# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/552099b6-566f-40a2-b1c5-121556144dda/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 Sr5Nb4O15 / C2/m (12) / materials id 561133](https://mdr.nims.go.jp/datasets/b5e1219a-3a66-45d2-b4c8-cbc20bbe7949)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sr Nb O   1.0     9.8275687999999999    0.0000000000000000    0.0635410500000000     0.0000000000000000    5.6738695799999999    0.0000000000000000    -0.0771346500000000    0.0000000000000000   11.5042797900000000 Sr Nb O  10   8  30Direct   0.3333700000000000  0.0000000000000000  0.7791827700000000   0.1666300000000000  0.5000000000000000  0.2208172300000000   0.3332804900000000  0.0000000000000000  0.4374955100000000   0.1667195100000000  0.5000000000000000  0.5625044900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8333699999999999  0.5000000000000000  0.7791827700000000   0.6666300000000001  0.0000000000000000  0.2208172300000000   0.8332804900000000  0.5000000000000000  0.4374955100000000   0.6667195100000001  0.0000000000000000  0.5625044900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000188200000000  0.0000000000000000  0.3218007200000000   0.4999811800000000  0.5000000000000000  0.6781992800000001   0.3333712700000000  0.0000000000000000  0.1062209100000000   0.1666287300000000  0.5000000000000000  0.8937790900000000   0.5000188200000000  0.5000000000000000  0.3218007200000000   0.9999811800000000  0.0000000000000000  0.6781992800000001   0.8333712700000000  0.5000000000000000  0.1062209100000000   0.6666287300000000  0.0000000000000000  0.8937790900000000   0.4144733700000000  0.7564660000000000  0.6065763800000000   0.4180486100000000  0.7462673100000000  0.1946703800000000   0.0855266300000000  0.2564660000000000  0.3934236200000000   0.1709645600000000  0.0000000000000000  0.6066431200000000   0.4180486100000000  0.2537326900000000  0.1946703800000000   0.0855266300000000  0.7435339999999999  0.3934236200000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.3290354400000000  0.5000000000000000  0.3933568800000000   0.3356530500000000  0.5000000000000000  0.8051859700000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0819513900000000  0.2462673100000000  0.8053296200000000   0.1643469500000000  0.0000000000000000  0.1948140300000000   0.0819513900000000  0.7537326900000000  0.8053296200000000   0.4144733700000000  0.2435340000000000  0.6065763800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.9144733700000000  0.2564660000000000  0.6065763800000000   0.9180486100000000  0.2462673100000000  0.1946703800000000   0.5855266299999999  0.7564660000000000  0.3934236200000000   0.6709645600000000  0.5000000000000000  0.6066431200000000   0.9180486100000000  0.7537326900000000  0.1946703800000000   0.5855266299999999  0.2435340000000000  0.3934236200000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.8290354400000000  0.0000000000000000  0.3933568800000000   0.8356530500000000  0.0000000000000000  0.8051859700000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5819513900000000  0.7462673100000000  0.8053296200000000   0.6643469500000000  0.5000000000000000  0.1948140300000000   0.5819513900000000  0.2537326900000000  0.8053296200000000   0.9144733700000000  0.7435339999999999  0.6065763800000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     3     2 0.000 0.000 0.000