# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3102a3c-6011-4fd1-b9b3-0df442b89e91/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 Ba6NaCu3Te14 / P6_3/mcm (193) / materials id 569168](https://mdr.nims.go.jp/datasets/5cc2a4b0-46c9-4b2b-aa99-ecadd25f2a08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  56</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Na Cu Te   1.0    14.0670251200000003    0.0000000000000000    0.0000000000000000    -7.0335125600000001   12.1824011100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9326795299999997 Ba Na Cu Te  12   2   6  28Direct   0.2425019100000000  0.7917466800000000  0.2500000000000000   0.4507552400000000  0.2425019100000000  0.7500000000000000   0.5492447600000000  0.7917466800000000  0.7500000000000000   0.7917466800000000  0.5492447600000000  0.7500000000000000   0.7574980900000000  0.5492447600000000  0.2500000000000000   0.2425019100000000  0.4507552400000000  0.7500000000000000   0.7917466800000000  0.2425019100000000  0.2500000000000000   0.7574980900000000  0.2082533200000000  0.7500000000000000   0.2082533200000000  0.4507552400000000  0.2500000000000000   0.2082533200000000  0.7574980900000000  0.7500000000000000   0.5492447600000000  0.7574980900000000  0.2500000000000000   0.4507552400000000  0.2082533200000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8071295300000000  0.0000000000000000  0.2500000000000000   0.8071295300000000  0.8071295300000000  0.7500000000000000   0.0000000000000000  0.8071295300000000  0.2500000000000000   0.1928704700000000  0.0000000000000000  0.7500000000000000   0.1928704700000000  0.1928704700000000  0.2500000000000000   0.0000000000000000  0.1928704700000000  0.7500000000000000   0.1703823600000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.0000000000000000  0.3168622700000000  0.5249059300000001   0.8296176399999999  0.0000000000000000  0.7500000000000000   0.6831377300000000  0.6831377300000000  0.9750940700000000   0.3168622700000000  0.0000000000000000  0.9750940700000000   0.0000000000000000  0.1703823600000000  0.2500000000000000   0.0000000000000000  0.6831377300000000  0.4750940700000000   0.0000000000000000  0.6831377300000000  0.0249059300000000   0.0000000000000000  0.4697105500000000  0.7500000000000000   0.3168622700000000  0.3168622700000000  0.0249059300000000   0.8296176399999999  0.8296176399999999  0.2500000000000000   0.4697105500000000  0.0000000000000000  0.7500000000000000   0.6831377300000000  0.0000000000000000  0.0249059300000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.6831377300000000  0.0000000000000000  0.4750940700000000   0.5302894500000002  0.5302894500000002  0.7500000000000000   0.4697105500000000  0.4697105500000000  0.2500000000000000   0.3168622700000000  0.0000000000000000  0.5249059300000001   0.6831377300000000  0.6831377300000000  0.5249059300000001   0.0000000000000000  0.3168622700000000  0.9750940700000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3168622700000000  0.3168622700000000  0.4750940700000000   0.0000000000000000  0.5302894500000002  0.2500000000000000   0.5302894500000002  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.8296176399999999  0.7500000000000000   0.1703823600000000  0.1703823600000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2     2     2 0.000 0.000 0.000