# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f49cb78-5e9c-4b8b-b15d-db2217c9df04/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 Lu6Ge4O17 / P2/c (13) / materials id 28216](https://mdr.nims.go.jp/datasets/a7ce4308-0594-4b2b-b10c-3954dbddca5b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  68</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 Ge Lu   1.0    10.8270770100000000    0.0000000000000000   -0.0033817200000000     0.0000000000000000    6.8090618200000002    0.0000000000000000    -3.8402089600000000    0.0000000000000000    9.6916651100000006 O Ge Lu  34   8  12Direct   0.9858194700000000  0.5760599300000000  0.1127947500000000   0.0141805300000000  0.5760599300000000  0.3872052500000000   0.0141805300000000  0.4239400700000000  0.8872052500000001   0.9858194700000000  0.4239400700000000  0.6127947499999999   0.7619213100000000  0.3236241200000000  0.8618286500000000   0.2380786900000000  0.3236241200000000  0.6381713500000000   0.2380786900000000  0.6763758799999999  0.1381713500000000   0.7619213100000000  0.6763758799999999  0.3618286500000000   0.0976333800000000  0.0210216500000000  0.1119103800000000   0.9023666200000000  0.0210216500000000  0.3880896200000000   0.9023666200000000  0.9789783500000000  0.8880896200000000   0.0976333800000000  0.9789783500000000  0.6119103800000000   0.8443183599999999  0.2778258900000000  0.1704601600000000   0.1556816400000000  0.2778258900000000  0.3295398400000000   0.1556816400000000  0.7221741100000000  0.8295398400000000   0.8443183599999999  0.7221741100000000  0.6704601600000000   0.5000000000000000  0.4735423100000000  0.7500000000000000   0.5000000000000000  0.5264576900000000  0.2500000000000000   0.6273492899999999  0.8573558300000000  0.7486507400000000   0.3726507100000000  0.8573558300000000  0.7513492600000000   0.4451258100000000  0.1524111600000000  0.5501693000000000   0.5548741900000000  0.1524111600000000  0.9498307000000000   0.5548741900000000  0.8475888400000000  0.4498307000000000   0.4451258100000000  0.8475888400000000  0.0501693000000000   0.7571074600000001  0.1152786200000000  0.6094224400000000   0.2428925400000000  0.1152786200000000  0.8905775600000000   0.2428925400000000  0.8847213800000000  0.3905775600000000   0.7571074600000001  0.8847213800000000  0.1094224400000000   0.6466554900000000  0.4468010800000000  0.5150979099999999   0.3533445100000000  0.4468010800000000  0.9849020900000000   0.3533445100000000  0.5531989200000000  0.4849020900000000   0.6466554900000000  0.5531989200000000  0.0150979100000000   0.6273492899999999  0.1426441700000000  0.2486507400000000   0.3726507100000000  0.1426441700000000  0.2513492600000000   0.6182514000000000  0.3600140900000000  0.8975873400000000   0.3817486000000000  0.3600140900000000  0.6024126599999999   0.3817486000000000  0.6399859100000000  0.1024126600000000   0.6182514000000000  0.6399859100000000  0.3975873400000000   0.7759208900000000  0.0749020100000000  0.2282672200000000   0.2240791100000000  0.0749020100000000  0.2717327800000000   0.2240791100000000  0.9250979900000000  0.7717327800000000   0.7759208900000000  0.9250979900000000  0.7282672200000000   0.9520113400000000  0.2540327500000000  0.0253316600000000   0.0479886600000000  0.2540327500000000  0.4746683400000000   0.0479886600000000  0.7459672500000001  0.9746683400000000   0.9520113400000000  0.7459672500000001  0.5253316600000000   0.8314219300000000  0.5945016400000001  0.1943440600000000   0.1685780700000000  0.5945016400000001  0.3056559400000000   0.1685780700000000  0.4054983600000000  0.8056559400000000   0.8314219300000000  0.4054983600000000  0.6943440599999999   0.4277231100000000  0.1634776800000000  0.0734028300000000   0.5722768899999999  0.1634776800000000  0.4265971700000000   0.5722768899999999  0.8365223200000000  0.9265971700000000   0.4277231100000000  0.8365223200000000  0.5734028300000000vasp-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