# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfbaafa7-2f53-4bbc-927a-30f1ed0c4b27/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 Nb2Te3O11 / P2_12_12 (18) / materials id 27322](https://mdr.nims.go.jp/datasets/4cc174a5-2fc7-4c4b-a769-84c9e942d295)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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>  24</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 = 520.000000     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 O Nb Te   1.0     7.8125818000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8055185599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9750552500000000 O Nb Te  22   4   6Direct   0.1339716900000000  0.8847900600000000  0.8363421100000000   0.8660283100000000  0.1152099400000000  0.8363421100000000   0.6339716900000000  0.6152099400000000  0.1636578900000000   0.3660283100000000  0.3847900600000000  0.1636578900000000   0.9176643900000000  0.6726968900000000  0.7833282400000000   0.0823356100000000  0.3273031100000000  0.7833282400000000   0.4176643900000000  0.8273031100000000  0.2166717600000000   0.5823356100000000  0.1726968900000000  0.2166717600000000   0.3547822000000000  0.5428423600000001  0.7895324200000000   0.6452178000000000  0.4571576400000000  0.7895324200000000   0.3465802100000000  0.1100357100000000  0.7160284200000000   0.6534197900000001  0.8899642900000000  0.7160284200000000   0.8465802099999999  0.3899642900000000  0.2839715800000000   0.1534197900000000  0.6100357100000000  0.2839715800000000   0.2467451400000000  0.2202658100000000  0.2066259900000000   0.7532548600000000  0.7797341900000000  0.2066259900000000   0.7467451400000000  0.2797341900000000  0.7933740100000000   0.2532548600000000  0.7202658100000000  0.7933740100000000   0.5000000000000000  0.0000000000000000  0.2118275500000000   0.0000000000000000  0.5000000000000000  0.7881724500000000   0.1452178000000000  0.0428423600000000  0.2104675800000000   0.8547822000000000  0.9571576400000000  0.2104675800000000   0.1293651500000000  0.6026550300000000  0.7450374900000001   0.8706348500000000  0.3973449700000000  0.7450374900000001   0.6293651499999999  0.8973449700000000  0.2549625100000000   0.3706348500000000  0.1026550300000000  0.2549625100000000   0.0000000000000000  0.0000000000000000  0.8638099200000000   0.5000000000000000  0.5000000000000000  0.1361900800000000   0.1885987400000000  0.7954154000000000  0.1434276900000000   0.8114012600000000  0.2045846000000000  0.1434276900000000   0.6885987400000000  0.7045846000000000  0.8565723100000000   0.3114012600000000  0.2954154000000000  0.8565723100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     1     5 0.000 0.000 0.000