# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb31343a-b251-4576-b807-093129276c98/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 As2O5 / P4_12_12 (92) / materials id 555434](https://mdr.nims.go.jp/datasets/08460e0b-042a-4460-835b-a0459b9e48b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  40</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell As O   1.0     8.6377991499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6377991499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6358233999999996 As O   8  20Direct   0.0976779900000000  0.0976779900000000  0.5000000000000000   0.7157458400000001  0.7157458400000001  0.5000000000000000   0.2842541600000000  0.2842541600000000  0.0000000000000000   0.7842541600000000  0.2157458400000000  0.7500000000000000   0.5976779900000000  0.4023220100000000  0.2500000000000000   0.9023220100000000  0.9023220100000000  0.0000000000000000   0.2157458400000000  0.7842541600000000  0.2500000000000000   0.4023220100000000  0.5976779900000000  0.7500000000000000   0.4765690500000000  0.2544461100000000  0.0730839100000000   0.5234309500000001  0.7455538900000001  0.5730839100000000   0.7345140999999999  0.8451723799999999  0.2301042000000000   0.0572526700000000  0.9427473300000000  0.7500000000000000   0.4427473300000000  0.4427473300000000  0.5000000000000000   0.1548276200000000  0.2654859000000000  0.2698958000000000   0.9427473300000000  0.0572526700000000  0.2500000000000000   0.2455538900000000  0.9765690500000000  0.3230839100000000   0.3451723800000000  0.7654859000000001  0.9801042000000000   0.6548276200000001  0.2345141000000000  0.4801042000000000   0.9765690500000000  0.2455538900000000  0.6769160900000000   0.5572526700000000  0.5572526700000000  0.0000000000000000   0.8451723799999999  0.7345140999999999  0.7698958000000000   0.7654859000000001  0.3451723800000000  0.0198958000000000   0.7455538900000001  0.5234309500000001  0.4269160900000000   0.2654859000000000  0.1548276200000000  0.7301042000000000   0.2345141000000000  0.6548276200000001  0.5198958000000000   0.7544461099999999  0.0234309500000000  0.8230839100000000   0.0234309500000000  0.7544461099999999  0.1769160900000000   0.2544461100000000  0.4765690500000000  0.9269160900000000vasp-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     2     2     4 0.000 0.000 0.000