# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dbff619-5012-4609-a90f-7b11bfc10832/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 Ba6CdAg2(SnS4)4 / I-42d (122) / materials id 532680](https://mdr.nims.go.jp/datasets/d831cdfa-1c4e-483d-aa35-e3f5833571f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Ag Ba Cd S Sn   1.0    14.6699617199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.6699617199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6071430899999992 Ag Ba Cd S Sn   8  24   4  64  16Direct   0.7500000000000000  0.1231935200000000  0.3750000000000000   0.3768064800000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.8768064799999999  0.3750000000000000   0.6231935200000001  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.6231935200000001  0.8750000000000000   0.8768064799999999  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.3768064800000000  0.8750000000000000   0.1231935200000000  0.2500000000000000  0.6250000000000000   0.5000000000000000  0.0000000000000000  0.3919468800000000   0.7500000000000000  0.4838943200000000  0.3750000000000000   0.4838943200000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  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0.3750000000000000   0.5000000000000000  0.5000000000000000  0.8580531200000000   0.2312862800000000  0.7500000000000000  0.6250000000000000   0.0000000000000000  0.0000000000000000  0.6419468800000000   0.7500000000000000  0.7312862800000000  0.8750000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.6149387500000000  0.3657747500000000  0.2616826800000000   0.8890247000000000  0.1816923800000000  0.2875091100000000   0.3604611600000000  0.9154756400000000  0.6919143700000000   0.6647426300000000  0.0674238700000000  0.2339296500000000   0.3657747500000000  0.1149387500000000  0.5116826799999998   0.8604611600000001  0.0845243600000000  0.0580856300000000   0.6816923800000000  0.6109753000000000  0.2124908900000000   0.5845243600000001  0.6395388399999999  0.4419143700000000   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0.9325761299999999  0.2339296500000000   0.1647426300000000  0.9325761299999999  0.5160703500000000   0.0674238700000000  0.3352573700000000  0.7660703500000000   0.3890247000000000  0.8183076200000000  0.4624908900000000   0.4154756400000000  0.3604611600000000  0.4419143700000000   0.5674238700000001  0.6647426300000000  0.9839296500000000   0.3850612500000000  0.6342252500000001  0.2616826800000000   0.1816923800000000  0.3890247000000000  0.5375091100000000   0.1149387500000000  0.8657747500000000  0.7616826800000001   0.3890247000000000  0.6816923800000000  0.7875091100000000   0.8604611600000001  0.4154756400000000  0.1919143700000000   0.1647426300000000  0.5674238700000001  0.7339296500000000   0.8657747500000000  0.6149387500000000  0.0116826800000000   0.3604611600000000  0.5845243600000001  0.5580856300000000   0.1816923800000000  0.1109753000000000  0.7124908900000000   0.0845243600000000  0.1395388400000000  0.9419143700000000   0.1109753000000000  0.6816923800000000  0.9624908900000000   0.0845243600000000  0.3604611600000000  0.3080856300000000   0.4154756400000000  0.1395388400000000  0.8080856300000000   0.1395388400000000  0.5845243600000001  0.1919143700000000   0.8183076200000000  0.6109753000000000  0.5375091100000000   0.6342252500000001  0.6149387500000000  0.7383173199999999   0.8657747500000000  0.8850612500000000  0.2383173200000000   0.1342252500000000  0.3850612500000000  0.0116826800000000   0.1395388400000000  0.9154756400000000  0.0580856300000000   0.1109753000000000  0.8183076200000000  0.2875091100000000   0.1149387500000000  0.6342252500000001  0.4883173200000000   0.3850612500000000  0.8657747500000000  0.9883173200000001   0.9325761299999999  0.8352573700000000  0.4839296500000000   0.9325761299999999  0.6647426300000000  0.7660703500000000   0.8183076200000000  0.8890247000000000  0.7124908900000000   0.8352573700000000  0.0674238700000000  0.5160703500000000   0.8352573700000000  0.4325761300000000  0.7339296500000000   0.6647426300000000  0.4325761300000000  0.0160703500000000   0.5674238700000001  0.8352573700000000  0.2660703500000000   0.8890247000000000  0.3183076200000000  0.9624908900000000   0.9154756400000000  0.8604611600000001  0.9419143700000000   0.0674238700000000  0.1647426300000000  0.4839296500000000   0.8850612500000000  0.1342252500000000  0.7616826800000001   0.6816923800000000  0.8890247000000000  0.0375091100000000   0.5244564600000000  0.2691279000000000  0.3535254900000000   0.2691279000000000  0.0244564600000000  0.6035254900000000   0.7691279000000000  0.9755435400000000  0.1464745100000000   0.2308721000000000  0.0244564600000000  0.1464745100000000   0.9755435400000000  0.2691279000000000  0.3964745100000000   0.0244564600000000  0.7308721000000000  0.3964745100000000   0.2308721000000000  0.4755435400000000  0.1035254900000000   0.9755435400000000  0.2308721000000000  0.8535254900000000   0.0244564600000000  0.7691279000000000  0.8535254900000000   0.7691279000000000  0.5244564600000000  0.1035254900000000   0.2691279000000000  0.4755435400000000  0.6464745100000000   0.7308721000000000  0.5244564600000000  0.6464745100000000   0.4755435400000000  0.7691279000000000  0.8964745100000000   0.5244564600000000  0.2308721000000000  0.8964745100000000   0.7308721000000000  0.9755435400000000  0.6035254900000000   0.4755435400000000  0.7308721000000000  0.3535254900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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