# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e774936-a8f8-4efe-8750-ac519203d7d7/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 Ba3Dy4O9 / R3 (146) / materials id 8974](https://mdr.nims.go.jp/datasets/a4e11ed5-785d-4563-95d8-80d785d811ef)

## 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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_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 Dy   1.0     6.0663978199999997    0.0000002400000000    0.0000000000000000    -3.0331991199999999    5.2536544999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.3242856799999991 O Ba Dy  27   9  12Direct   0.9844303500000000  0.4261809500000000  0.9742262800000000   0.5738190500000000  0.5582494000000000  0.9742262800000000   0.4417506000000000  0.0155696500000000  0.9742262800000000   0.0119598300000000  0.4499938400000000  0.8620580600000000   0.5500061600000000  0.5619659800000000  0.8620580600000000   0.4380340200000000  0.9880401700000000  0.8620580600000000   0.1029299900000000  0.7712779800000000  0.7526360599999999   0.6683479900000000  0.8970700100000000  0.7526360599999999   0.2287220200000000  0.3316520100000000  0.7526360599999999   0.6510970200000000  0.7595142800000000  0.3075596100000000   0.2404857200000000  0.8915827300000000  0.3075596100000000   0.1084172700000000  0.3489029800000000  0.3075596100000000   0.6786265000000000  0.7833271800000000  0.1953913900000000   0.2166728200000000  0.8952993100000000  0.1953913900000000   0.1047006900000000  0.3213735000000000  0.1953913900000000   0.7695966599999999  0.1046113200000000  0.0859693900000000   0.3350146600000000  0.2304033400000000  0.0859693900000000   0.8953886800000000  0.6649853400000000  0.0859693900000000   0.3177636900000000  0.0928476200000000  0.6408929400000001   0.9071523800000000  0.2249160600000000  0.6408929400000001   0.7750839400000000  0.6822363100000000  0.6408929400000001   0.3452931700000000  0.1166605100000000  0.5287247300000000   0.8833394900000000  0.2286326500000000  0.5287247300000000   0.7713673500000000  0.6547068300000001  0.5287247300000000   0.4362633200000000  0.4379446500000000  0.4193027200000000   0.0016813300000000  0.5637366800000000  0.4193027200000000   0.5620553500000001  0.9983186700000000  0.4193027200000000   0.3333333300000000  0.6666666700000000  0.6690594599999999   0.0000000000000000  0.0000000000000000  0.8367056700000000   0.6666666700000000  0.3333333300000000  0.7587066700000000   0.0000000000000000  0.0000000000000000  0.0023927900000000   0.6666666700000000  0.3333333300000000  0.1700390100000000   0.3333333300000000  0.6666666700000000  0.0920400100000000   0.6666666700000000  0.3333333300000000  0.3357261200000000   0.3333333300000000  0.6666666700000000  0.5033723400000000   0.0000000000000000  0.0000000000000000  0.4253733400000000   0.6666666700000000  0.3333333300000000  0.9094171300000000   0.3333333300000000  0.6666666700000000  0.8037897400000000   0.3333333300000000  0.6666666700000000  0.9292775800000000   0.0000000000000000  0.0000000000000000  0.7008492500000000   0.3333333300000000  0.6666666700000000  0.2427504700000000   0.0000000000000000  0.0000000000000000  0.1371230800000000   0.0000000000000000  0.0000000000000000  0.2626109100000000   0.6666666700000000  0.3333333300000000  0.0341825900000000   0.0000000000000000  0.0000000000000000  0.5760837999999999   0.6666666700000000  0.3333333300000000  0.4704564100000000   0.6666666700000000  0.3333333300000000  0.5959442500000001   0.3333333300000000  0.6666666700000000  0.3675159200000000vasp-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