# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e0d9f99-540c-46fa-b252-1e6acbfeeff9/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 Nd2Th8O19 / P-4m2 (115) / materials id 676552](https://mdr.nims.go.jp/datasets/1e470a4c-43af-494f-907a-65a0b1b41369)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  76</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 Th O   1.0     3.9313406199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9313406199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.8536800900000010 Nd Th O   2   8  19Direct   0.5000000000000000  0.0000000000000000  0.9440857499999999   0.0000000000000000  0.5000000000000000  0.0559142500000000   0.5000000000000000  0.0000000000000000  0.1503540300000000   0.0000000000000000  0.5000000000000000  0.2503407500000000   0.5000000000000000  0.0000000000000000  0.3502124600000000   0.0000000000000000  0.5000000000000000  0.4500714700000000   0.5000000000000000  0.0000000000000000  0.5499285300000001   0.0000000000000000  0.5000000000000000  0.6497875399999999   0.5000000000000000  0.0000000000000000  0.7496592500000000   0.0000000000000000  0.5000000000000000  0.8496459700000000   0.5000000000000000  0.5000000000000000  0.1984458700000000   0.0000000000000000  0.0000000000000000  0.3010537900000000   0.5000000000000000  0.5000000000000000  0.3998622600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6001377400000000   0.0000000000000000  0.0000000000000000  0.6989462100000000   0.5000000000000000  0.5000000000000000  0.7005063300000001   0.5000000000000000  0.5000000000000000  0.8015541300000000   0.0000000000000000  0.0000000000000000  0.7977521300000000   0.0000000000000000  0.0000000000000000  0.8952813100000000   0.5000000000000000  0.5000000000000000  0.9041767800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1047186900000000   0.5000000000000000  0.5000000000000000  0.0958232200000000   0.0000000000000000  0.0000000000000000  0.2022478700000000   0.5000000000000000  0.5000000000000000  0.2994936700000000   0.0000000000000000  0.0000000000000000  0.4004206600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5995793400000000vasp-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     5     5     1 0.000 0.000 0.000