# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d37c31bc-66b6-4f5f-80d5-bfe784289670/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 Sb2O3 / Fd-3m (227) / materials id 1999](https://mdr.nims.go.jp/datasets/f89ce700-6e64-471b-b1bd-649efacdcc7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 O Sb   1.0    11.0021940499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0021940499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0021940499999999 O Sb  48  32Direct   0.7500000000000000  0.2500000000000000  0.5583188000000000   0.5000000000000000  0.5000000000000000  0.8083188000000000   0.9416812000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.4416812000000000  0.7500000000000000   0.2500000000000000  0.0583188000000000  0.2500000000000000   0.0583188000000000  0.2500000000000000  0.2500000000000000   0.8083188000000000  0.5000000000000000  0.5000000000000000   0.6916812000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.4416812000000000   0.5000000000000000  0.6916812000000000  0.0000000000000000   0.0000000000000000  0.3083188000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.6916812000000000 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0.4416812000000000   0.0000000000000000  0.1916812000000000  0.0000000000000000   0.5000000000000000  0.8083188000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6916812000000000   0.8821023700000000  0.3821023700000000  0.3821023700000000   0.1321023700000000  0.1321023700000000  0.3678976300000000   0.8678976300000000  0.1321023700000000  0.6321023700000000   0.6321023700000000  0.3678976300000000  0.6321023700000000   0.8821023700000000  0.6178976300000000  0.6178976300000000   0.1178976300000000  0.3821023700000000  0.6178976300000000   0.6178976300000000  0.6178976300000000  0.8821023700000000   0.8678976300000000  0.3678976300000000  0.8678976300000000   0.8821023700000000  0.8821023700000000  0.8821023700000000   0.1321023700000000  0.6321023700000000  0.8678976300000000   0.8678976300000000  0.6321023700000000  0.1321023700000000   0.6321023700000000  0.8678976300000000  0.1321023700000000   0.8821023700000000  0.1178976300000000  0.1178976300000000   0.1178976300000000  0.8821023700000000  0.1178976300000000   0.6178976300000000  0.1178976300000000  0.3821023700000000   0.8678976300000000  0.8678976300000000  0.3678976300000000   0.3821023700000000  0.3821023700000000  0.8821023700000000   0.6321023700000000  0.1321023700000000  0.8678976300000000   0.3678976300000000  0.1321023700000000  0.1321023700000000   0.1321023700000000  0.3678976300000000  0.1321023700000000   0.3821023700000000  0.6178976300000000  0.1178976300000000   0.6178976300000000  0.3821023700000000  0.1178976300000000   0.1178976300000000  0.6178976300000000  0.3821023700000000   0.3678976300000000  0.3678976300000000  0.3678976300000000   0.3821023700000000  0.8821023700000000  0.3821023700000000   0.6321023700000000  0.6321023700000000  0.3678976300000000   0.3678976300000000  0.6321023700000000  0.6321023700000000   0.1321023700000000  0.8678976300000000  0.6321023700000000   0.3821023700000000  0.1178976300000000  0.6178976300000000   0.6178976300000000  0.8821023700000000  0.6178976300000000   0.1178976300000000  0.1178976300000000  0.8821023700000000   0.3678976300000000  0.8678976300000000  0.8678976300000000vasp-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     2 0.000 0.000 0.000