# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/964c8c74-bf50-4d04-a28c-b8405988e75b/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 Na4TiAs2O9 / C2/m (12) / materials id 559519](https://mdr.nims.go.jp/datasets/2eebe2b0-be24-4035-8dec-5ece795ebd9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>    <rc><c>  72</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 Na Ti As O   1.0    15.8631663799999991    0.0000000000000000    0.0090215100000000     0.0000000000000000    7.1998913900000003    0.0000000000000000    -0.0302788500000000    0.0000000000000000    7.7385933600000003 Na Ti As O  16   4   8  36Direct   0.0000000000000000  0.2547540300000000  0.0000000000000000   0.3725221600000000  0.0000000000000000  0.2767220800000000   0.1078555100000000  0.0000000000000000  0.2358567900000000   0.3921444900000000  0.5000000000000000  0.7641432100000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7452459700000000  0.0000000000000000   0.1274778400000000  0.5000000000000000  0.7232779200000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.7547540300000000  0.0000000000000000   0.8725221599999999  0.5000000000000000  0.2767220800000000   0.6078555100000000  0.5000000000000000  0.2358567900000000   0.8921444900000000  0.0000000000000000  0.7641432100000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.2452459700000000  0.0000000000000000   0.6274778400000001  0.0000000000000000  0.7232779200000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.3701050500000000  0.5000000000000000  0.2777490800000000   0.1116000800000000  0.5000000000000000  0.2398469400000000   0.1298949500000000  0.0000000000000000  0.7222509200000000   0.3883999200000000  0.0000000000000000  0.7601530599999999   0.8701050500000000  0.0000000000000000  0.2777490800000000   0.6116000800000000  0.0000000000000000  0.2398469400000000   0.6298949500000000  0.5000000000000000  0.7222509200000000   0.8883999200000000  0.5000000000000000  0.7601530599999999   0.1428801600000000  0.3031827500000000  0.1281416000000000   0.4930036100000000  0.0000000000000000  0.7834562100000000   0.3571198400000000  0.1968172500000000  0.8718584000000000   0.3588184500000000  0.5000000000000000  0.4915470100000000   0.3171028000000000  0.3012613200000000  0.2123302300000000   0.3171028000000000  0.6987386799999999  0.2123302300000000   0.3571198400000000  0.8031827499999999  0.8718584000000000   0.0352417600000000  0.0000000000000000  0.8167263900000000   0.1428801600000000  0.6968172500000001  0.1281416000000000   0.2585213500000000  0.5000000000000000  0.9289017300000000   0.1828972000000000  0.8012613200000001  0.7876697699999999   0.2414786500000000  0.0000000000000000  0.0710982700000000   0.1411815500000000  0.0000000000000000  0.5084529900000000   0.0069963900000000  0.5000000000000000  0.2165437900000000   0.1828972000000000  0.1987386800000000  0.7876697699999999   0.3439586100000000  0.0000000000000000  0.5642876700000000   0.4647582400000000  0.5000000000000000  0.1832736100000000   0.1560413900000000  0.5000000000000000  0.4357123300000000   0.6428801600000000  0.8031827499999999  0.1281416000000000   0.9930036100000000  0.5000000000000000  0.7834562100000000   0.8571198400000000  0.6968172500000001  0.8718584000000000   0.8588184500000000  0.0000000000000000  0.4915470100000000   0.8171028000000000  0.8012613200000001  0.2123302300000000   0.8171028000000000  0.1987386800000000  0.2123302300000000   0.8571198400000000  0.3031827500000000  0.8718584000000000   0.5352417600000000  0.5000000000000000  0.8167263900000000   0.6428801600000000  0.1968172500000000  0.1281416000000000   0.7585213500000000  0.0000000000000000  0.9289017300000000   0.6828972000000000  0.3012613200000000  0.7876697699999999   0.7414786500000000  0.5000000000000000  0.0710982700000000   0.6411815500000000  0.5000000000000000  0.5084529900000000   0.5069963900000001  0.0000000000000000  0.2165437900000000   0.6828972000000000  0.6987386799999999  0.7876697699999999   0.8439586100000001  0.5000000000000000  0.5642876700000000   0.9647582400000000  0.0000000000000000  0.1832736100000000   0.6560413899999999  0.0000000000000000  0.4357123300000000vasp-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     3 0.000 0.000 0.000