# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e50e0fab-2df5-4fa1-911e-d77b05416922/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 TiAg2O3 / C2/c (15) / materials id 29160](https://mdr.nims.go.jp/datasets/4cf27364-3e6c-4611-8c31-e978a4ba8fde)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 Ti Ag   1.0    16.8597731000000017    0.0000000000000000    0.1388760500000000     0.0000000000000000    7.7103024299999996    0.0000000000000000    -1.2967751400000000    0.0000000000000000    4.7869043600000003 O Ti Ag  24   8  16Direct   0.8634232500000000  0.5693270200000000  0.0122750900000000   0.6365767500000000  0.0693270200000000  0.4877249100000000   0.6365767500000000  0.9306729800000000  0.9877249100000000   0.8634232500000000  0.4306729800000000  0.5122750899999999   0.8656348800000000  0.8041355299999999  0.4835771800000000   0.6343651200000000  0.3041355300000000  0.0164228200000000   0.6343651200000000  0.6958644700000001  0.5164228199999998   0.5000000000000000  0.7307623400000001  0.7500000000000000   0.5000000000000000  0.9288254600000000  0.2500000000000000   0.5000000000000000  0.0711745400000000  0.7500000000000000   0.5000000000000000  0.2692376600000000  0.2500000000000000   0.8656348800000000  0.1958644700000000  0.9835771800000001   0.3634232500000000  0.0693270200000000  0.0122750900000000   0.1365767500000000  0.5693270200000000  0.4877249100000000   0.1365767500000000  0.4306729800000000  0.9877249100000000   0.3634232500000000  0.9306729800000000  0.5122750899999999   0.3656348800000000  0.3041355300000000  0.4835771800000000   0.1343651200000000  0.8041355299999999  0.0164228200000000   0.1343651200000000  0.1958644700000000  0.5164228199999998   0.0000000000000000  0.2307623400000000  0.7500000000000000   0.0000000000000000  0.4288254600000000  0.2500000000000000   0.0000000000000000  0.5711745400000000  0.7500000000000000   0.0000000000000000  0.7692376599999999  0.2500000000000000   0.3656348800000000  0.6958644700000001  0.9835771800000001   0.9234350700000000  0.3764931100000000  0.8844397100000000   0.5765649300000000  0.1235068900000000  0.1155602900000000   0.5765649300000000  0.8764931100000000  0.6155602900000000   0.9234350700000000  0.6235068900000000  0.3844397100000000   0.4234350700000000  0.8764931100000000  0.8844397100000000   0.0765649300000000  0.6235068900000000  0.1155602900000000   0.0765649300000000  0.3764931100000000  0.6155602900000000   0.4234350700000000  0.1235068900000000  0.3844397100000000   0.7514177900000000  0.8718006899999999  0.2329377200000000   0.7514177900000000  0.1281993100000000  0.7329377200000000   0.7485822100000000  0.6281993100000001  0.7670622800000000   0.7485822100000000  0.3718006900000000  0.2670622800000000   0.8928367600000000  0.9030923800000000  0.9383940900000000   0.6071632400000000  0.4030923800000000  0.5616059099999999   0.6071632400000000  0.5969076200000001  0.0616059100000000   0.8928367600000000  0.0969076200000000  0.4383940900000000   0.2514177900000000  0.3718006900000000  0.2329377200000000   0.2514177900000000  0.6281993100000001  0.7329377200000000   0.2485822100000000  0.1281993100000000  0.7670622800000000   0.2485822100000000  0.8718006899999999  0.2670622800000000   0.3928367600000000  0.4030923800000000  0.9383940900000000   0.1071632400000000  0.9030923800000000  0.5616059099999999   0.1071632400000000  0.0969076200000000  0.0616059100000000   0.3928367600000000  0.5969076200000001  0.4383940900000000vasp-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     1     3     4 0.000 0.000 0.000