# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3c18f1f-1f94-4353-b509-e6991030567f/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 Rb2Ti(GeO3)3 / P-3c1 (165) / materials id 555252](https://mdr.nims.go.jp/datasets/bf64e9d8-813d-4d3a-927b-efcc62e29593)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  54</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 Rb Ti Ge O   1.0    12.2722289599999996    0.0000000000000000    0.0000000000000000    -6.1361144899999998   10.6280620500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1800233999999996 Rb Ti Ge O  12   6  18  54Direct   0.0020126100000000  0.3373840600000000  0.4303574100000000   0.6646285500000000  0.6626159400000000  0.0696425900000000   0.3373840600000000  0.3353714500000000  0.5696425899999999   0.6646285500000000  0.0020126100000000  0.5696425899999999   0.3373840600000000  0.0020126100000000  0.0696425900000000   0.3353714500000000  0.3373840600000000  0.9303574100000001   0.0020126100000000  0.6646285500000000  0.9303574100000001   0.9979873900000000  0.3353714500000000  0.0696425900000000   0.3353714500000000  0.9979873900000000  0.4303574100000000   0.9979873900000000  0.6626159400000000  0.5696425899999999   0.6626159400000000  0.9979873900000000  0.9303574100000001   0.6626159400000000  0.6646285500000000 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0.1490190000000000  0.3833100600000000   0.4840776700000000  0.7261862800000001  0.8568886800000000   0.6181541300000000  0.1872441800000000  0.4224452100000000   0.7893469900000000  0.6755470200000000  0.8251593100000000   0.4840776700000000  0.7578913800000000  0.3568886800000000   0.2421086200000000  0.5159223300000000  0.8568886800000000   0.9219681700000000  0.0709872000000000  0.1166899400000000   0.1490190000000000  0.0780318300000000  0.1166899400000000   0.6755470200000000  0.7893469900000000  0.6748406900000000   0.4309099600000000  0.6181541300000000  0.5775547900000000   0.9290128000000000  0.8509810000000000  0.1166899400000000   0.1137999800000000  0.3244529800000000  0.6748406900000000   0.2738137200000000  0.7578913800000000  0.8568886800000000   0.5283938000000000  0.0000000000000000  0.2500000000000000   0.7578913800000000  0.2738137200000000  0.6431113200000000   0.4716062000000000  0.0000000000000000  0.7500000000000000   0.2106530100000000  0.3244529800000000  0.1748406900000000   0.1490190000000000  0.0709872000000000  0.6166899400000000   0.9290128000000000  0.0780318300000000  0.6166899400000000   0.8862000200000000  0.6755470200000000  0.3251593100000000   0.4716062000000000  0.4716062000000000  0.2500000000000000   0.5159223300000000  0.2421086200000000  0.6431113200000000   0.5690900400000001  0.3818458700000000  0.4224452100000000   0.7893469900000000  0.1137999800000000  0.3251593100000000   0.3244529800000000  0.2106530100000000  0.3251593100000000   0.8509810000000000  0.9219681700000000  0.8833100600000000   0.7261862800000001  0.4840776700000000  0.6431113200000000   0.0000000000000000  0.5283938000000000  0.2500000000000000   0.5159223300000000  0.2738137200000000  0.1431113200000000   0.3244529800000000  0.1137999800000000  0.8251593100000000   0.7578913800000000  0.4840776700000000  0.1431113200000000   0.5690900400000001  0.1872441800000000  0.9224452100000000   0.4309099600000000  0.8127558200000000  0.0775547900000000   0.8127558200000000  0.3818458700000000  0.9224452100000000   0.0709872000000000  0.1490190000000000  0.8833100600000000   0.0780318300000000  0.9290128000000000  0.8833100600000000   0.6755470200000000  0.8862000200000000  0.1748406900000000   0.1872441800000000  0.6181541300000000  0.0775547900000000   0.2106530100000000  0.8862000200000000  0.6748406900000000   0.1137999800000000  0.7893469900000000  0.1748406900000000   0.9219681700000000  0.8509810000000000  0.6166899400000000   0.5283938000000000  0.5283938000000000  0.7500000000000000   0.3818458700000000  0.5690900400000001  0.0775547900000000   0.1872441800000000  0.5690900400000001  0.5775547900000000   0.0709872000000000  0.9219681700000000  0.3833100600000000   0.8509810000000000  0.9290128000000000  0.3833100600000000vasp-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