# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f85b365d-0bed-4ef6-84a7-59ee8316b01c/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 Ba3Tm4O9 / R3 (146) / materials id 14322](https://mdr.nims.go.jp/datasets/29ec345d-a142-45ff-8f28-c4aa2e053e35)

## 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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm   1.0     5.9928461799999999    0.0000003700000000    0.0000000000000000    -2.9964233899999999    5.1899568599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.9146393999999987 O Ba Tm  27   9  12Direct   0.1229092800000000  0.3469405500000000  0.3073387500000000   0.6530594500000000  0.7759687300000000  0.3073387500000000   0.2240312700000000  0.8770907200000000  0.3073387500000000   0.1162193200000000  0.3208625800000000  0.1949214000000000   0.6791374200000000  0.7953567400000000  0.1949214000000000   0.2046432600000000  0.8837806800000000  0.1949214000000000   0.3339982200000000  0.2184661000000000  0.0848605600000000   0.8844679000000000  0.6660017800000000  0.0848605600000000   0.7815339000000000  0.1155321000000000  0.0848605600000000   0.7895759500000000  0.6802738900000000  0.6406720800000000   0.3197261100000000  0.1093020600000000  0.6406720800000000   0.8906979400000000  0.2104240500000000  0.6406720800000000   0.7828859800000000  0.6541959100000000  0.5282547300000000   0.3458040900000000  0.1286900700000000  0.5282547300000000   0.8713099300000000  0.2171140200000000  0.5282547300000000   0.0006648900000000  0.5517994399999999  0.4181938900000000   0.5511345700000000  0.9993351100000000  0.4181938900000000   0.4482005600000000  0.4488654300000000  0.4181938900000000   0.4562426200000000  0.0136072200000000  0.9740054100000000   0.9863927800000000  0.4426354000000000  0.9740054100000000   0.5573646000000000  0.5437573800000000  0.9740054100000000   0.4495526500000000  0.9875292500000000  0.8615880600000000   0.0124707500000000  0.4620234000000000  0.8615880600000000   0.5379766000000000  0.5504473500000000  0.8615880600000000   0.6673315500000000  0.8851327700000000  0.7515272300000000   0.2178012300000000  0.3326684500000000  0.7515272300000000   0.1148672300000000  0.7821987699999999  0.7515272300000000   0.0000000000000000  0.0000000000000000  0.0001389300000000   0.6666666700000000  0.3333333300000000  0.1697219500000000   0.3333333300000000  0.6666666700000000  0.0868005200000000   0.6666666700000000  0.3333333300000000  0.3334722700000000   0.3333333300000000  0.6666666700000000  0.5030552900000000   0.0000000000000000  0.0000000000000000  0.4201338600000000   0.3333333300000000  0.6666666700000000  0.6668056000000000   0.0000000000000000  0.0000000000000000  0.8363886200000000   0.6666666700000000  0.3333333300000000  0.7534671900000001   0.3333333300000000  0.6666666700000000  0.2420800100000000   0.0000000000000000  0.0000000000000000  0.1361955700000000   0.0000000000000000  0.0000000000000000  0.2609553500000000   0.6666666700000000  0.3333333300000000  0.0332454900000000   0.0000000000000000  0.0000000000000000  0.5754133400000000   0.6666666700000000  0.3333333300000000  0.4695289100000000   0.6666666700000000  0.3333333300000000  0.5942886900000000   0.3333333300000000  0.6666666700000000  0.3665788200000000   0.6666666700000000  0.3333333300000000  0.9087466700000000   0.3333333300000000  0.6666666700000000  0.8028622400000001   0.3333333300000000  0.6666666700000000  0.9276220200000000   0.0000000000000000  0.0000000000000000  0.6999121600000000vasp-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