# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64543dc5-8a2c-4e67-a517-153756315484/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 TiAs2O7 / P2_1/c (14) / materials id 17196](https://mdr.nims.go.jp/datasets/ff06630c-1117-4ab7-9353-50a59617aff4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As   1.0     5.1471733400000002    0.0000000000000000    0.0010789700000000     0.0000000000000000   12.9948993000000002    0.0000000000000000    -4.9679322600000004    0.0000000000000000    8.2930109999999999 O Ti As  28   4   8Direct   0.1842168900000000  0.5630008900000000  0.8693991800000000   0.8157831100000000  0.0630008900000000  0.6306008200000000   0.8157831100000000  0.4369991100000000  0.1306008200000000   0.1842168900000000  0.9369991100000000  0.3693991800000000   0.3586049900000000  0.9655972100000000  0.7582808400000001   0.6413950100000000  0.4655972100000000  0.7417191599999999   0.6413950100000000  0.0344027900000000  0.2417191600000000   0.3586049900000000  0.5344027900000000  0.2582808400000000   0.9044916100000000  0.7262706400000001  0.9251572299999999   0.0955083900000000  0.2262706400000000  0.5748427700000001   0.0955083900000000  0.2737293600000000  0.0748427700000000   0.9044916100000000  0.7737293600000000  0.4251572300000000   0.3167574500000000  0.7404852200000001  0.3225069700000000   0.6832425500000000  0.2404852200000000  0.1774930300000000   0.6832425500000000  0.2595147800000000  0.6774930299999999   0.3167574500000000  0.7595147799999999  0.8225069700000001   0.5255847600000000  0.6805404200000000  0.1262523900000000   0.4744152400000000  0.1805404200000000  0.3737476100000000   0.4744152400000000  0.3194595800000000  0.8737476100000000   0.5255847600000000  0.8194595800000000  0.6262523900000000   0.7211912000000000  0.6149101800000000  0.5613328900000000   0.2788088000000000  0.1149101800000000  0.9386671100000000   0.2788088000000000  0.3850898200000000  0.4386671100000000   0.7211912000000000  0.8850898200000000  0.0613328900000000   0.9770691100000000  0.5722994699999999  0.3777164600000000   0.0229308900000000  0.0722994700000000  0.1222835400000000   0.0229308900000000  0.4277005300000000  0.6222835400000000   0.9770691100000000  0.9277005300000000  0.8777164600000000   0.6368832400000000  0.6527482400000000  0.3447264800000000   0.3631167600000000  0.1527482400000000  0.1552735200000000   0.3631167600000000  0.3472517600000000  0.6552735199999999   0.6368832400000000  0.8472517600000000  0.8447264800000001   0.2288942300000000  0.6905222500000000  0.9389696000000000   0.7711057700000000  0.1905222500000000  0.5610303999999999   0.7711057700000000  0.3094777500000000  0.0610304000000000   0.2288942300000000  0.8094777500000000  0.4389696000000000   0.8777444000000000  0.5159547099999999  0.6894963400000000   0.1222556000000000  0.0159547100000000  0.8105036600000000   0.1222556000000000  0.4840452900000000  0.3105036600000000   0.8777444000000000  0.9840452900000000  0.1894963400000000vasp-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     2     2 0.000 0.000 0.000