# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8dfbc65-82c4-46a0-9c36-fd56d0f82da4/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 Na4Bi2C4SO16 / F222 (22) / materials id 768257](https://mdr.nims.go.jp/datasets/780ba29d-32be-465e-8a15-51325809ddf9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c> 128</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 Bi C S O   1.0    14.2717665500000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5163859199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7174222900000000 Na Bi C S O  32  16  32   8 128Direct   0.7500000000000000  0.9544555600000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0436855500000000   0.9543081900000000  0.7500000000000000  0.7500000000000000   0.0456918100000000  0.2500000000000000  0.7500000000000000   0.6950103100000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0455444400000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.9563144500000000   0.8049896900000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.4544555600000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5436855500000000   0.9543081900000000  0.2500000000000000  0.2500000000000000   0.0456918100000000  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0.1520825000000000  0.0953579900000000   0.2771016400000000  0.3479175000000000  0.0953579900000000   0.3099243000000000  0.3092946900000000  0.8088726500000000   0.3099243000000000  0.1907053100000000  0.6911273499999999   0.3280099600000000  0.0308785700000000  0.8988269100000000   0.8422189200000000  0.4059659400000000  0.7214769500000000   0.3861291300000000  0.1553687200000000  0.9699447400000000   0.9017272199999999  0.2781353300000000  0.6590484700000000   0.4544054900000000  0.1027569700000000  0.8425944599999999vasp-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     1     1     1 0.000 0.000 0.000