# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba6d49b7-cd37-44c2-956e-720861c109ce/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 / Fddd (70) / materials id 779515](https://mdr.nims.go.jp/datasets/6288927a-0ca7-496f-b5d6-44c31f56e432)

## 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    14.0111803899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3320243000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4046118399999994 Na Bi C S O  32  16  32   8 128Direct   0.7500000000000000  0.9505105100000000  0.7500000000000000   0.0475840000000000  0.2500000000000000  0.7500000000000000   0.2975840000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2005105100000000  0.5000000000000000   0.7500000000000000  0.5494894900000000  0.7500000000000000   0.4524160000000000  0.2500000000000000  0.7500000000000000   0.7024159999999999  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7994894900000000  0.5000000000000000   0.7500000000000000  0.4505105100000000  0.2500000000000000   0.0475840000000000  0.7500000000000000  0.2500000000000000   0.2975840000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7005105100000000  0.0000000000000000   0.7500000000000000  0.0494894900000000  0.2500000000000000   0.4524160000000000  0.7500000000000000  0.2500000000000000   0.7024159999999999  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2994894900000000  0.0000000000000000   0.2500000000000000  0.9505105100000000  0.2500000000000000   0.5475840000000001  0.2500000000000000  0.2500000000000000   0.7975840000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2005105100000000  0.0000000000000000   0.2500000000000000  0.5494894900000000  0.2500000000000000   0.9524160000000000  0.2500000000000000  0.2500000000000000   0.2024160000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7994894900000000  0.0000000000000000   0.2500000000000000  0.4505105100000000  0.7500000000000000   0.5475840000000001  0.7500000000000000  0.7500000000000000   0.7975840000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7005105100000000  0.5000000000000000   0.2500000000000000  0.0494894900000000  0.7500000000000000   0.9524160000000000  0.7500000000000000  0.7500000000000000   0.2024160000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2994894900000000  0.5000000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1019207600000000  0.4008416300000000  0.5872863100000000   0.8519207600000001  0.1508416300000000  0.6627136900000000   0.8980792399999999  0.4008416300000000  0.4127136900000000   0.1019207600000000  0.5991583700000001  0.4127136900000000   0.6480792399999999  0.1508416300000000  0.8372863100000000   0.8519207600000001  0.3491583700000000  0.8372863100000000   0.8980792399999999  0.5991583700000001  0.5872863100000000   0.6480792399999999  0.3491583700000000  0.6627136900000000   0.1019207600000000  0.9008416299999999  0.0872863100000000   0.8519207600000001  0.6508416299999999  0.1627136900000000   0.8980792399999999  0.9008416299999999  0.9127136900000000   0.1019207600000000  0.0991583700000000  0.9127136900000000   0.6480792399999999  0.6508416299999999  0.3372863100000000   0.8519207600000001  0.8491583700000001  0.3372863100000000   0.8980792399999999  0.0991583700000000  0.0872863100000000   0.6480792399999999  0.8491583700000001  0.1627136900000000   0.6019207600000001  0.4008416300000000  0.0872863100000000   0.3519207600000000  0.1508416300000000  0.1627136900000000   0.3980792400000000  0.4008416300000000  0.9127136900000000   0.6019207600000001  0.5991583700000001  0.9127136900000000   0.1480792400000000  0.1508416300000000  0.3372863100000000   0.3519207600000000  0.3491583700000000  0.3372863100000000   0.3980792400000000  0.5991583700000001  0.0872863100000000   0.1480792400000000  0.3491583700000000  0.1627136900000000   0.6019207600000001  0.9008416299999999  0.5872863100000000   0.3519207600000000  0.6508416299999999  0.6627136900000000   0.3980792400000000  0.9008416299999999  0.4127136900000000   0.6019207600000001  0.0991583700000000  0.4127136900000000   0.1480792400000000  0.6508416299999999  0.8372863100000000   0.3519207600000000  0.8491583700000001  0.8372863100000000   0.3980792400000000  0.0991583700000000  0.5872863100000000   0.1480792400000000  0.8491583700000001  0.6627136900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.1091105700000000  0.4628123400000000  0.6481544100000001   0.9378417400000000  0.9389584100000000  0.5544479200000000   0.1595717000000000  0.4022837600000000  0.5220052200000000   0.9095717000000000  0.1522837600000000  0.7279947800000000   0.8404283000000000  0.4022837600000000  0.4779947800000000   0.7857751300000000  0.0872173300000000  0.6574316600000000   0.0621582600000000  0.9389584100000000  0.4455520800000000   0.0621582600000000  0.0610415900000000  0.5544479200000000   0.7857751300000000  0.4127826700000000  0.8425683400000000   0.1595717000000000  0.5977162400000000  0.4779947800000000   0.8591105700000000  0.2128123400000000  0.6018455899999999   0.9378417400000000  0.0610415900000000  0.4455520800000000   0.3908894300000000  0.4628123400000000  0.8518455900000000   0.6091105700000000  0.5371876600000001  0.8518455900000000   0.0357751300000000  0.3372173300000000  0.5925683400000000   0.7142248700000000  0.0872173300000000  0.8425683400000000   0.0357751300000000  0.6627826700000000  0.4074316600000000   0.7142248700000000  0.4127826700000000  0.6574316600000000   0.1408894300000000  0.2128123400000000  0.3981544100000000   0.3591105700000000  0.2871876600000000  0.3981544100000000   0.8121582600000000  0.6889584100000000  0.8044479200000000   0.8908894300000000  0.5371876600000001  0.6481544100000001   0.5904283000000000  0.1522837600000000  0.7720052200000000   0.9642248700000000  0.3372173300000000  0.4074316600000000   0.6878417400000000  0.6889584100000000  0.6955520800000000   0.6878417400000000  0.8110415900000000  0.8044479200000000   0.9642248700000000  0.6627826700000000  0.5925683400000000   0.9095717000000000  0.3477162400000000  0.7720052200000000   0.8404283000000000  0.5977162400000000  0.5220052200000000   0.5904283000000000  0.3477162400000000  0.7279947800000000   0.8121582600000000  0.8110415900000000  0.6955520800000000   0.6408894300000000  0.2871876600000000  0.6018455899999999   0.1091105700000000  0.9628123400000000  0.1481544100000000   0.9378417400000000  0.4389584100000000  0.0544479200000000   0.1595717000000000  0.9022837600000000  0.0220052200000000   0.9095717000000000  0.6522837600000000  0.2279947800000000   0.8404283000000000  0.9022837600000000  0.9779947800000000   0.7857751300000000  0.5872173300000000  0.1574316600000000   0.0621582600000000  0.4389584100000000  0.9455520800000000   0.0621582600000000  0.5610415900000000  0.0544479200000000   0.7857751300000000  0.9127826700000000  0.3425683400000000   0.1595717000000000  0.0977162400000000  0.9779947800000000   0.8591105700000000  0.7128123399999999  0.1018455900000000   0.9378417400000000  0.5610415900000000  0.9455520800000000   0.3908894300000000  0.9628123400000000  0.3518455900000000   0.6091105700000000  0.0371876600000000  0.3518455900000000   0.0357751300000000  0.8372173300000000  0.0925683400000000   0.7142248700000000  0.5872173300000000  0.3425683400000000   0.0357751300000000  0.1627826700000000  0.9074316600000000   0.7142248700000000  0.9127826700000000  0.1574316600000000   0.1408894300000000  0.7128123399999999  0.8981544100000000   0.3591105700000000  0.7871876600000001  0.8981544100000000   0.8121582600000000  0.1889584100000000  0.3044479200000000   0.8908894300000000  0.0371876600000000  0.1481544100000000   0.5904283000000000  0.6522837600000000  0.2720052200000000   0.9642248700000000  0.8372173300000000  0.9074316600000000   0.6878417400000000  0.1889584100000000  0.1955520800000000   0.6878417400000000  0.3110415900000000  0.3044479200000000   0.9642248700000000  0.1627826700000000  0.0925683400000000   0.9095717000000000  0.8477162400000000  0.2720052200000000   0.8404283000000000  0.0977162400000000  0.0220052200000000   0.5904283000000000  0.8477162400000000  0.2279947800000000   0.8121582600000000  0.3110415900000000  0.1955520800000000   0.6408894300000000  0.7871876600000001  0.1018455900000000   0.6091105700000000  0.4628123400000000  0.1481544100000000   0.4378417400000000  0.9389584100000000  0.0544479200000000   0.6595717000000000  0.4022837600000000  0.0220052200000000   0.4095717000000000  0.1522837600000000  0.2279947800000000   0.3404283000000000  0.4022837600000000  0.9779947800000000   0.2857751300000000  0.0872173300000000  0.1574316600000000   0.5621582600000000  0.9389584100000000  0.9455520800000000   0.5621582600000000  0.0610415900000000  0.0544479200000000   0.2857751300000000  0.4127826700000000  0.3425683400000000   0.6595717000000000  0.5977162400000000  0.9779947800000000   0.3591105700000000  0.2128123400000000  0.1018455900000000   0.4378417400000000  0.0610415900000000  0.9455520800000000   0.8908894300000000  0.4628123400000000  0.3518455900000000   0.1091105700000000  0.5371876600000001  0.3518455900000000   0.5357751300000000  0.3372173300000000  0.0925683400000000   0.2142248700000000  0.0872173300000000  0.3425683400000000   0.5357751300000000  0.6627826700000000  0.9074316600000000   0.2142248700000000  0.4127826700000000  0.1574316600000000   0.6408894300000000  0.2128123400000000  0.8981544100000000   0.8591105700000000  0.2871876600000000  0.8981544100000000   0.3121582600000000  0.6889584100000000  0.3044479200000000   0.3908894300000000  0.5371876600000001  0.1481544100000000   0.0904283000000000  0.1522837600000000  0.2720052200000000   0.4642248700000000  0.3372173300000000  0.9074316600000000   0.1878417400000000  0.6889584100000000  0.1955520800000000   0.1878417400000000  0.8110415900000000  0.3044479200000000   0.4642248700000000  0.6627826700000000  0.0925683400000000   0.4095717000000000  0.3477162400000000  0.2720052200000000   0.3404283000000000  0.5977162400000000  0.0220052200000000   0.0904283000000000  0.3477162400000000  0.2279947800000000   0.3121582600000000  0.8110415900000000  0.1955520800000000   0.1408894300000000  0.2871876600000000  0.1018455900000000   0.6091105700000000  0.9628123400000000  0.6481544100000001   0.4378417400000000  0.4389584100000000  0.5544479200000000   0.6595717000000000  0.9022837600000000  0.5220052200000000   0.4095717000000000  0.6522837600000000  0.7279947800000000   0.3404283000000000  0.9022837600000000  0.4779947800000000   0.2857751300000000  0.5872173300000000  0.6574316600000000   0.5621582600000000  0.4389584100000000  0.4455520800000000   0.5621582600000000  0.5610415900000000  0.5544479200000000   0.2857751300000000  0.9127826700000000  0.8425683400000000   0.6595717000000000  0.0977162400000000  0.4779947800000000   0.3591105700000000  0.7128123399999999  0.6018455899999999   0.4378417400000000  0.5610415900000000  0.4455520800000000   0.8908894300000000  0.9628123400000000  0.8518455900000000   0.1091105700000000  0.0371876600000000  0.8518455900000000   0.5357751300000000  0.8372173300000000  0.5925683400000000   0.2142248700000000  0.5872173300000000  0.8425683400000000   0.5357751300000000  0.1627826700000000  0.4074316600000000   0.2142248700000000  0.9127826700000000  0.6574316600000000   0.6408894300000000  0.7128123399999999  0.3981544100000000   0.8591105700000000  0.7871876600000001  0.3981544100000000   0.3121582600000000  0.1889584100000000  0.8044479200000000   0.3908894300000000  0.0371876600000000  0.6481544100000001   0.0904283000000000  0.6522837600000000  0.7720052200000000   0.4642248700000000  0.8372173300000000  0.4074316600000000   0.1878417400000000  0.1889584100000000  0.6955520800000000   0.1878417400000000  0.3110415900000000  0.8044479200000000   0.4642248700000000  0.1627826700000000  0.5925683400000000   0.4095717000000000  0.8477162400000000  0.7720052200000000   0.3404283000000000  0.0977162400000000  0.5220052200000000   0.0904283000000000  0.8477162400000000  0.7279947800000000   0.3121582600000000  0.3110415900000000  0.6955520800000000   0.1408894300000000  0.7871876600000001  0.6018455899999999vasp-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