# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3bf363d-2b4b-40f9-bb99-fcc7d1f92e24/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 CaTa4O11 / P6_322 (182) / materials id 3079](https://mdr.nims.go.jp/datasets/7cad7536-0837-4084-aeeb-6e31208a82e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</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 Ca Ta   1.0     6.2077181100000001    0.0000000000000000    0.0000000000000000    -3.1038590500000001    5.3760415799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3127257500000002 O Ca Ta  22   2   8Direct   0.3333333300000000  0.6666666700000000  0.5349771600000000   0.6666666700000000  0.3333333300000000  0.0349771600000000   0.6666666700000000  0.3333333300000000  0.4650228400000000   0.3333333300000000  0.6666666700000000  0.9650228400000000   0.2476897100000000  0.0000000000000000  0.5000000000000000   0.2476897100000000  0.2476897100000000  0.0000000000000000   0.0000000000000000  0.7523102900000000  0.0000000000000000   0.0000000000000000  0.2476897100000000  0.5000000000000000   0.7523102900000000  0.7523102900000000  0.5000000000000000   0.7523102900000000  0.0000000000000000  0.0000000000000000   0.3803394800000000  0.9461859300000000  0.1558686200000000   0.4341535600000000  0.3803394800000000  0.6558686200000000   0.9461859300000000  0.5658464400000001  0.6558686200000000   0.0538140700000000  0.4341535600000000  0.1558686200000000   0.5658464400000001  0.6196605200000000  0.1558686200000000   0.4341535600000000  0.0538140700000000  0.8441313800000000   0.6196605200000000  0.5658464400000001  0.8441313800000000   0.6196605200000000  0.0538140700000000  0.6558686200000000   0.9461859300000000  0.3803394800000000  0.8441313800000000   0.0538140700000000  0.6196605200000000  0.3441313800000000   0.5658464400000001  0.9461859300000000  0.3441313800000000   0.3803394800000000  0.4341535600000000  0.3441313800000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6389616800000000  0.0000000000000000  0.5000000000000000   0.6389616800000000  0.6389616800000000  0.0000000000000000   0.0000000000000000  0.3610383200000000  0.0000000000000000   0.0000000000000000  0.6389616800000000  0.5000000000000000   0.3610383200000000  0.3610383200000000  0.5000000000000000   0.3610383200000000  0.0000000000000000  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     2 0.000 0.000 0.000