# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1378c06e-c301-4a82-954b-cbc6cf9d1441/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(Si2O5)3 / Cc (9) / materials id 18582](https://mdr.nims.go.jp/datasets/6fb08910-a9d2-4315-9c69-d3b11bbaf3f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 Si Ti Rb   1.0    12.7977941899999994    0.0000000000000000    0.0202180200000000     0.0000000000000000    7.3805471499999999    0.0000000000000000    -3.9861780699999998    0.0000000000000000   14.6788539300000007 O Si Ti Rb  60  24   4   8Direct   0.3033679700000000  0.7384043400000000  0.0244392900000000   0.3033679700000000  0.2615956600000000  0.5244392900000000   0.4027004900000000  0.8853013100000000  0.1870924100000000   0.4027004900000000  0.1146986900000000  0.6870924100000000   0.9413310700000000  0.0242313800000000  0.1526366400000000   0.9413310700000000  0.9757686200000000  0.6526366400000000   0.4693194900000000  0.9909115300000000  0.0400351800000000   0.4693194900000000  0.0090884700000000  0.5400351799999998   0.5241974300000001  0.7117437500000000  0.4667553800000000   0.5241974300000001  0.2882562500000000  0.9667553799999999   0.6044553300000000  0.7796685300000000  0.1690064200000000   0.6044553300000000  0.2203314700000000 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0.5025894700000000  0.4726673700000000   0.1432306600000000  0.4974105300000000  0.9726673700000000   0.1961538600000000  0.3020967500000000  0.3470796300000000   0.1961538600000000  0.6979032500000000  0.8470796300000000   0.0037215500000000  0.1379294300000000  0.9982834900000001   0.0037215500000000  0.8620705700000000  0.4982834900000000   0.0042902100000000  0.2951707600000000  0.7408134900000001   0.0042902100000000  0.7048292400000000  0.2408134900000000   0.9429693200000000  0.5104515500000000  0.8605575000000000   0.9429693200000000  0.4895484500000000  0.3605575000000000   0.4515821200000000  0.5088870700000000  0.8271236399999999   0.4515821200000000  0.4911129300000000  0.3271236400000000   0.3254153300000000  0.5648600800000000  0.4317276000000000   0.3254153300000000  0.4351399200000000  0.9317276000000000   0.7989628600000001  0.3401838800000000  0.7329001900000001   0.7989628600000001  0.6598161200000000  0.2329001900000000   0.5176887500000000  0.9336522700000001  0.4603393800000000   0.5176887500000000  0.0663477300000000  0.9603393800000000   0.1820774100000000  0.1808331800000000  0.2556058300000000   0.1820774100000000  0.8191668200000000  0.7556058300000000   0.7442507400000000  0.8991234900000000  0.4455851100000000   0.7442507400000000  0.1008765100000000  0.9455851100000000   0.4156816800000000  0.0537427000000000  0.2550878300000000   0.4156816800000000  0.9462573000000000  0.7550878300000000   0.9537018900000001  0.9711494200000000  0.9333391300000000   0.9537018900000001  0.0288505800000000  0.4333391300000000   0.5046851500000000  0.4274604000000000  0.2455726300000000   0.5046851500000000  0.5725396000000000  0.7455726300000001   0.0176887500000000  0.4336522700000000  0.4603393800000000   0.0176887500000000  0.5663477299999999  0.9603393800000000   0.6820774100000000  0.6808331800000000  0.2556058300000000   0.6820774100000000  0.3191668200000000  0.7556058300000000   0.2442507400000000  0.3991234900000000  0.4455851100000000   0.2442507400000000  0.6008765100000000  0.9455851100000000   0.9156816800000001  0.5537426999999999  0.2550878300000000   0.9156816800000001  0.4462573000000000  0.7550878300000000   0.4537018900000000  0.4711494200000000  0.9333391300000000   0.4537018900000000  0.5288505800000001  0.4333391300000000   0.0046851500000000  0.9274604000000000  0.2455726300000000   0.0046851500000000  0.0725396000000000  0.7455726300000001   0.4566752500000000  0.7603546600000000  0.0956338000000000   0.4566752500000000  0.2396453400000000  0.5956338000000000   0.9566752500000000  0.2603546600000000  0.0956338000000000   0.9566752500000000  0.7396453400000000  0.5956338000000000   0.7242221000000000  0.8673921300000000  0.6903201400000001   0.7242221000000000  0.1326078700000000  0.1903201400000000   0.2408204300000000  0.1222932700000000  0.0232083300000000   0.2408204300000000  0.8777067300000000  0.5232083300000000   0.2242221000000000  0.3673921300000000  0.6903201400000001   0.2242221000000000  0.6326078700000000  0.1903201400000000   0.7408204300000000  0.6222932700000000  0.0232083300000000   0.7408204300000000  0.3777067300000000  0.5232083300000000vasp-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     1 0.000 0.000 0.000