# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f76e2b60-c892-44cb-97cb-f3dcbc78e109/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 ScBiO3 / Cc (9) / materials id 555313](https://mdr.nims.go.jp/datasets/62a44c08-8dc9-48db-82cf-ffbfd8c29aae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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 Sc Bi O   1.0     9.8095685199999991    0.0000000000000000    0.0376233200000000     0.0000000000000000    5.7672957800000004    0.0000000000000000    -3.1981939300000000    0.0000000000000000    9.4976072400000007 Sc Bi O   8   8  24Direct   0.7593128300000000  0.2605946100000000  0.4992031600000000   0.0060856200000000  0.7554179300000000  0.7501851500000000   0.7593128300000000  0.7394053899999999  0.9992031600000000   0.0060856200000000  0.2445820700000000  0.2501851500000000   0.2593128300000000  0.7605946100000001  0.4992031600000000   0.5060856200000000  0.2554179300000000  0.7501851500000000   0.2593128300000000  0.2394053900000000  0.9992031600000000   0.5060856200000000  0.7445820700000000  0.2501851500000000   0.1289221000000000  0.1904502500000000  0.6316946000000000   0.1289221000000000  0.8095497500000000  0.1316946000000000   0.8680270000000000  0.7981998700000000  0.3746523100000000   0.8680270000000000  0.2018001300000000  0.8746523100000000   0.6289221000000000  0.6904502500000000  0.6316946000000000   0.6289221000000000  0.3095497500000000  0.1316946000000000   0.3680270000000000  0.2981998700000000  0.3746523100000000   0.3680270000000000  0.7018001300000001  0.8746523100000000   0.8425800200000000  0.5620122300000000  0.6192369799999999   0.6717757200000001  0.4904003200000000  0.3344209400000000   0.9283158800000000  0.1841657400000000  0.4165540000000000   0.0874053800000000  0.8154688600000000  0.5773132200000000   0.3833460900000000  0.4344635300000000  0.1699862100000000   0.1628293700000000  0.5224143100000000  0.8647534600000000   0.6717757200000001  0.5095996800000000  0.8344209400000000   0.1628293700000000  0.4775856900000000  0.3647534600000000   0.0874053800000000  0.1845311400000000  0.0773132200000000   0.8425800200000000  0.4379877700000000  0.1192369800000000   0.3833460900000000  0.5655364700000001  0.6699862100000000   0.9283158800000000  0.8158342600000000  0.9165540000000000   0.3425800200000000  0.0620122300000000  0.6192369799999999   0.1717757200000000  0.9904003200000000  0.3344209400000000   0.4283158800000000  0.6841657400000001  0.4165540000000000   0.5874053800000000  0.3154688600000000  0.5773132200000000   0.8833460900000000  0.9344635300000000  0.1699862100000000   0.6628293700000000  0.0224143100000000  0.8647534600000000   0.1717757200000000  0.0095996800000000  0.8344209400000000   0.6628293700000000  0.9775856900000000  0.3647534600000000   0.5874053800000000  0.6845311400000000  0.0773132200000000   0.3425800200000000  0.9379877700000000  0.1192369800000000   0.8833460900000000  0.0655364700000000  0.6699862100000000   0.4283158800000000  0.3158342600000000  0.9165540000000000vasp-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     3     2 0.000 0.000 0.000