# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ac4b765-d7c9-4194-942a-b54f0ca74954/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 Y3TaO7 / C222_1 (20) / materials id 11321](https://mdr.nims.go.jp/datasets/e6305238-97bb-4cdc-998a-55e0314a98bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>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 Y Ta   1.0     7.4658531699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4372360200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3982002900000001 O Y Ta  28  12   4Direct   0.5000000000000000  0.4307554300000000  0.2500000000000000   0.5000000000000000  0.5692445699999999  0.7500000000000000   0.5000000000000000  0.8608380700000000  0.7500000000000000   0.5000000000000000  0.1391619300000000  0.2500000000000000   0.5000000000000000  0.8711792800000000  0.2500000000000000   0.5000000000000000  0.1288207200000000  0.7500000000000000   0.2064499400000000  0.1231456100000000  0.0240710400000000   0.7935500600000001  0.8768543900000000  0.5240710399999999   0.1809899900000000  0.1288923100000000  0.4557143800000000   0.8190100100000000  0.8711076900000000  0.9557143800000000   0.1809899900000000  0.8711076900000000  0.5442856200000000   0.8190100100000000  0.1288923100000000  0.0442856200000000   0.7935500600000001  0.1231456100000000  0.4759289600000000   0.2064499400000000  0.8768543900000000  0.9759289600000000   0.0000000000000000  0.9307554300000001  0.2500000000000000   0.0000000000000000  0.0692445700000000  0.7500000000000000   0.0000000000000000  0.3608380700000000  0.7500000000000000   0.0000000000000000  0.6391619300000000  0.2500000000000000   0.0000000000000000  0.3711792800000000  0.2500000000000000   0.0000000000000000  0.6288207200000000  0.7500000000000000   0.7064499399999999  0.6231456100000000  0.0240710400000000   0.2935500600000000  0.3768543900000000  0.5240710399999999   0.6809899900000000  0.6288923100000000  0.4557143800000000   0.3190100100000000  0.3711076900000000  0.9557143800000000   0.6809899900000000  0.3711076900000000  0.5442856200000000   0.3190100100000000  0.6288923100000000  0.0442856200000000   0.2935500600000000  0.6231456100000000  0.4759289600000000   0.7064499399999999  0.3768543900000000  0.9759289600000000   0.7677192700000000  0.2319415100000000  0.7588975700000000   0.2322807300000000  0.7680584900000000  0.2588975700000000   0.7677192700000000  0.7680584900000000  0.2411024300000000   0.2322807300000000  0.2319415100000000  0.7411024300000000   0.4672728300000000  0.0000000000000000  0.0000000000000000   0.5327271700000000  0.0000000000000000  0.5000000000000000   0.2677192700000000  0.7319415100000000  0.7588975700000000   0.7322807300000000  0.2680584900000000  0.2588975700000000   0.2677192700000000  0.2680584900000000  0.2411024300000000   0.7322807300000000  0.7319415100000000  0.7411024300000000   0.9672728300000000  0.5000000000000000  0.0000000000000000   0.0327271700000000  0.5000000000000000  0.5000000000000000   0.9987224000000000  0.0000000000000000  0.0000000000000000   0.0012776000000000  0.0000000000000000  0.5000000000000000   0.4987224000000000  0.5000000000000000  0.0000000000000000   0.5012776000000000  0.5000000000000000  0.5000000000000000vasp-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