# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1990d25-66f4-4335-99db-087fab29136f/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 Ba3Er4O9 / R3 (146) / materials id 14853](https://mdr.nims.go.jp/datasets/5b80a380-267a-4f36-8797-9435bab13bb1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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 Ba Er   1.0     6.0179923000000004    0.0000005500000000    0.0000000000000000    -3.0089966100000001    5.2117339500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.0485593900000012 O Ba Er  27   9  12Direct   0.6526135000000000  0.7706572200000000  0.3061177500000000   0.2293427800000000  0.8819562800000000  0.3061177500000000   0.1180437200000000  0.3473865000000000  0.3061177500000000   0.6790867600000000  0.7904074300000000  0.1937558200000000   0.2095925700000000  0.8886793200000001  0.1937558200000000   0.1113206800000000  0.3209132400000000  0.1937558200000000   0.7773120700000000  0.1114788800000000  0.0838172300000000   0.3341668100000000  0.2226879300000000  0.0838172300000000   0.8885211200000001  0.6658331900000001  0.0838172300000000   0.3192801700000000  0.1039905500000000  0.6394510799999999   0.8960094500000000  0.2152896200000000  0.6394510799999999   0.7847103800000000  0.6807198300000000  0.6394510799999999   0.3457534300000000  0.1237407700000000  0.5270891500000000   0.8762592300000001  0.2220126500000000  0.5270891500000000   0.7779873500000000  0.6542465700000000  0.5270891500000000   0.4439787400000000  0.4448122100000000  0.4171505600000000   0.0008334800000000  0.5560212600000001  0.4171505600000000   0.5551877900000000  0.9991665199999999  0.4171505600000000   0.9859468300000001  0.4373238800000000  0.9727844200000000   0.5626761200000000  0.5486229500000002  0.9727844200000000   0.4513770500000000  0.0140531700000000  0.9727844200000000   0.0124201000000000  0.4570741000000000  0.8604224900000000   0.5429259000000000  0.5553459800000000  0.8604224900000000   0.4446540200000000  0.9875799000000000  0.8604224900000000   0.1106454000000000  0.7781455500000000  0.7504838899999999   0.6675001400000000  0.8893546000000000  0.7504838899999999   0.2218544500000000  0.3324998600000000  0.7504838899999999   0.6666666700000000  0.3333333300000000  0.3327908400000000   0.6666666700000000  0.3333333300000000  0.1683929100000000   0.3333333300000000  0.6666666700000000  0.0866047700000000   0.3333333300000000  0.6666666700000000  0.6661241700000000   0.3333333300000000  0.6666666700000000  0.5017262499999999   0.0000000000000000  0.0000000000000000  0.4199381100000000   0.0000000000000000  0.0000000000000000  0.9994575100000000   0.0000000000000000  0.0000000000000000  0.8350595800000000   0.6666666700000000  0.3333333300000000  0.7532714400000000   0.3333333300000000  0.6666666700000000  0.2408685800000000   0.0000000000000000  0.0000000000000000  0.1351271700000000   0.0000000000000000  0.0000000000000000  0.2601088100000000   0.6666666700000000  0.3333333300000000  0.0321678200000000   0.0000000000000000  0.0000000000000000  0.5742019199999999   0.6666666700000000  0.3333333300000000  0.4684605100000000   0.6666666700000000  0.3333333300000000  0.5934421400000001   0.3333333300000000  0.6666666700000000  0.3655011600000000   0.6666666700000000  0.3333333300000000  0.9075352500000000   0.3333333300000000  0.6666666700000000  0.8017938400000000   0.3333333300000000  0.6666666700000000  0.9267754700000000   0.0000000000000000  0.0000000000000000  0.6988344900000000vasp-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     4     4     1 0.000 0.000 0.000