# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9cd36b7-92a4-4d8e-abd9-34d0c7e579c1/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 Tm2GeO5 / C2/c (15) / materials id 770409](https://mdr.nims.go.jp/datasets/c4255e87-953e-4c55-ba8d-d5a56123cac0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm Ge O   1.0    14.7375275899999991    0.0000000000000000    0.0207663400000000     0.0000000000000000    6.6920454200000004    0.0000000000000000    -5.4210412200000002    0.0000000000000000    8.6425124199999992 Tm Ge O  16   8  40Direct   0.4659248800000000  0.7406183300000000  0.0375244600000000   0.6354298100000000  0.3667510600000000  0.3360125100000000   0.3645701900000000  0.3667510600000000  0.1639874900000000   0.5340751200000000  0.7406183300000000  0.4624755400000000   0.4659248800000000  0.2593816700000000  0.5375244600000000   0.6354298100000000  0.6332489400000000  0.8360125100000000   0.3645701900000000  0.6332489400000000  0.6639874900000000   0.5340751200000000  0.2593816700000000  0.9624755400000000   0.9659248800000000  0.2406183300000000  0.0375244600000000   0.1354298100000000  0.8667510600000000  0.3360125100000000   0.8645701900000000  0.8667510600000000  0.1639874900000000   0.0340751200000000  0.2406183300000000  0.4624755400000000   0.9659248800000000  0.7593816700000000  0.5375244600000000   0.1354298100000000  0.1332489400000000  0.8360125100000000   0.8645701900000000  0.1332489400000000  0.6639874900000000   0.0340751200000000  0.7593816700000000  0.9624755400000000   0.3137462400000000  0.9037991900000000  0.1902305400000000   0.8137462400000000  0.5962008100000000  0.6902305399999999   0.1862537600000000  0.4037991900000000  0.3097694600000000   0.6862537600000000  0.0962008100000000  0.8097694600000001   0.8137462400000000  0.4037991900000000  0.1902305400000000   0.3137462400000000  0.0962008100000000  0.6902305399999999   0.6862537600000000  0.9037991900000000  0.3097694600000000   0.1862537600000000  0.5962008100000000  0.8097694600000001   0.4822984600000000  0.4003071100000000  0.1010372200000000   0.2943046700000000  0.0736583100000000  0.0471935400000000   0.6148221000000000  0.6967471900000000  0.3210419500000000   0.3851779000000000  0.6967471900000000  0.1789580500000000   0.7056953300000000  0.0736583100000000  0.4528064600000000   0.5177015400000000  0.4003071100000000  0.3989627800000000   0.1936852200000000  0.8433007000000000  0.1745439900000000   0.4182125900000000  0.9986081500000000  0.3667944200000000   0.0817874100000000  0.4986081500000000  0.1332055800000000   0.3063147800000000  0.3433007000000000  0.3254560100000000   0.6936852200000000  0.6566993000000000  0.6745439900000000   0.9182125900000000  0.5013918500000000  0.8667944200000000   0.5817874100000000  0.0013918500000000  0.6332055800000000   0.8063147800000000  0.1566993000000000  0.8254560100000000   0.4822984600000000  0.5996928900000000  0.6010372200000000   0.2943046700000000  0.9263416900000000  0.5471935400000000   0.6148221000000000  0.3032528100000000  0.8210419500000000   0.3851779000000000  0.3032528100000000  0.6789580500000000   0.7056953300000000  0.9263416900000000  0.9528064600000000   0.5177015400000000  0.5996928900000000  0.8989627800000000   0.9822984600000000  0.9003071100000000  0.1010372200000000   0.7943046700000000  0.5736583100000000  0.0471935400000000   0.1148221000000000  0.1967471900000000  0.3210419500000000   0.8851779000000000  0.1967471900000000  0.1789580500000000   0.2056953300000000  0.5736583100000000  0.4528064600000000   0.0177015400000000  0.9003071100000000  0.3989627800000000   0.6936852200000000  0.3433007000000000  0.1745439900000000   0.9182125900000000  0.4986081500000000  0.3667944200000000   0.5817874100000000  0.9986081500000000  0.1332055800000000   0.8063147800000000  0.8433007000000000  0.3254560100000000   0.1936852200000000  0.1566993000000000  0.6745439900000000   0.4182125900000000  0.0013918500000000  0.8667944200000000   0.0817874100000000  0.5013918500000000  0.6332055800000000   0.3063147800000000  0.6566993000000000  0.8254560100000000   0.9822984600000000  0.0996928900000000  0.6010372200000000   0.7943046700000000  0.4263416900000000  0.5471935400000000   0.1148221000000000  0.8032528100000000  0.8210419500000000   0.8851779000000000  0.8032528100000000  0.6789580500000000   0.2056953300000000  0.4263416900000000  0.9528064600000000   0.0177015400000000  0.0996928900000000  0.8989627800000000vasp-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