# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9be99920-445e-4c81-ac1d-517ddb3b8d3a/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 / C2/c (15) / materials id 557146](https://mdr.nims.go.jp/datasets/ab9886d6-fa8b-404e-9890-ac4a61a0193e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <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 Ti As O   1.0     6.9148944099999996    0.0000000000000000    0.0053642800000000     0.0000000000000000    7.9777588599999998    0.0000000000000000    -2.2799252200000000    0.0000000000000000    9.1830239299999992 Ti As O   4   8  28Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6954941800000001  0.1342479000000000  0.1991975200000000   0.6954941800000001  0.8657521000000000  0.6991975200000000   0.3045058200000000  0.1342479000000000  0.3008024800000000   0.3045058200000000  0.8657521000000000  0.8008024800000000   0.1954941800000000  0.6342479000000000  0.1991975200000000   0.1954941800000000  0.3657521000000000  0.6991975200000000   0.8045058200000000  0.6342479000000000  0.3008024800000000   0.8045058200000000  0.3657521000000000  0.8008024800000000   0.6062117800000000  0.3193560200000000  0.1301687400000000   0.2402187000000000  0.9916527700000000  0.9226901900000000   0.3712378700000000  0.3380526400000000  0.8543327300000000   0.6287621299999999  0.3380526400000000  0.6456672700000000   0.5000000000000000  0.0276609200000000  0.2500000000000000   0.6062117800000000  0.6806439799999999  0.6301687400000000   0.2402187000000000  0.0083472300000000  0.4226901900000000   0.7597813000000000  0.9916527700000000  0.5773098100000000   0.7597813000000000  0.0083472300000000  0.0773098100000000   0.6287621299999999  0.6619473600000000  0.1456672700000000   0.3937882200000000  0.6806439799999999  0.8698312600000000   0.3712378700000000  0.6619473600000000  0.3543327300000000   0.3937882200000000  0.3193560200000000  0.3698312600000000   0.5000000000000000  0.9723390800000000  0.7500000000000000   0.1062117800000000  0.8193560200000000  0.1301687400000000   0.7402187000000000  0.4916527700000000  0.9226901900000000   0.8712378700000000  0.8380526400000000  0.8543327300000000   0.1287621300000000  0.8380526400000000  0.6456672700000000   0.0000000000000000  0.5276609200000000  0.2500000000000000   0.1062117800000000  0.1806439800000000  0.6301687400000000   0.7402187000000000  0.5083472300000000  0.4226901900000000   0.2597813000000000  0.4916527700000000  0.5773098100000000   0.2597813000000000  0.5083472300000000  0.0773098100000000   0.1287621300000000  0.1619473600000000  0.1456672700000000   0.8937882200000000  0.1806439800000000  0.8698312600000000   0.8712378700000000  0.1619473600000000  0.3543327300000000   0.8937882200000000  0.8193560200000000  0.3698312600000000   0.0000000000000000  0.4723390800000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000