# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/545ff2af-32bb-4c8e-80a3-82bac8f60fad/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 Nb2Pd3Se8 / Pbam (55) / materials id 504898](https://mdr.nims.go.jp/datasets/9077a07e-3a2a-4a60-a2f0-34b12d917fe1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     1     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  18</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nb Pd Se   1.0    10.6861103300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0567215700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5492856599999998 Nb Pd Se   4   6  16Direct   0.7930977700000000  0.8816842100000000  0.5000000000000000   0.2069022300000000  0.1183157900000000  0.5000000000000000   0.2930977700000000  0.6183157900000000  0.5000000000000000   0.7069022300000001  0.3816842100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6289479800000000  0.7800732600000000  0.0000000000000000   0.3710520200000000  0.2199267400000000  0.0000000000000000   0.1289479800000000  0.7199267400000000  0.0000000000000000   0.8710520200000000  0.2800732600000000  0.0000000000000000   0.7712159000000001  0.0080161300000000  0.0000000000000000   0.2287841000000000  0.9919838700000000  0.0000000000000000   0.2712159000000000  0.4919838700000000  0.0000000000000000   0.7287840999999999  0.5080161300000000  0.0000000000000000   0.9631088700000000  0.8414292300000000  0.0000000000000000   0.0368911300000000  0.1585707700000000  0.0000000000000000   0.4631088700000000  0.6585707700000001  0.0000000000000000   0.5368911300000000  0.3414292300000000  0.0000000000000000   0.7586837300000000  0.7132010300000000  0.5000000000000000   0.2413162700000000  0.2867989700000000  0.5000000000000000   0.2586837300000000  0.7867989700000000  0.5000000000000000   0.7413162700000000  0.2132010300000000  0.5000000000000000   0.5525668900000000  0.8799283600000000  0.5000000000000000   0.4474331100000000  0.1200716400000000  0.5000000000000000   0.0525668900000000  0.6200716399999999  0.5000000000000000   0.9474331100000000  0.3799283600000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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     1     6 0.000 0.000 0.000