# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/845f6206-2b7c-41d9-9c43-39e13374e7e9/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 Tb3TaO7 / Cmcm (63) / materials id 754550](https://mdr.nims.go.jp/datasets/d9885abb-0e28-4b86-af1d-a6ae9b3058bc)

## 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta O   1.0    10.5436701700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2655478599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4553252900000002 Tb Ta O  12   4  28Direct   0.2722112300000000  0.2912222400000000  0.2500000000000000   0.2722112300000000  0.7087777600000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7277887700000000  0.2912222400000000  0.2500000000000000   0.7277887700000000  0.7087777600000000  0.7500000000000000   0.7722112300000000  0.7912222400000000  0.2500000000000000   0.7722112300000000  0.2087777600000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2277887700000000  0.7912222400000000  0.2500000000000000   0.2277887700000000  0.2087777600000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1316918900000000  0.5223098200000000  0.2500000000000000   0.1316918900000000  0.4776901800000000  0.7500000000000000   0.3705333600000000  0.6932232700000001  0.0371338400000000   0.3705333600000000  0.6932232700000001  0.4628661600000000   0.3705333600000000  0.3067767300000000  0.9628661600000000   0.3705333600000000  0.3067767300000000  0.5371338400000000   0.5000000000000000  0.5820376899999999  0.7500000000000000   0.5000000000000000  0.4179623100000000  0.2500000000000000   0.6294666400000000  0.6932232700000001  0.0371338400000000   0.6294666400000000  0.3067767300000000  0.5371338400000000   0.6294666400000000  0.6932232700000001  0.4628661600000000   0.6294666400000000  0.3067767300000000  0.9628661600000000   0.8683081100000000  0.4776901800000000  0.7500000000000000   0.8683081100000000  0.5223098200000000  0.2500000000000000   0.6316918899999999  0.0223098200000000  0.2500000000000000   0.6316918899999999  0.9776901800000000  0.7500000000000000   0.8705333600000000  0.1932232700000000  0.0371338400000000   0.8705333600000000  0.1932232700000000  0.4628661600000000   0.8705333600000000  0.8067767299999999  0.9628661600000000   0.8705333600000000  0.8067767299999999  0.5371338400000000   0.0000000000000000  0.0820376900000000  0.7500000000000000   0.0000000000000000  0.9179623100000001  0.2500000000000000   0.1294666400000000  0.1932232700000000  0.0371338400000000   0.1294666400000000  0.8067767299999999  0.5371338400000000   0.1294666400000000  0.1932232700000000  0.4628661600000000   0.1294666400000000  0.8067767299999999  0.9628661600000000   0.3683081100000000  0.9776901800000000  0.7500000000000000   0.3683081100000000  0.0223098200000000  0.2500000000000000vasp-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