# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6c7572b-c2a4-49f8-a5ff-731646daa0b9/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 SbAsO5 / P2_12_12_1 (19) / materials id 14368](https://mdr.nims.go.jp/datasets/aae6f663-650f-414e-8167-bd2f84bad3d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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>  80</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 Sb As O   1.0     4.9263580999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8113401899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2276045599999996 Sb As O   4   4  20Direct   0.6173474800000001  0.3475208300000000  0.6029764200000001   0.1173474800000000  0.1524791700000000  0.3970235800000000   0.3826525200000000  0.8475208300000000  0.8970235800000000   0.8826525199999999  0.6524791700000000  0.1029764200000000   0.6071441300000000  0.9713883000000000  0.2114358200000000   0.1071441300000000  0.5286117000000000  0.7885641800000001   0.3928558700000000  0.4713883000000000  0.2885641800000000   0.8928558700000000  0.0286117000000000  0.7114358199999999   0.9247442299999999  0.3281258900000000  0.4713362800000000   0.4247442300000000  0.1718741100000000  0.5286637199999999   0.0752557700000000  0.8281258900000000  0.0286637200000000   0.5752557700000001  0.6718741100000001  0.9713362800000001   0.1797736200000000  0.6148607699999999  0.2467445600000000   0.6797736200000000  0.8851392300000001  0.7532554400000000   0.8202263800000000  0.1148607700000000  0.2532554400000000   0.3202263800000000  0.3851392300000000  0.7467445600000000   0.6895299100000001  0.4786042700000000  0.1951831600000000   0.1895299100000000  0.0213957300000000  0.8048168400000000   0.3104700900000000  0.9786042700000001  0.3048168400000000   0.8104700900000000  0.5213957299999998  0.6951831600000000   0.2785648100000000  0.2939846500000000  0.2477432400000000   0.7785648100000000  0.2060153500000000  0.7522567600000000   0.7214351900000000  0.7939846500000000  0.2522567600000000   0.2214351900000000  0.7060153499999999  0.7477432399999999   0.4471790300000000  0.5002332400000000  0.4690504400000000   0.9471790300000000  0.9997667600000000  0.5309495600000000   0.5528209700000000  0.0002332400000000  0.0309495600000000   0.0528209700000000  0.4997667600000000  0.9690504400000000vasp-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