# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3cb9d5de-caf8-4969-badf-ff39f6da0df0/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 NdScO3 / Pnma (62) / materials id 31117](https://mdr.nims.go.jp/datasets/7bbcdf04-955f-4131-87f2-e8e6281400a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nd Sc O   1.0     5.7765107000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9775400200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5471301700000000 Nd Sc O   4   4  12Direct   0.9424670200000000  0.7500000000000000  0.0164775800000000   0.5575329800000000  0.2500000000000000  0.5164775800000000   0.4424670200000000  0.7500000000000000  0.4835224200000000   0.0575329800000000  0.2500000000000000  0.9835224200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5413222799999999  0.7500000000000000  0.8893360299999999   0.9586777200000000  0.2500000000000000  0.3893360300000000   0.0413222800000000  0.7500000000000000  0.6106639700000001   0.4586777200000000  0.2500000000000000  0.1106639700000000   0.2999980300000000  0.4413939000000000  0.6988056499999999   0.2000019700000000  0.5586061000000000  0.1988056500000000   0.7999980300000000  0.0586061000000000  0.8011943500000001   0.7000019700000000  0.9413939000000000  0.3011943500000000   0.7000019700000000  0.5586061000000000  0.3011943500000000   0.7999980300000000  0.4413939000000000  0.8011943500000001   0.2000019700000000  0.9413939000000000  0.1988056500000000   0.2999980300000000  0.0586061000000000  0.6988056499999999vasp-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     2     4 0.000 0.000 0.000