# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9303902-be6f-43ea-bde9-12371ef10d93/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 DyTa7O19 / P-6c2 (188) / materials id 15492](https://mdr.nims.go.jp/datasets/7eab3219-9f34-427d-9534-7ed9e4d61a54)

## 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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_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 Dy Ta   1.0     6.1981408800000004    0.0000000000000000    0.0000000000000000    -3.0990704299999998    5.3677474600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9107775499999988 O Dy Ta  38   2  14Direct   0.0000000000000000  0.0000000000000000  0.3703415200000000   0.0000000000000000  0.0000000000000000  0.1296584800000000   0.0000000000000000  0.0000000000000000  0.6296584800000000   0.0000000000000000  0.0000000000000000  0.8703415200000000   0.3333333300000000  0.6666666700000000  0.3327007200000000   0.3333333300000000  0.6666666700000000  0.1672992800000000   0.3333333300000000  0.6666666700000000  0.6672992799999999   0.3333333300000000  0.6666666700000000  0.8327007200000001   0.4188333000000000  0.0850534000000000  0.3469244700000000   0.6662201000000000  0.0850534000000000  0.6530755300000000   0.6662201000000000  0.5811667000000000  0.3469244700000000   0.9149465999999999  0.3337799000000000  0.3469244700000000   0.6662201000000000  0.5811667000000000  0.1530755300000000   0.9149465999999999  0.3337799000000000  0.1530755300000000   0.4188333000000000  0.0850534000000000  0.1530755300000000   0.9149465999999999  0.5811667000000000  0.8469244700000000   0.0438506400000000  0.2865074400000000  0.7500000000000000   0.7134925599999999  0.7573432000000000  0.7500000000000000   0.2426568000000000  0.9561493599999999  0.7500000000000000   0.2426568000000000  0.2865074400000000  0.2500000000000000   0.7134925599999999  0.9561493599999999  0.2500000000000000   0.0438506400000000  0.7573432000000000  0.2500000000000000   0.0966923300000000  0.3769709300000000  0.9442793200000000   0.6230290700000001  0.7197213900000000  0.5557206800000001   0.2802786100000000  0.9033076700000000  0.5557206800000001   0.2802786100000000  0.9033076700000000  0.9442793200000000   0.6230290700000001  0.7197213900000000  0.9442793200000000   0.2802786100000000  0.3769709300000000  0.0557206800000000   0.6230290700000001  0.9033076700000000  0.0557206800000000   0.0966923300000000  0.7197213900000000  0.0557206800000000   0.6230290700000001  0.9033076700000000  0.4442793200000000   0.0966923300000000  0.7197213900000000  0.4442793200000000   0.0966923300000000  0.3769709300000000  0.5557206800000001   0.2802786100000000  0.3769709300000000  0.4442793200000000   0.6662201000000000  0.0850534000000000  0.8469244700000000   0.9149465999999999  0.5811667000000000  0.6530755300000000   0.4188333000000000  0.3337799000000000  0.6530755300000000   0.4188333000000000  0.3337799000000000  0.8469244700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3039506000000000  0.3326561400000000  0.3444610600000000   0.0287055400000000  0.3326561400000000  0.6555389400000000   0.0287055400000000  0.6960493999999999  0.3444610600000000   0.6673438600000000  0.9712944600000000  0.3444610600000000   0.0287055400000000  0.6960493999999999  0.1555389400000000   0.6673438600000000  0.9712944600000000  0.1555389400000000   0.3039506000000000  0.3326561400000000  0.1555389400000000   0.6673438600000000  0.6960493999999999  0.8444610600000000   0.3039506000000000  0.9712944600000000  0.8444610600000000   0.3039506000000000  0.9712944600000000  0.6555389400000000   0.6673438600000000  0.6960493999999999  0.6555389400000000   0.0287055400000000  0.3326561400000000  0.8444610600000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000vasp-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