# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ab14304-07c3-460f-944a-10cc48239685/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 / C2/c (15) / materials id 555769](https://mdr.nims.go.jp/datasets/cb24d8a9-eed8-4317-99d6-10bebadfd404)

## 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     9.8258676099999995    0.0000000000000000    0.0242566100000000     0.0000000000000000    5.7738653700000002    0.0000000000000000    -3.2136868500000002    0.0000000000000000    9.4892376800000005 Sc Bi O   8   8  24Direct   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.2580693200000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.7419306800000001  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7580693199999999  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.2419306800000000  0.7500000000000000   0.8656235999999999  0.1952303900000000  0.3710113200000000   0.3656236000000000  0.3047696100000000  0.8710113200000000   0.6343764000000001  0.3047696100000000  0.6289886800000000   0.1343764000000000  0.1952303900000000  0.1289886800000000   0.3656236000000000  0.6952303900000000  0.3710113200000000   0.8656235999999999  0.8047696100000000  0.8710113200000000   0.1343764000000000  0.8047696100000000  0.6289886800000000   0.6343764000000001  0.6952303900000000  0.1289886800000000   0.3501486400000000  0.5319704300000000  0.1675003300000000   0.5786717600000000  0.3177839800000000  0.0792102100000000   0.3410418300000000  0.9601790000000000  0.6278834799999999   0.6498513600000000  0.5319704300000000  0.3324996700000000   0.6589581700000000  0.9601790000000000  0.8721165200000001   0.6589581700000000  0.0398210000000000  0.3721165200000000   0.0786717600000000  0.1822160200000000  0.5792102100000001   0.4213282400000000  0.3177839800000000  0.4207897900000000   0.6498513600000000  0.4680295700000000  0.8324996700000000   0.3410418300000000  0.0398210000000000  0.1278834800000000   0.9213282400000000  0.1822160200000000  0.9207897899999999   0.3501486400000000  0.4680295700000000  0.6675003300000000   0.8501486400000000  0.0319704300000000  0.1675003300000000   0.0786717600000000  0.8177839800000000  0.0792102100000000   0.8410418300000000  0.4601790000000000  0.6278834799999999   0.1498513600000000  0.0319704300000000  0.3324996700000000   0.1589581700000000  0.4601790000000000  0.8721165200000001   0.1589581700000000  0.5398210000000000  0.3721165200000000   0.5786717600000000  0.6822160200000000  0.5792102100000001   0.9213282400000000  0.8177839800000000  0.4207897900000000   0.1498513600000000  0.9680295700000000  0.8324996700000000   0.8410418300000000  0.5398210000000000  0.1278834800000000   0.4213282400000000  0.6822160200000000  0.9207897899999999   0.8501486400000000  0.9680295700000000  0.6675003300000000vasp-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