# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0877d99-be99-4c51-9042-eb2f4eaab471/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 CsNb(CuTe2)2 / Pna2_1 (33) / materials id 505321](https://mdr.nims.go.jp/datasets/f11fd4f0-b6c2-4444-8fa9-fcd453d4602a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</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 Cs Nb Cu Te   1.0     8.1344669100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.4203363300000014    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9289243200000001 Cs Nb Cu Te   4   4   8  16Direct   0.7030321600000000  0.4380255900000000  0.0155694200000000   0.2969678400000000  0.5619744099999999  0.5155694199999998   0.7969678400000000  0.9380255900000000  0.5155694199999998   0.2030321600000000  0.0619744100000000  0.0155694200000000   0.7037090200000000  0.1465214400000000  0.2593382300000000   0.2962909800000000  0.8534785600000000  0.7593382300000000   0.7962909800000000  0.6465214400000000  0.7593382300000000   0.2037090200000000  0.3534785600000000  0.2593382300000000   0.9597786100000000  0.2476561800000000  0.2658917300000000   0.0402213900000000  0.7523438200000000  0.7658917300000000   0.5402213900000000  0.7476561800000000  0.7658917300000000   0.4597786100000000  0.2523438200000000  0.2658917300000000   0.7957396300000000  0.6464376000000001  0.2590670700000000   0.2042603700000000  0.3535624000000000  0.7590670700000000   0.7042603700000001  0.1464376000000000  0.7590670700000000   0.2957396300000000  0.8535623999999999  0.2590670700000000   0.9676386100000000  0.1441115500000000  0.5161639800000000   0.0323613900000000  0.8558884500000000  0.0161639800000000   0.5323613899999999  0.6441115500000000  0.0161639800000000   0.4676386100000000  0.3558884500000000  0.5161639800000000   0.9417336900000000  0.3504003100000000  0.5164655100000000   0.0582663100000000  0.6495996900000001  0.0164655100000000   0.5582663100000000  0.8504003099999999  0.0164655100000000   0.4417336900000000  0.1495996900000000  0.5164655100000000   0.7096558399999999  0.2518092900000000  0.9975605900000000   0.2903441600000000  0.7481907100000000  0.4975605900000000   0.7903441600000000  0.7518092900000000  0.4975605900000000   0.2096558400000000  0.2481907100000000  0.9975605900000000   0.6901381100000000  0.0422879800000000  0.0044434800000000   0.3098618900000000  0.9577120200000000  0.5044434800000002   0.8098618900000000  0.5422879800000000  0.5044434800000002   0.1901381100000000  0.4577120200000000  0.0044434800000000vasp-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     1     3 0.000 0.000 0.000