# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf5ccd65-95f4-4c74-965e-6d709c87ed6d/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 LuScO3 / P6_3cm (185) / materials id 772180](https://mdr.nims.go.jp/datasets/11d7ece8-2862-453d-9cd4-8bffa9a8ea88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  72</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 Lu Sc O   1.0     6.0366582600000003    0.0000000000000000    0.0000000000000000    -3.0183291400000001    5.2278994100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9553341700000004 Lu Sc O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.7683913200000000   0.0000000000000000  0.0000000000000000  0.7284929000000000   0.0000000000000000  0.0000000000000000  0.2284929000000000   0.6666666700000000  0.3333333300000000  0.2683913200000000   0.3333333300000000  0.6666666700000000  0.2683913200000000   0.3333333300000000  0.6666666700000000  0.7683913200000000   0.3334647100000000  0.3334647100000000  0.5013701699999999   0.6665352900000000  0.6665352900000000  0.0013701700000000   0.0000000000000000  0.6665352900000000  0.5013701699999999   0.0000000000000000  0.3334647100000000  0.0013701700000000   0.3334647100000000  0.0000000000000000  0.0013701700000000   0.6665352900000000  0.0000000000000000  0.5013701699999999   0.3048421100000000  0.3048421100000000  0.3307527000000000   0.3630635600000000  0.3630635600000000  0.6702484000000000   0.6369364399999999  0.6369364399999999  0.1702484000000000   0.6951578899999999  0.6951578899999999  0.8307527000000000   0.6666666700000000  0.3333333300000000  0.9763353299999999   0.0000000000000000  0.0000000000000000  0.5316670000000000   0.0000000000000000  0.0000000000000000  0.0316670000000000   0.6666666700000000  0.3333333300000000  0.4763353300000000   0.0000000000000000  0.6951578899999999  0.3307527000000000   0.0000000000000000  0.6369364399999999  0.6702484000000000   0.3048421100000000  0.0000000000000000  0.8307527000000000   0.0000000000000000  0.3630635600000000  0.1702484000000000   0.0000000000000000  0.3048421100000000  0.8307527000000000   0.3630635600000000  0.0000000000000000  0.1702484000000000   0.3333333300000000  0.6666666700000000  0.4763353300000000   0.3333333300000000  0.6666666700000000  0.9763353299999999   0.6369364399999999  0.0000000000000000  0.6702484000000000   0.6951578899999999  0.0000000000000000  0.3307527000000000vasp-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     4     4     2 0.000 0.000 0.000