# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e0b555a-830e-4437-a501-527514cbbad3/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 LaDyO3 / Pna2_1 (33) / materials id 756272](https://mdr.nims.go.jp/datasets/b4040916-774e-4adc-aec2-ebd5f5d5a7c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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 La Dy O   1.0     6.0481654100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8441659499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4631039500000007 La Dy O   4   4  12Direct   0.9496577300000000  0.5169528900000000  0.4945409700000000   0.5503422700000000  0.0169528900000000  0.9945409700000000   0.4496577300000000  0.9830471100000000  0.4945409700000000   0.0503422700000000  0.4830471100000000  0.9945409700000000   0.9998650200000000  0.0000006400000000  0.7446610499999999   0.5001349800000000  0.5000006400000000  0.2446610500000000   0.4998650200000000  0.4999993600000000  0.7446610499999999   0.0001349800000000  0.9999993600000000  0.2446610500000000   0.9392488200000000  0.8682641100000000  0.9947316700000000   0.8057685200000000  0.3073958900000000  0.1741285300000000   0.8049244600000001  0.3068799000000000  0.8157367799999999   0.6950755399999999  0.8068799000000000  0.3157367800000000   0.6942314800000000  0.8073958900000000  0.6741285299999999   0.5607511800000000  0.3682641100000000  0.4947316700000000   0.4392488200000000  0.6317358900000001  0.9947316700000000   0.3057685200000000  0.1926041100000000  0.1741285300000000   0.3049244600000000  0.1931201000000000  0.8157367799999999   0.1950755400000000  0.6931201000000000  0.3157367800000000   0.1942314800000000  0.6926041100000000  0.6741285299999999   0.0607511800000000  0.1317358900000000  0.4947316700000000vasp-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