# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/252cae9a-37b9-4ce0-b14f-a9cee04b520e/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 NaDy3Ti2(SbO7)2 / P2/c (13) / materials id 40478](https://mdr.nims.go.jp/datasets/f41d6635-7fff-47cf-b2f1-5953c377edd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 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>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Dy Na O Sb Ti   1.0     7.2295087000000002    0.0000000000000000   -0.0016877700000000     0.0000000000000000    7.2017383700000002    0.0000000000000000    -7.1611528299999998    0.0000000000000000   10.2068458599999996 Dy Na O Sb Ti   6   2  28   4   4Direct   0.0000000000000000  0.7700604100000000  0.7500000000000000   0.5000000000000000  0.7522982499999999  0.7500000000000000   0.0000000000000000  0.2299395900000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2477017500000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6341415100000001  0.7376197400000000  0.6322666800000001   0.0564207000000000  0.9512972700000000  0.3662383500000000   0.6763266100000001  0.7294814800000000  0.1754089000000000   0.6341415100000001  0.2623802600000000  0.1322666800000000   0.6681249499999999  0.9584596500000000  0.3707295300000000   0.0771895700000000  0.4486937800000000  0.8786712300000000   0.3318750500000000  0.9584596500000000  0.1292704700000000   0.0564207000000000  0.0487027300000000  0.8662383499999999   0.0784916800000000  0.2511096200000000  0.0796660400000000   0.6763266100000001  0.2705185200000000  0.6754089000000000   0.9215083200000000  0.7488903800000000  0.9203339600000000   0.6737706000000000  0.4581162000000000  0.8771766000000000   0.9435793000000000  0.9512972700000000  0.1337616500000000   0.6681249499999999  0.0415403500000000  0.8707295300000000   0.3318750500000000  0.0415403500000000  0.6292704700000000   0.0771895700000000  0.5513062200000001  0.3786712300000000   0.3262294000000000  0.4581162000000000  0.6228234000000000   0.0784916800000000  0.7488903800000000  0.5796660400000000   0.3236733900000000  0.2705185200000000  0.8245911000000000   0.3658584900000000  0.7376197400000000  0.8677333200000000   0.9215083200000000  0.2511096200000000  0.4203339600000000   0.9435793000000000  0.0487027300000000  0.6337616500000001   0.9228104300000000  0.4486937800000000  0.6213287700000000   0.6737706000000000  0.5418838000000000  0.3771766000000000   0.3262294000000000  0.5418838000000000  0.1228234000000000   0.3658584900000000  0.2623802600000000  0.3677333200000000   0.3236733900000000  0.7294814800000000  0.3245911000000000   0.9228104300000000  0.5513062200000001  0.1213287700000000   0.5000000000000000  0.7457138999999999  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2542861000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7374473500000001  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2625526500000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  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     3     3     2 0.000 0.000 0.000