# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccab6a11-219e-4265-aad9-9f48501a42c7/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 Ba5Ta4O15 / P-3m1 (164) / materials id 504554](https://mdr.nims.go.jp/datasets/60e91ec8-f996-40e1-9927-e975c6f9b437)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  60</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Ta O   1.0     5.7846824100000003    0.0000000000000000    0.0000000000000000    -2.8923412100000001    5.0096819200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8154453000000004 Ba Ta O   5   4  15Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.7881905200000000   0.6666666700000000  0.3333333300000000  0.2118094800000000   0.3333333300000000  0.6666666700000000  0.4315538400000000   0.6666666700000000  0.3333333300000000  0.5684461599999999   0.0000000000000000  0.0000000000000000  0.6862372200000000   0.0000000000000000  0.0000000000000000  0.3137627800000000   0.3333333300000000  0.6666666700000000  0.1037099500000000   0.6666666700000000  0.3333333300000000  0.8962900499999999   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1681658200000000  0.8318341800000000  0.1911359800000000   0.1681658200000000  0.3363316500000000  0.1911359800000000   0.6636683500000000  0.8318341800000000  0.1911359800000000   0.3363316500000000  0.1681658200000000  0.8088640200000000   0.8318341800000000  0.6636683500000000  0.8088640200000000   0.8318341800000000  0.1681658200000000  0.8088640200000000   0.1643225400000000  0.8356774600000000  0.6131482400000000   0.1643225400000000  0.3286450800000000  0.6131482400000000   0.6713549200000000  0.8356774600000000  0.6131482400000000   0.3286450800000000  0.1643225400000000  0.3868517600000000   0.8356774600000000  0.6713549200000000  0.3868517600000000   0.8356774600000000  0.1643225400000000  0.3868517600000000vasp-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     2 0.000 0.000 0.000