# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04cd26d1-5799-4ed7-b184-11d43010c089/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 NaNd3Ti2(SbO7)2 / P2/c (13) / materials id 40484](https://mdr.nims.go.jp/datasets/fbaf2628-f04b-43c3-9eae-e60f4ec4ff88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Na Nd O Sb Ti   1.0     7.3562599999999998    0.0000000000000000   -0.0008371400000000     0.0000000000000000    7.2957534600000002    0.0000000000000000    -7.2925269600000000    0.0000000000000000   10.3636207000000002 Na Nd O Sb Ti   2   6  28   4   4Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7322173500000000  0.7500000000000000   0.5000000000000000  0.7431473900000001  0.7500000000000000   0.5000000000000000  0.2568526100000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2677826500000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6273740999999999  0.7496521800000000  0.6262079100000000   0.0727093700000000  0.9486933500000000  0.3775751200000000   0.0763910700000000  0.7504728899999999  0.5763418600000000   0.6273740999999999  0.2503478200000000  0.1262079100000000   0.6777137100000000  0.9549651500000000  0.3771411700000000   0.0558990600000000  0.4445646300000000  0.8685102500000000   0.0727093700000000  0.0513066500000000  0.8775751200000000   0.3222862900000000  0.9549651500000000  0.1228588300000000   0.6814575899999999  0.2306933800000000  0.6806924599999999   0.0763910700000000  0.2495271100000000  0.0763418600000000   0.3185424100000000  0.7693066200000001  0.3193075400000000   0.9236089300000000  0.7504728899999999  0.9236581400000000   0.6723538300000000  0.4513722400000000  0.8725565100000000   0.9272906300000000  0.9486933500000000  0.1224248800000000   0.6777137100000000  0.0450348500000000  0.8771411700000000   0.3276461700000000  0.4513722400000000  0.6274434900000000   0.0558990600000000  0.5554353700000000  0.3685102500000000   0.3222862900000000  0.0450348500000000  0.6228588300000000   0.3185424100000000  0.2306933800000000  0.8193075400000001   0.6814575899999999  0.7693066200000001  0.1806924600000000   0.3726259000000000  0.7496521800000000  0.8737920900000000   0.9236089300000000  0.2495271100000000  0.4236581400000000   0.9441009400000000  0.4445646300000000  0.6314897500000001   0.6723538300000000  0.5486277600000000  0.3725565100000000   0.9272906300000000  0.0513066500000000  0.6224248800000001   0.3276461700000000  0.5486277600000000  0.1274434900000000   0.3726259000000000  0.2503478200000000  0.3737920900000000   0.9441009400000000  0.5554353700000000  0.1314897500000000   0.5000000000000000  0.7551522200000000  0.2500000000000000   0.5000000000000000  0.2448477800000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2382834100000000  0.7500000000000000   0.0000000000000000  0.7617165900000000  0.2500000000000000vasp-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