# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e5b8c88-32da-43e8-99c6-a6856a28ec44/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 Er3TaO7 / C222_1 (20) / materials id 755898](https://mdr.nims.go.jp/datasets/29f8dcdd-f3ae-4daa-abee-88b4a8625f49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_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 Er Ta O   1.0     7.4224712400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3455996799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3275468200000002 Er Ta O  12   4  28Direct   0.2683090600000000  0.2682526500000000  0.2401836500000000   0.7316909400000000  0.2682526500000000  0.2598163500000000   0.4645914800000000  0.0000000000000000  0.0000000000000000   0.5354085200000001  0.0000000000000000  0.5000000000000000   0.2683090600000000  0.7317473500000000  0.7598163500000000   0.7316909400000000  0.7317473500000000  0.7401836500000001   0.7683090600000000  0.7682526500000000  0.2401836500000000   0.2316909400000000  0.7682526500000000  0.2598163500000000   0.9645914799999999  0.5000000000000000  0.0000000000000000   0.0354085200000000  0.5000000000000000  0.5000000000000000   0.7683090600000000  0.2317473500000000  0.7598163500000000   0.2316909400000000  0.2317473500000000  0.7401836500000001   0.9986131000000000  0.0000000000000000  0.0000000000000000   0.0013869000000000  0.0000000000000000  0.5000000000000000   0.4986131000000000  0.5000000000000000  0.0000000000000000   0.5013869000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5729274200000001  0.7500000000000000   0.8191951000000000  0.8702419700000000  0.9531908300000000   0.7915648500000000  0.8764635800000000  0.5239760200000000   0.5000000000000000  0.8608379300000000  0.7500000000000000   0.5000000000000000  0.8708126600000000  0.2500000000000000   0.7915648500000000  0.1235364200000000  0.4760239800000000   0.8191951000000000  0.1297580300000000  0.0468091700000000   0.1808049000000000  0.8702419700000000  0.5468091700000000   0.2084351500000000  0.8764635800000000  0.9760239800000000   0.5000000000000000  0.1291873400000000  0.7500000000000000   0.5000000000000000  0.1391620700000000  0.2500000000000000   0.2084351500000000  0.1235364200000000  0.0239760200000000   0.1808049000000000  0.1297580300000000  0.4531908300000000   0.5000000000000000  0.4270725800000000  0.2500000000000000   0.0000000000000000  0.0729274200000000  0.7500000000000000   0.3191951000000000  0.3702419700000000  0.9531908300000000   0.2915648500000000  0.3764635800000000  0.5239760200000000   0.0000000000000000  0.3608379300000000  0.7500000000000000   0.0000000000000000  0.3708126600000000  0.2500000000000000   0.2915648500000000  0.6235364200000000  0.4760239800000000   0.3191951000000000  0.6297580300000001  0.0468091700000000   0.6808049000000000  0.3702419700000000  0.5468091700000000   0.7084351500000000  0.3764635800000000  0.9760239800000000   0.0000000000000000  0.6291873400000000  0.7500000000000000   0.0000000000000000  0.6391620700000000  0.2500000000000000   0.7084351500000000  0.6235364200000000  0.0239760200000000   0.6808049000000000  0.6297580300000001  0.4531908300000000   0.0000000000000000  0.9270725800000000  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     3     2     3 0.000 0.000 0.000