# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96c3c613-4f8b-4a35-b8a8-6b6202fd2df1/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 Si3Sb2O9 / P6_3/m (176) / materials id 769028](https://mdr.nims.go.jp/datasets/a9f6635d-c7d1-43cf-a771-bf27f4dafa96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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/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 Si Sb O   1.0     6.8494113900000002    0.0000000000000000    0.0000000000000000    -3.4247056900000001    5.9317642599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3225876900000006 Si Sb O   6   4  18Direct   0.0723875000000000  0.7909953500000000  0.7500000000000000   0.7186078499999999  0.9276125000000000  0.7500000000000000   0.7909953500000000  0.7186078499999999  0.2500000000000000   0.2090046500000000  0.2813921500000000  0.7500000000000000   0.2813921500000000  0.0723875000000000  0.2500000000000000   0.9276125000000000  0.2090046500000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.0175696400000000   0.3333333300000000  0.6666666700000000  0.4824303600000000   0.6666666700000000  0.3333333300000000  0.5175696400000001   0.6666666700000000  0.3333333300000000  0.9824303599999999   0.0633884300000000  0.8143983600000000  0.2500000000000000   0.0928716200000000  0.6706926600000001  0.8949288200000000   0.0928716200000000  0.6706926600000001  0.6050711799999999   0.5778210600000000  0.9071283800000000  0.8949288200000000   0.5778210600000000  0.9071283800000000  0.6050711799999999   0.7510099400000000  0.9366115699999999  0.2500000000000000   0.8143983600000000  0.7510099400000000  0.7500000000000000   0.3293073400000000  0.4221789400000000  0.8949288200000000   0.3293073400000000  0.4221789400000000  0.6050711799999999   0.6706926600000001  0.5778210600000000  0.3949288200000000   0.6706926600000001  0.5778210600000000  0.1050711800000000   0.1856016400000000  0.2489900600000000  0.2500000000000000   0.2489900600000000  0.0633884300000000  0.7500000000000000   0.4221789400000000  0.0928716200000000  0.3949288200000000   0.4221789400000000  0.0928716200000000  0.1050711800000000   0.9071283800000000  0.3293073400000000  0.3949288200000000   0.9071283800000000  0.3293073400000000  0.1050711800000000   0.9366115699999999  0.1856016400000000  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     3     2 0.000 0.000 0.000