# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ef3cb39-176e-4b52-b027-76eaf246e3dd/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 Sm3NbSe3O4 / Pnma (62) / materials id 555559](https://mdr.nims.go.jp/datasets/97a376b7-e1d6-429a-8b02-3f9a9518b09f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</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 Sm Nb Se O   1.0     6.8403925900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7118502500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7369921500000007 Sm Nb Se O  12   4  12  16Direct   0.7130096100000001  0.5063895800000000  0.8455251100000000   0.2841890400000000  0.2500000000000000  0.9172934200000000   0.2869903900000000  0.4936104200000000  0.1544748900000000   0.7869903900000000  0.4936104200000000  0.3455251100000000   0.2130096100000000  0.9936104200000000  0.6544748899999999   0.7869903900000000  0.0063895800000000  0.3455251100000000   0.2130096100000000  0.5063895800000000  0.6544748899999999   0.7130096100000001  0.9936104200000000  0.8455251100000000   0.2869903900000000  0.0063895800000000  0.1544748900000000   0.7841890400000000  0.2500000000000000  0.5827065800000000   0.7158109600000000  0.7500000000000000  0.0827065800000000   0.2158109600000000  0.7500000000000000  0.4172934200000000   0.6781384300000000  0.2500000000000000  0.0678356400000000   0.3218615700000000  0.7500000000000000  0.9321643600000000   0.8218615700000000  0.7500000000000000  0.5678356400000000   0.1781384300000000  0.2500000000000000  0.4321643600000000   0.9966581400000000  0.2500000000000000  0.7717756600000000   0.0471595100000000  0.7500000000000000  0.7973879100000000   0.0033418600000000  0.7500000000000000  0.2282243400000000   0.4528404900000000  0.2500000000000000  0.2973879100000000   0.4966581400000000  0.2500000000000000  0.7282243400000000   0.5471595100000000  0.7500000000000000  0.7026120900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9528404900000000  0.2500000000000000  0.2026120900000000   0.5033418599999999  0.7500000000000000  0.2717756600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3570852200000000  0.7500000000000000  0.0635908000000000   0.3837788400000000  0.5261754300000000  0.8837947400000000   0.8570852200000000  0.7500000000000000  0.4364092000000000   0.3837788400000000  0.9738245700000000  0.8837947400000000   0.8698585200000000  0.2500000000000000  0.4317091100000000   0.6162211600000000  0.4738245700000000  0.1162052600000000   0.6301414800000000  0.7500000000000000  0.9317091100000000   0.8837788400000000  0.9738245700000000  0.6162052600000000   0.1162211600000000  0.0261754300000000  0.3837947400000000   0.3698585200000000  0.2500000000000000  0.0682908900000000   0.1301414800000000  0.7500000000000000  0.5682908900000000   0.6162211600000000  0.0261754300000000  0.1162052600000000   0.1162211600000000  0.4738245700000000  0.3837947400000000   0.6429147800000000  0.2500000000000000  0.9364091999999999   0.1429147800000000  0.2500000000000000  0.5635908000000001   0.8837788400000000  0.5261754300000000  0.6162052600000000vasp-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     3     1 0.000 0.000 0.000