# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/729cc22a-1f29-491f-bdf8-4e7fd8d9c51e/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 Ba11(CdSb2)6 / C2/m (12) / materials id 570121](https://mdr.nims.go.jp/datasets/53683927-a1b1-49b2-881b-aa07ab4c5b0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Ba Cd Sb   1.0    35.1864127199999999    0.0000000000000000    0.0163784500000000     0.0000000000000000    4.8947213899999999    0.0000000000000000    -5.5051090299999998    0.0000000000000000   11.8846345099999997 Ba Cd Sb  22  12  24Direct   0.1133852200000000  0.0000000000000000  0.7174916499999999   0.1262375400000000  0.0000000000000000  0.2320404900000000   0.0184140700000000  0.0000000000000000  0.3576742100000000   0.2799709000000000  0.0000000000000000  0.4256083500000000   0.1992265900000000  0.0000000000000000  0.0510235100000000   0.3007734100000000  0.5000000000000000  0.9489764900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3866147800000000  0.5000000000000000  0.2825083500000000   0.3737624600000000  0.5000000000000000  0.7679595100000001   0.4815859300000000  0.5000000000000000  0.6423257900000000   0.2200291000000000  0.5000000000000000  0.5743916499999999   0.6133852200000001  0.5000000000000000  0.7174916499999999   0.6262375400000000  0.5000000000000000  0.2320404900000000   0.5184140699999999  0.5000000000000000  0.3576742100000000   0.7799709000000000  0.5000000000000000  0.4256083500000000   0.6992265900000000  0.5000000000000000  0.0510235100000000   0.8007734100000000  0.0000000000000000  0.9489764900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8866147800000000  0.0000000000000000  0.2825083500000000   0.8737624600000000  0.0000000000000000  0.7679595100000001   0.9815859300000001  0.0000000000000000  0.6423257900000000   0.7200291000000000  0.0000000000000000  0.5743916499999999   0.3999738200000000  0.0000000000000000  0.5443677099999999   0.2817259400000000  0.5000000000000000  0.2348390900000000   0.0456423600000000  0.5000000000000000  0.8465974900000000   0.2182740600000000  0.0000000000000000  0.7651609100000000   0.4543576400000000  0.0000000000000000  0.1534025100000000   0.1000261800000000  0.5000000000000000  0.4556322900000000   0.8999738200000000  0.5000000000000000  0.5443677099999999   0.7817259400000001  0.0000000000000000  0.2348390900000000   0.5456423600000000  0.0000000000000000  0.8465974900000000   0.7182740599999999  0.5000000000000000  0.7651609100000000   0.9543576400000000  0.5000000000000000  0.1534025100000000   0.6000261800000000  0.0000000000000000  0.4556322900000000   0.4531405900000000  0.0000000000000000  0.7854947400000000   0.3075556300000000  0.0000000000000000  0.1587788100000000   0.1924443700000000  0.5000000000000000  0.8412211900000000   0.4139241400000000  0.5000000000000000  0.0634260300000000   0.1479088100000000  0.0000000000000000  0.5124069500000000   0.0468594100000000  0.5000000000000000  0.2145052600000000   0.2059893800000000  0.5000000000000000  0.2682742400000000   0.4577734300000000  0.0000000000000000  0.4201297800000000   0.0422265700000000  0.5000000000000000  0.5798702200000000   0.3520911900000000  0.5000000000000000  0.4875930500000000   0.0860758600000000  0.0000000000000000  0.9365739700000000   0.2940106200000000  0.0000000000000000  0.7317257600000000   0.9531405900000000  0.5000000000000000  0.7854947400000000   0.8075556300000000  0.5000000000000000  0.1587788100000000   0.6924443700000000  0.0000000000000000  0.8412211900000000   0.9139241400000000  0.0000000000000000  0.0634260300000000   0.6479088100000000  0.5000000000000000  0.5124069500000000   0.5468594099999999  0.0000000000000000  0.2145052600000000   0.7059893800000000  0.0000000000000000  0.2682742400000000   0.9577734300000000  0.5000000000000000  0.4201297800000000   0.5422265700000000  0.0000000000000000  0.5798702200000000   0.8520911900000000  0.0000000000000000  0.4875930500000000   0.5860758600000000  0.5000000000000000  0.9365739700000000   0.7940106200000000  0.5000000000000000  0.7317257600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     4     2 0.000 0.000 0.000