# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8ab0d24-c91a-475f-aea1-2d0abf552c88/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 Tb3NbO7 / Cmcm (63) / materials id 756135](https://mdr.nims.go.jp/datasets/e36aa584-0103-4996-a776-6dcf399a911d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  56</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 Tb Nb O   1.0    10.5519394299999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2625285599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4711386500000003 Tb Nb O  12   4  28Direct   0.7731788700000000  0.2925312300000000  0.2500000000000000   0.7731788700000000  0.7074687700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2268211300000000  0.2925312300000000  0.2500000000000000   0.2268211300000000  0.7074687700000000  0.7500000000000000   0.2731788700000000  0.7925312300000000  0.2500000000000000   0.2731788700000000  0.2074687700000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7268211300000000  0.7925312300000000  0.2500000000000000   0.7268211300000000  0.2074687700000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6317183300000000  0.5228601399999999  0.2500000000000000   0.6317183300000000  0.4771398600000000  0.7500000000000000   0.8699183600000000  0.3054231400000000  0.5383200699999999   0.8699183600000000  0.6945768600000000  0.0383200700000000   0.8699183600000000  0.6945768600000000  0.4616799300000000   0.8699183600000000  0.3054231400000000  0.9616799300000000   0.0000000000000000  0.4131399500000000  0.2500000000000000   0.0000000000000000  0.5868600500000001  0.7500000000000000   0.1300816400000000  0.3054231400000000  0.5383200699999999   0.1300816400000000  0.6945768600000000  0.0383200700000000   0.1300816400000000  0.6945768600000000  0.4616799300000000   0.1300816400000000  0.3054231400000000  0.9616799300000000   0.3682816700000000  0.5228601399999999  0.2500000000000000   0.3682816700000000  0.4771398600000000  0.7500000000000000   0.1317183300000000  0.0228601400000000  0.2500000000000000   0.1317183300000000  0.9771398600000000  0.7500000000000000   0.3699183600000000  0.8054231400000000  0.5383200699999999   0.3699183600000000  0.1945768600000000  0.0383200700000000   0.3699183600000000  0.1945768600000000  0.4616799300000000   0.3699183600000000  0.8054231400000000  0.9616799300000000   0.5000000000000000  0.9131399500000000  0.2500000000000000   0.5000000000000000  0.0868600500000000  0.7500000000000000   0.6300816400000000  0.8054231400000000  0.5383200699999999   0.6300816400000000  0.1945768600000000  0.0383200700000000   0.6300816400000000  0.1945768600000000  0.4616799300000000   0.6300816400000000  0.8054231400000000  0.9616799300000000   0.8682816700000000  0.0228601400000000  0.2500000000000000   0.8682816700000000  0.9771398600000000  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     3 0.000 0.000 0.000