# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26ab0128-0c98-4a59-9905-e1a66c58e29d/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 Ba2Cu2O5 / Pna2_1 (33) / materials id 772788](https://mdr.nims.go.jp/datasets/08958afd-4129-4787-930c-42070560bdd5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  60</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/POSCAR-unitcell Ba Cu O   1.0    10.6366585100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1103226599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8644473399999999 Ba Cu O   8   8  20Direct   0.9569655300000000  0.6828419400000000  0.8651454199999999   0.7913175200000000  0.6727046600000000  0.5429748900000000   0.7086824800000000  0.1727046600000000  0.0429748900000000   0.5430344700000000  0.1828419400000000  0.3651454200000000   0.4569655300000000  0.8171580600000000  0.8651454199999999   0.2913175200000000  0.8272953400000000  0.5429748900000000   0.2086824800000000  0.3272953400000000  0.0429748900000000   0.0430344700000000  0.3171580600000000  0.3651454200000000   0.9874121400000000  0.8369640600000000  0.1574713000000000   0.7644562699999999  0.6604612800000000  0.2469929900000000   0.7355437300000001  0.1604612800000000  0.7469929900000001   0.5125878600000000  0.3369640600000000  0.6574713000000000   0.4874121400000000  0.6630359400000000  0.1574713000000000   0.2644562700000000  0.8395387200000000  0.2469929900000000   0.2355437300000000  0.3395387200000000  0.7469929900000001   0.0125878600000000  0.1630359400000000  0.6574713000000000   0.9179612699999999  0.8262748400000000  0.2796510500000000   0.9551847600000000  0.1720084700000000  0.5339779200000000   0.8749131300000000  0.9465132900000000  0.7031514600000000   0.8350094800000000  0.6639797199999999  0.1246926100000000   0.7930353900000000  0.1777102500000000  0.8699423100000000   0.7069646100000000  0.6777102500000001  0.3699423100000000   0.6649905199999999  0.1639797200000000  0.6246926100000000   0.6250868700000001  0.4465132900000000  0.2031514600000000   0.5448152399999999  0.6720084700000000  0.0339779200000000   0.5820387300000001  0.3262748400000000  0.7796510500000000   0.4179612700000000  0.6737251600000000  0.2796510500000000   0.4551847600000000  0.3279915300000000  0.5339779200000000   0.3749131300000000  0.5534867100000000  0.7031514600000000   0.3350094800000000  0.8360202800000001  0.1246926100000000   0.2930353900000000  0.3222897500000000  0.8699423100000000   0.2069646100000000  0.8222897500000000  0.3699423100000000   0.1649905200000000  0.3360202800000000  0.6246926100000000   0.1250868700000000  0.0534867100000000  0.2031514600000000   0.0448152400000000  0.8279915300000000  0.0339779200000000   0.0820387300000000  0.1737251600000000  0.7796510500000000vasp-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     5     1 0.000 0.000 0.000