# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/358724fc-0997-466a-8f1d-7d56c5f262e9/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 Na3Ca2BiO6 / Fddd (70) / materials id 557506](https://mdr.nims.go.jp/datasets/5d0d3ea4-38e4-4cbb-87d6-1403f2c1e694)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</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 Na Ca Bi O   1.0     6.7099943599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5998949000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9130367600000007 Na Ca Bi O  24  16   8  48Direct   0.2500000000000000  0.2500000000000000  0.9131175200000000   0.7500000000000000  0.2500000000000000  0.0868824800000000   0.0000000000000000  0.5000000000000000  0.8368824800000000   0.5000000000000000  0.5000000000000000  0.6631175200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.4131175200000000   0.7500000000000000  0.7500000000000000  0.5868824800000000   0.0000000000000000  0.0000000000000000  0.3368824800000000   0.5000000000000000  0.0000000000000000  0.1631175200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000 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0.2248721000000000  0.4949441100000000  0.4223148700000000   0.2500000000000000  0.0257990300000000  0.2500000000000000   0.2500000000000000  0.4742009700000000  0.2500000000000000   0.7751279000000000  0.4949441100000000  0.5776851300000000   0.7751279000000000  0.5050558900000000  0.4223148700000000   0.0251279000000000  0.2550558900000000  0.3276851300000000   0.0000000000000000  0.2757990300000000  0.5000000000000000   0.4748721000000000  0.7449441100000000  0.8276851300000000   0.0251279000000000  0.7449441100000000  0.6723148700000000   0.4748721000000000  0.7550558900000000  0.6723148700000000   0.2248721000000000  0.0050558900000000  0.0776851300000000   0.0000000000000000  0.2242009700000000  0.0000000000000000   0.2248721000000000  0.9949441100000000  0.9223148700000000   0.2500000000000000  0.5257990299999999  0.7500000000000000   0.2500000000000000  0.9742009700000001  0.7500000000000000   0.7751279000000000  0.9949441100000000  0.0776851300000000   0.7751279000000000  0.0050558900000000  0.9223148700000000   0.0251279000000000  0.7550558900000000  0.8276851300000000   0.0000000000000000  0.7757990299999999  0.0000000000000000vasp-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     2     1 0.000 0.000 0.000