# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/105763c2-2c45-489f-b216-961c7f87f6cc/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 Na3MgC2ClO6 / Fd-3 (203) / materials id 23653](https://mdr.nims.go.jp/datasets/da19b3f6-fb3f-4d30-84fa-8bd79c51a58b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 C O Na Mg Cl   1.0    14.0366411099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0366411099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0366411099999997 C O Na Mg Cl  32  96  48  16  16Direct   0.5918340700000000  0.5918340700000000  0.4081659300000000   0.5918340700000000  0.4081659300000000  0.5918340700000000   0.4081659300000000  0.4081659300000000  0.4081659300000000   0.9081659300000000  0.5918340700000000  0.0918340700000000   0.6581659300000000  0.6581659300000000  0.8418340700000000   0.6581659300000000  0.8418340700000000  0.6581659300000000   0.8418340700000000  0.8418340700000000  0.8418340700000000   0.3418340700000000  0.6581659300000000  0.1581659300000000   0.5918340700000000  0.0918340700000000  0.9081659300000000   0.5918340700000000  0.9081659300000000  0.0918340700000000   0.4081659300000000  0.9081659300000000  0.9081659300000000   0.9081659300000000  0.0918340700000000  0.5918340700000000   0.6581659300000000  0.1581659300000000  0.3418340700000000   0.6581659300000000  0.3418340700000000  0.1581659300000000   0.8418340700000000  0.3418340700000000  0.3418340700000000   0.3418340700000000  0.1581659300000000  0.6581659300000000   0.0918340700000000  0.5918340700000000  0.9081659300000000   0.0918340700000000  0.4081659300000000  0.0918340700000000   0.9081659300000000  0.4081659300000000  0.9081659300000000   0.4081659300000000  0.5918340700000000  0.5918340700000000   0.1581659300000000  0.6581659300000000  0.3418340700000000   0.1581659300000000  0.8418340700000000  0.1581659300000000   0.3418340700000000  0.8418340700000000  0.3418340700000000   0.8418340700000000  0.6581659300000000  0.6581659300000000   0.0918340700000000  0.0918340700000000  0.4081659300000000   0.0918340700000000  0.9081659300000000  0.5918340700000000   0.9081659300000000  0.9081659300000000  0.4081659300000000   0.4081659300000000  0.0918340700000000  0.0918340700000000   0.1581659300000000  0.1581659300000000  0.8418340700000000   0.1581659300000000  0.3418340700000000  0.6581659300000000   0.3418340700000000  0.3418340700000000  0.8418340700000000   0.8418340700000000  0.1581659300000000  0.1581659300000000   0.5202320600000000  0.8532196800000000  0.1103477100000000   0.4797679400000000  0.8532196800000000  0.8896522900000000   0.6467803200000000  0.6103477100000000  0.4797679400000000   0.5202320600000000  0.6467803200000000  0.3896522900000000   0.6467803200000000  0.3896522900000000  0.5202320600000000   0.6103477100000000  0.4797679400000000  0.6467803200000000   0.3896522900000000  0.4797679400000000  0.3532196800000000   0.6103477100000000  0.5202320600000000  0.3532196800000000   0.9797679400000000  0.6467803200000000  0.1103477100000000   0.8896522900000000  0.5202320600000000  0.1467803200000000   0.6396522900000000  0.7297679400000000  0.8967803200000000   0.8603477100000000  0.7702320600000000  0.8967803200000000   0.6396522900000000  0.7702320600000000  0.6032196800000000   0.8967803200000000  0.8603477100000000  0.7702320600000000   0.6032196800000000  0.8603477100000000  0.7297679400000000   0.7297679400000000  0.6032196800000000  0.8603477100000000   0.6032196800000000  0.6396522900000000  0.7702320600000000   0.7702320600000000  0.3967803200000000  0.3603477100000000   0.8532196800000000  0.6103477100000000  0.0202320600000000   0.7297679400000000  0.3967803200000000  0.1396522900000000   0.3603477100000000  0.7297679400000000  0.1032196800000000   0.2702320600000000  0.6032196800000000  0.1396522900000000   0.3967803200000000  0.6396522900000000  0.2297679400000000   0.3532196800000000  0.3896522900000000  0.4797679400000000   0.5202320600000000  0.3532196800000000  0.6103477100000000   0.4797679400000000  0.3532196800000000  0.3896522900000000   0.6467803200000000  0.1103477100000000  0.9797679400000000   0.5202320600000000  0.1467803200000000  0.8896522900000000   0.6467803200000000  0.8896522900000000  0.0202320600000000   0.6103477100000000  0.9797679400000000  0.1467803200000000   0.3896522900000000  0.9797679400000000  0.8532196800000000   0.6103477100000000  0.0202320600000000  0.8532196800000000   0.9797679400000000  0.1467803200000000  0.6103477100000000   0.8896522900000000  0.0202320600000000  0.6467803200000000   0.6396522900000000  0.2297679400000000  0.3967803200000000   0.8603477100000000  0.2702320600000000  0.3967803200000000   0.6396522900000000  0.2702320600000000  0.1032196800000000   0.8967803200000000  0.3603477100000000  0.2702320600000000   0.6032196800000000  0.3603477100000000  0.2297679400000000   0.7297679400000000  0.1032196800000000  0.3603477100000000   0.6032196800000000  0.1396522900000000  0.2702320600000000   0.7702320600000000  0.8967803200000000  0.8603477100000000   0.8532196800000000  0.1103477100000000  0.5202320600000000   0.7297679400000000  0.8967803200000000  0.6396522900000000   0.3603477100000000  0.2297679400000000  0.6032196800000000   0.2702320600000000  0.1032196800000000  0.6396522900000000   0.3967803200000000  0.1396522900000000  0.7297679400000000   0.3532196800000000  0.8896522900000000  0.9797679400000000   0.0202320600000000  0.8532196800000000  0.6103477100000000   0.9797679400000000  0.8532196800000000  0.3896522900000000   0.1467803200000000  0.6103477100000000  0.9797679400000000   0.0202320600000000  0.6467803200000000  0.8896522900000000   0.1467803200000000  0.3896522900000000  0.0202320600000000   0.1103477100000000  0.4797679400000000  0.1467803200000000   0.8896522900000000  0.4797679400000000  0.8532196800000000   0.1103477100000000  0.5202320600000000  0.8532196800000000   0.4797679400000000  0.6467803200000000  0.6103477100000000   0.3896522900000000  0.5202320600000000  0.6467803200000000   0.1396522900000000  0.7297679400000000  0.3967803200000000   0.3603477100000000  0.7702320600000000  0.3967803200000000   0.1396522900000000  0.7702320600000000  0.1032196800000000   0.3967803200000000  0.8603477100000000  0.2702320600000000   0.1032196800000000  0.8603477100000000  0.2297679400000000   0.2297679400000000  0.6032196800000000  0.3603477100000000   0.1032196800000000  0.6396522900000000  0.2702320600000000   0.2702320600000000  0.3967803200000000  0.8603477100000000   0.3532196800000000  0.6103477100000000  0.5202320600000000   0.2297679400000000  0.3967803200000000  0.6396522900000000   0.8603477100000000  0.7297679400000000  0.6032196800000000   0.7702320600000000  0.6032196800000000  0.6396522900000000   0.8967803200000000  0.6396522900000000  0.7297679400000000   0.8532196800000000  0.3896522900000000  0.9797679400000000   0.0202320600000000  0.3532196800000000  0.1103477100000000   0.9797679400000000  0.3532196800000000  0.8896522900000000   0.1467803200000000  0.1103477100000000  0.4797679400000000   0.0202320600000000  0.1467803200000000  0.3896522900000000   0.1467803200000000  0.8896522900000000  0.5202320600000000   0.1103477100000000  0.9797679400000000  0.6467803200000000   0.8896522900000000  0.9797679400000000  0.3532196800000000   0.1103477100000000  0.0202320600000000  0.3532196800000000   0.4797679400000000  0.1467803200000000  0.1103477100000000   0.3896522900000000  0.0202320600000000  0.1467803200000000   0.1396522900000000  0.2297679400000000  0.8967803200000000   0.3603477100000000  0.2702320600000000  0.8967803200000000   0.1396522900000000  0.2702320600000000  0.6032196800000000   0.3967803200000000  0.3603477100000000  0.7702320600000000   0.1032196800000000  0.3603477100000000  0.7297679400000000   0.2297679400000000  0.1032196800000000  0.8603477100000000   0.1032196800000000  0.1396522900000000  0.7702320600000000   0.2702320600000000  0.8967803200000000  0.3603477100000000   0.3532196800000000  0.1103477100000000  0.0202320600000000   0.2297679400000000  0.8967803200000000  0.1396522900000000   0.8603477100000000  0.2297679400000000  0.1032196800000000   0.7702320600000000  0.1032196800000000  0.1396522900000000   0.8967803200000000  0.1396522900000000  0.2297679400000000   0.8532196800000000  0.8896522900000000  0.4797679400000000   0.7738083900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7261916100000000  0.0000000000000000   0.0000000000000000  0.7738083900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2738083900000000   0.7261916100000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0238083900000000   0.7500000000000000  0.5238083900000000  0.2500000000000000   0.2500000000000000  0.4761916100000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.9761916100000000   0.5238083900000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2261916100000000   0.4761916100000000  0.7500000000000000  0.7500000000000000   0.7738083900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2261916100000000  0.5000000000000000   0.0000000000000000  0.2738083900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7738083900000000   0.7261916100000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5238083900000000   0.7500000000000000  0.0238083900000000  0.7500000000000000   0.2500000000000000  0.9761916100000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.4761916100000000   0.5238083900000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7261916100000000   0.4761916100000000  0.2500000000000000  0.2500000000000000   0.2738083900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7261916100000000  0.5000000000000000   0.5000000000000000  0.7738083900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7738083900000000   0.2261916100000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5238083900000000   0.2500000000000000  0.5238083900000000  0.7500000000000000   0.7500000000000000  0.4761916100000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.4761916100000000   0.0238083900000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7261916100000000   0.9761916100000000  0.7500000000000000  0.2500000000000000   0.2738083900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2261916100000000  0.0000000000000000   0.5000000000000000  0.2738083900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2738083900000000   0.2261916100000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0238083900000000   0.2500000000000000  0.0238083900000000  0.2500000000000000   0.7500000000000000  0.9761916100000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.9761916100000000   0.0238083900000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2261916100000000   0.9761916100000000  0.2500000000000000  0.7500000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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