# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ee6c436-3eb8-43e5-8ce5-ff8e4ccfd3c0/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 Lu2GeO5 / C2/c (15) / materials id 768388](https://mdr.nims.go.jp/datasets/dfe4c039-98cb-4ed8-82da-7b589d030568)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  80</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/POSCAR-unitcell Lu Ge O   1.0    14.6375010299999992    0.0000000000000000    0.0358993700000000     0.0000000000000000    6.6493425799999999    0.0000000000000000    -5.3760440999999997    0.0000000000000000    8.5730453799999999 Lu Ge O  16   8  40Direct   0.8646088300000000  0.3686265600000000  0.6626516099999999   0.0343914300000000  0.7402289500000000  0.9641329199999999   0.9656085700000000  0.7402289500000000  0.5358670800000001   0.8646088300000000  0.6313734400000000  0.1626516100000000   0.1353911700000000  0.3686265600000000  0.8373483900000001   0.0343914300000000  0.2597710500000000  0.4641329200000000   0.9656085700000000  0.2597710500000000  0.0358670800000000   0.1353911700000000  0.6313734400000000  0.3373483900000000   0.3646088300000000  0.8686265600000000  0.6626516099999999   0.5343914300000000  0.2402289500000000  0.9641329199999999   0.4656085700000000  0.2402289500000000  0.5358670800000001   0.3646088300000000  0.1313734400000000  0.1626516100000000   0.6353911700000000  0.8686265600000000  0.8373483900000001   0.5343914300000000  0.7597710500000000  0.4641329200000000   0.4656085700000000  0.7597710500000000  0.0358670800000000   0.6353911700000000  0.1313734400000000  0.3373483900000000   0.6867441300000000  0.5968818700000000  0.3090568900000000   0.8132558700000000  0.0968818700000000  0.1909431100000000   0.1867441300000000  0.9031181300000000  0.8090568900000000   0.3132558700000000  0.4031181300000000  0.6909431100000001   0.1867441300000000  0.0968818700000000  0.3090568900000000   0.3132558700000000  0.5968818700000000  0.1909431100000000   0.6867441300000000  0.4031181300000000  0.8090568900000000   0.8132558700000000  0.9031181300000000  0.6909431100000001   0.5819213100000000  0.5062194700000000  0.1298206800000000   0.7938194500000000  0.0762396900000000  0.5484878399999999   0.8844956300000000  0.6962862900000000  0.6759840100000001   0.6924939900000000  0.1579883700000000  0.1755629600000000   0.8075060100000000  0.6579883700000000  0.3244370400000000   0.0172995400000000  0.3998501200000000  0.8983754600000000   0.9827004600000000  0.3998501200000000  0.6016245400000000   0.9180786900000000  0.0062194700000000  0.3701793200000000   0.7938194500000000  0.9237603100000000  0.0484878400000000   0.1155043700000000  0.6962862900000000  0.8240159900000000   0.8844956300000000  0.3037137100000000  0.1759840100000000   0.2061805500000000  0.0762396900000000  0.9515121600000001   0.0819213100000000  0.9937805300000000  0.6298206800000000   0.0172995400000000  0.6001498800000000  0.3983754600000000   0.9827004600000000  0.6001498800000000  0.1016245400000000   0.1924939900000000  0.3420116300000000  0.6755629599999999   0.3075060100000000  0.8420116300000000  0.8244370400000001   0.1155043700000000  0.3037137100000000  0.3240159900000000   0.2061805500000000  0.9237603100000000  0.4515121600000000   0.4180786900000000  0.4937805300000000  0.8701793200000000   0.0819213100000000  0.0062194700000000  0.1298206800000000   0.2938194500000000  0.5762396900000000  0.5484878399999999   0.3844956300000000  0.1962862900000000  0.6759840100000001   0.1924939900000000  0.6579883700000000  0.1755629600000000   0.3075060100000000  0.1579883700000000  0.3244370400000000   0.5172995400000000  0.8998501200000000  0.8983754600000000   0.4827004600000000  0.8998501200000000  0.6016245400000000   0.4180786900000000  0.5062194700000000  0.3701793200000000   0.2938194500000000  0.4237603100000000  0.0484878400000000   0.6155043700000000  0.1962862900000000  0.8240159900000000   0.3844956300000000  0.8037137100000000  0.1759840100000000   0.7061805500000000  0.5762396900000000  0.9515121600000001   0.5819213100000000  0.4937805300000000  0.6298206800000000   0.5172995400000000  0.1001498800000000  0.3983754600000000   0.4827004600000000  0.1001498800000000  0.1016245400000000   0.6924939900000000  0.8420116300000000  0.6755629599999999   0.8075060100000000  0.3420116300000000  0.8244370400000001   0.6155043700000000  0.8037137100000000  0.3240159900000000   0.7061805500000000  0.4237603100000000  0.4515121600000000   0.9180786900000000  0.9937805300000000  0.8701793200000000vasp-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     3     2 0.000 0.000 0.000