# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65468827-df6e-465d-b0c2-f64c4d58439a/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 RbLi7(SiO4)2 / C2/m (12) / materials id 554752](https://mdr.nims.go.jp/datasets/6a3fb0e2-7a4a-444b-a72d-f8892d84c342)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  56</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 = 648.744200     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 Li Si O   1.0    15.5696525900000005    0.0000000000000000    0.0068115400000000     0.0000000000000000    6.3520929300000004    0.0000000000000000    -0.0693079700000000    0.0000000000000000    7.7359244499999997 Rb Li Si O   4  28   8  32Direct   0.2551980100000000  0.5000000000000000  0.5298981600000000   0.2448019900000000  0.0000000000000000  0.4701018400000000   0.7551980100000000  0.0000000000000000  0.5298981600000000   0.7448019900000000  0.5000000000000000  0.4701018400000000   0.0699768400000000  0.2541618400000000  0.6330419000000000   0.4300231600000000  0.7541618400000000  0.3669581000000000   0.0699768400000000  0.7458381599999999  0.6330419000000000   0.0673078700000000  0.0000000000000000  0.2904812400000000   0.1840896600000000  0.7432026899999999  0.1353289500000000   0.4300231600000000  0.2458381600000000  0.3669581000000000   0.4326921300000000  0.5000000000000000  0.7095187600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1840896600000000  0.2567973100000000  0.1353289500000000   0.3560735700000000  0.0000000000000000  0.1345840500000000   0.3159103400000000  0.2432026900000000  0.8646710500000000   0.3159103400000000  0.7567973100000001  0.8646710500000000   0.1439264300000000  0.5000000000000000  0.8654159500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5699768400000000  0.7541618400000000  0.6330419000000000   0.9300231600000000  0.2541618400000000  0.3669581000000000   0.5699768400000000  0.2458381600000000  0.6330419000000000   0.5673078700000000  0.5000000000000000  0.2904812400000000   0.6840896599999999  0.2432026900000000  0.1353289500000000   0.9300231600000000  0.7458381599999999  0.3669581000000000   0.9326921300000000  0.0000000000000000  0.7095187600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6840896599999999  0.7567973100000001  0.1353289500000000   0.8560735700000000  0.5000000000000000  0.1345840500000000   0.8159103400000001  0.7432026899999999  0.8646710500000000   0.8159103400000001  0.2567973100000000  0.8646710500000000   0.6439264300000000  0.0000000000000000  0.8654159500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0704533800000000  0.5000000000000000  0.2936237200000000   0.4295466200000000  0.0000000000000000  0.7063762800000000   0.1469003900000000  0.0000000000000000  0.8604836499999999   0.3530996100000000  0.5000000000000000  0.1395163500000000   0.5704533800000000  0.0000000000000000  0.2936237200000000   0.9295466200000000  0.5000000000000000  0.7063762800000000   0.6469003900000000  0.5000000000000000  0.8604836499999999   0.8530996100000000  0.0000000000000000  0.1395163500000000   0.1281137300000000  0.0000000000000000  0.0702134200000000   0.4005525500000000  0.2180399100000000  0.6059652900000000   0.0516830900000000  0.0000000000000000  0.7637233800000001   0.0334618800000000  0.5000000000000000  0.7486636700000000   0.3034993600000000  0.7182796900000000  0.1961579300000000   0.3839121700000000  0.0000000000000000  0.8985762300000000   0.4483169100000000  0.5000000000000000  0.2362766200000000   0.3718862700000000  0.5000000000000000  0.9297865800000000   0.1965006400000000  0.2182796900000000  0.8038420700000000   0.0994474500000000  0.7180399100000000  0.3940347100000000   0.1160878300000000  0.5000000000000000  0.1014237700000000   0.0994474500000000  0.2819600900000000  0.3940347100000000   0.4005525500000000  0.7819600900000000  0.6059652900000000   0.1965006400000000  0.7817203100000000  0.8038420700000000   0.3034993600000000  0.2817203100000000  0.1961579300000000   0.4665381200000000  0.0000000000000000  0.2513363300000000   0.6281137299999999  0.5000000000000000  0.0702134200000000   0.9005525500000000  0.7180399100000000  0.6059652900000000   0.5516830900000000  0.5000000000000000  0.7637233800000001   0.5334618800000002  0.0000000000000000  0.7486636700000000   0.8034993600000000  0.2182796900000000  0.1961579300000000   0.8839121700000000  0.5000000000000000  0.8985762300000000   0.9483169100000000  0.0000000000000000  0.2362766200000000   0.8718862700000000  0.0000000000000000  0.9297865800000000   0.6965006400000000  0.7182796900000000  0.8038420700000000   0.5994474500000000  0.2180399100000000  0.3940347100000000   0.6160878300000000  0.0000000000000000  0.1014237700000000   0.5994474500000000  0.7819600900000000  0.3940347100000000   0.9005525500000000  0.2819600900000000  0.6059652900000000   0.6965006400000000  0.2817203100000000  0.8038420700000000   0.8034993600000000  0.7817203100000000  0.1961579300000000   0.9665381199999999  0.5000000000000000  0.2513363300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     3     3 0.000 0.000 0.000