# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5adba5d1-0264-47b4-a6af-83ae4208fb6f/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 NdTa7O19 / P-6c2 (188) / materials id 14676](https://mdr.nims.go.jp/datasets/a1e10cc0-8772-4913-a7f2-667bef994010)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   2</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Nd Ta   1.0     6.2176352699999997    0.0000000000000000    0.0000000000000000    -3.1088176299999999    5.3846300899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9990190500000011 O Nd Ta  38   2  14Direct   0.0000000000000000  0.0000000000000000  0.1305425100000000   0.0000000000000000  0.0000000000000000  0.3694574900000000   0.0000000000000000  0.0000000000000000  0.8694574900000001   0.0000000000000000  0.0000000000000000  0.6305425099999999   0.3333333300000000  0.6666666700000000  0.1686241900000000   0.3333333300000000  0.6666666700000000  0.3313758100000000   0.3333333300000000  0.6666666700000000  0.8313758099999999   0.3333333300000000  0.6666666700000000  0.6686241900000001   0.0421728000000000  0.2864935000000000  0.2500000000000000   0.7135065000000000  0.7556792999999999  0.2500000000000000   0.2443207000000000  0.9578272000000000  0.2500000000000000   0.2443207000000000  0.2864935000000000  0.7500000000000000   0.7135065000000000  0.9578272000000000  0.7500000000000000   0.0421728000000000  0.7556792999999999  0.7500000000000000   0.6155981100000000  0.9022536200000000  0.9431232800000000   0.0977463800000000  0.3844018900000000  0.0568767200000000   0.9147177100000000  0.3334105500000000  0.6534090500000000   0.4186928300000000  0.0852822900000000  0.8465909500000000   0.6665894500000000  0.5813071700000000  0.8465909500000000   0.6665894500000000  0.5813071700000000  0.6534090500000000   0.4186928300000000  0.0852822900000000  0.6534090500000000   0.6665894500000000  0.0852822900000000  0.3465909500000000   0.4186928300000000  0.3334105500000000  0.3465909500000000   0.9147177100000000  0.5813071700000000  0.3465909500000000   0.4186928300000000  0.3334105500000000  0.1534090500000000   0.9147177100000000  0.5813071700000000  0.1534090500000000   0.9147177100000000  0.3334105500000000  0.8465909500000000   0.6665894500000000  0.0852822900000000  0.1534090500000000   0.0977463800000000  0.3844018900000000  0.4431232800000000   0.2866555200000000  0.9022536200000000  0.0568767200000000   0.6155981100000000  0.7133444799999999  0.0568767200000000   0.6155981100000000  0.7133444799999999  0.4431232800000000   0.2866555200000000  0.9022536200000000  0.4431232800000000   0.6155981100000000  0.9022536200000000  0.5568767200000000   0.2866555200000000  0.3844018900000000  0.5568767200000000   0.0977463800000000  0.7133444799999999  0.5568767200000000   0.2866555200000000  0.3844018900000000  0.9431232800000000   0.0977463800000000  0.7133444799999999  0.9431232800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0286899800000000  0.3336918400000000  0.1559722200000000   0.6663081600000000  0.6949981400000000  0.1559722200000000   0.0286899800000000  0.3336918400000000  0.3440277800000000   0.6663081600000000  0.6949981400000000  0.3440277800000000   0.3050018600000000  0.9713100200000000  0.3440277800000000   0.6663081600000000  0.9713100200000000  0.6559722200000000   0.3050018600000000  0.3336918400000000  0.6559722200000000   0.3050018600000000  0.3336918400000000  0.8440277800000000   0.6663081600000000  0.9713100200000000  0.8440277800000000   0.0286899800000000  0.6949981400000000  0.6559722200000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.0286899800000000  0.6949981400000000  0.8440277800000000   0.3050018600000000  0.9713100200000000  0.1559722200000000vasp-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