# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ab7f940-3fe9-4a53-98fa-d4daccf28589/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 Ba(NdSe2)2 / I-42d (122) / materials id 36007](https://mdr.nims.go.jp/datasets/2445e413-f295-456c-9dc1-0f935aa855a3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  32</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 = 275.021500     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 = 275.021500     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 Ba Nd Se   1.0     9.0658956800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0658956800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0477917100000003 Ba Nd Se   4   8  16Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.1255445200000000  0.8750000000000000   0.3744554800000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.8744554800000000  0.8750000000000000   0.1255445200000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.6255445200000000  0.3750000000000000   0.8744554800000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.3744554800000000  0.3750000000000000   0.6255445200000000  0.7500000000000000  0.6250000000000000   0.6666582200000000  0.4201965000000000  0.6886979799999999   0.4201965000000000  0.1666582200000000  0.9386979800000000   0.4201965000000000  0.3333417800000000  0.3113020200000000   0.0798035000000000  0.1666582200000000  0.8113020200000001   0.5798035000000000  0.8333417800000000  0.9386979800000000   0.3333417800000000  0.9201965000000000  0.5613020200000001   0.6666582200000000  0.0798035000000000  0.5613020200000001   0.8333417800000000  0.0798035000000000  0.1886979800000000   0.1666582200000000  0.9201965000000000  0.1886979800000000   0.9201965000000000  0.6666582200000000  0.4386979800000000   0.9201965000000000  0.8333417800000000  0.8113020200000001   0.5798035000000000  0.6666582200000000  0.3113020200000000   0.0798035000000000  0.3333417800000000  0.4386979800000000   0.8333417800000000  0.4201965000000000  0.0613020200000000   0.1666582200000000  0.5798035000000000  0.0613020200000000   0.3333417800000000  0.5798035000000000  0.6886979799999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     2     2 0.000 0.000 0.000