# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8af9a1b3-8f61-4ddb-b4a6-98b0c0e466b2/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 Tm2O3 / Ia-3 (206) / materials id 1767](https://mdr.nims.go.jp/datasets/28c01bc3-718c-42a2-ab7a-5a2e7cac943b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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/POSCAR-unitcell O Tm   1.0    10.3519752399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3519752399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3519752399999998 O Tm  48  32Direct   0.6410917199999999  0.8701434400000000  0.9019616000000000   0.0980384000000000  0.1410917200000000  0.6298565600000000   0.8701434400000000  0.0980384000000000  0.8589082800000000   0.0980384000000000  0.8589082800000000  0.8701434400000000   0.1298565600000000  0.4019616000000000  0.8589082800000000   0.9019616000000000  0.6410917199999999  0.8701434400000000   0.8701434400000000  0.9019616000000000  0.6410917199999999   0.1298565600000000  0.5980384000000001  0.6410917199999999   0.9019616000000000  0.3589082800000000  0.6298565600000000   0.8589082800000000  0.8701434400000000  0.0980384000000000   0.8589082800000000  0.1298565600000000  0.4019616000000000   0.6410917199999999  0.1298565600000000  0.5980384000000001   0.3589082800000000  0.1298565600000000  0.0980384000000000   0.9019616000000000  0.8589082800000000  0.3701434400000000   0.1298565600000000  0.9019616000000000  0.1410917200000000   0.9019616000000000  0.1410917200000000  0.1298565600000000   0.8701434400000000  0.5980384000000001  0.1410917200000000   0.0980384000000000  0.3589082800000000  0.1298565600000000   0.1298565600000000  0.0980384000000000  0.3589082800000000   0.8701434400000000  0.4019616000000000  0.3589082800000000   0.0980384000000000  0.6410917199999999  0.3701434400000000   0.1410917200000000  0.1298565600000000  0.9019616000000000   0.1410917200000000  0.8701434400000000  0.5980384000000001   0.3589082800000000  0.8701434400000000  0.4019616000000000   0.1410917200000000  0.3701434400000000  0.4019616000000000   0.5980384000000001  0.6410917199999999  0.1298565600000000   0.3701434400000000  0.5980384000000001  0.3589082800000000   0.5980384000000001  0.3589082800000000  0.3701434400000000   0.6298565600000000  0.9019616000000000  0.3589082800000000   0.4019616000000000  0.1410917200000000  0.3701434400000000   0.3701434400000000  0.4019616000000000  0.1410917200000000   0.6298565600000000  0.0980384000000000  0.1410917200000000   0.4019616000000000  0.8589082800000000  0.1298565600000000   0.3589082800000000  0.3701434400000000  0.5980384000000001   0.3589082800000000  0.6298565600000000  0.9019616000000000   0.1410917200000000  0.6298565600000000  0.0980384000000000   0.8589082800000000  0.6298565600000000  0.5980384000000001   0.4019616000000000  0.3589082800000000  0.8701434400000000   0.6298565600000000  0.4019616000000000  0.6410917199999999   0.4019616000000000  0.6410917199999999  0.6298565600000000   0.3701434400000000  0.0980384000000000  0.6410917199999999   0.5980384000000001  0.8589082800000000  0.6298565600000000   0.6298565600000000  0.5980384000000001  0.8589082800000000   0.3701434400000000  0.9019616000000000  0.8589082800000000   0.5980384000000001  0.1410917200000000  0.8701434400000000   0.6410917199999999  0.6298565600000000  0.4019616000000000   0.6410917199999999  0.3701434400000000  0.0980384000000000   0.8589082800000000  0.3701434400000000  0.9019616000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2166661000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.7166661000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.2833339000000000   0.7500000000000000  0.7833339000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.7166661000000000   0.2833339000000000  0.0000000000000000  0.2500000000000000   0.7833339000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.2833339000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.7166661000000000   0.2500000000000000  0.2166661000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.2833339000000000   0.7166661000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7166661000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.2166661000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.7833339000000000   0.2500000000000000  0.2833339000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.2166661000000000   0.7833339000000000  0.5000000000000000  0.7500000000000000   0.2833339000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.7833339000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.2166661000000000   0.7500000000000000  0.7166661000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.7833339000000000   0.2166661000000000  0.5000000000000000  0.2500000000000000vasp-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     2     2     2 0.000 0.000 0.000