000  0.4185758400000000  0.2500000000000000   0.5000000000000000  0.5814241600000001  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7373584500000000  0.1273132600000000  0.2488446900000000   0.2626415500000000  0.1273132600000000  0.2511553100000000   0.2626415500000000  0.8726867400000000  0.7511553100000000   0.7373584500000000  0.8726867400000000  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0.0000000000000000  0.9185758400000000  0.2500000000000000   0.0000000000000000  0.0814241600000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2373584500000000  0.6273132600000000  0.2488446900000000   0.7626415500000000  0.6273132600000000  0.2511553100000000   0.7626415500000000  0.3726867400000000  0.7511553100000000   0.2373584500000000  0.3726867400000000  0.7488446900000000   0.0687142800000000  0.6560298200000000  0.3763066700000000   0.9312857200000000  0.6560298200000000  0.1236933300000000   0.9312857200000000  0.3439701800000000  0.6236933300000000   0.0687142800000000  0.3439701800000000  0.8763066700000000   0.1527679400000000  0.5524803400000000  0.4967406000000000   0.8472320600000001  0.5524803400000000  0.0032594000000000   0.8935518300000000  0.8619928600000000  0.6197075700000000   0.1064481700000000  0.8619928600000000  0.8802924300000000   0.1064481700000000  0.1380071400000000  0.3802924300000000   0.8935518300000000  0.1380071400000000  0.1197075700000000   0.1527679400000000  0.4475196600000000  0.9967406000000000   0.8472320600000001  0.4475196600000000  0.5032594000000000   0.1639996300000000  0.8764143900000000  0.4469973200000000   0.8360003700000000  0.8764143900000000  0.0530026800000000   0.8360003700000000  0.1235856100000000  0.5530026800000001   0.1639996300000000  0.1235856100000000  0.9469973200000000   0.4974357700000000  0.8797618800000000  0.0697754700000000   0.5025642299999999  0.8797618800000000  0.4302245300000000   0.5025642299999999  0.1202381200000000  0.9302245300000000   0.4974357700000000  0.1202381200000000  0.5697754700000000   0.1683919500000000  0.8856336000000000  0.3050625200000000   0.8316080500000000  0.8856336000000000  0.1949374800000000   0.8316080500000000  0.1143664000000000  0.6949374800000000   0.1683919500000000  0.1143664000000000  0.8050625200000000   0.6639996300000000  0.3764143900000000  0.4469973200000000   0.3360003700000000  0.3764143900000000  0.0530026800000000   0.3360003700000000  0.6235856100000000  0.5530026800000001   0.6639996300000000  0.6235856100000000  0.9469973200000000   0.9974357700000001  0.3797618800000000  0.0697754700000000   0.0025642300000000  0.3797618800000000  0.4302245300000000   0.0025642300000000  0.6202381200000000  0.9302245300000000   0.9974357700000001  0.6202381200000000  0.5697754700000000   0.6683919500000000  0.3856336000000000  0.3050625200000000   0.3316080500000000  0.3856336000000000  0.1949374800000000   0.3316080500000000  0.6143664000000000  0.6949374800000000   0.6683919500000000  0.6143664000000000  0.8050625200000000   0.1652284600000000  0.8867222200000000  0.1380652000000000   0.8347715400000000  0.8867222200000000  0.3619348000000000   0.8347715400000000  0.1132777800000000  0.8619348000000000   0.1652284600000000  0.1132777800000000  0.6380652000000000   0.5000000000000000  0.8868559200000000  0.2500000000000000   0.5000000000000000  0.1131440800000000  0.7500000000000000   0.6652284600000000  0.3867222200000000  0.1380652000000000   0.3347715400000000  0.3867222200000000  0.3619348000000000   0.3347715400000000  0.6132777800000000  0.8619348000000000   0.6652284600000000  0.6132777800000000  0.6380652000000000   0.0000000000000000  0.3868559200000000  0.2500000000000000   0.0000000000000000  0.6131440800000000  0.7500000000000000vasp-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     3     1 0.000 0.000 0.000