# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa165465-3b07-4a73-8e4c-fcbb1b94a023/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 Y2SiO5 / P2_1/c (14) / materials id 554420](https://mdr.nims.go.jp/datasets/83b9c3f8-d3a0-48c4-a242-b471ae86eef3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>  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 Y Si O   1.0     9.0240984100000006    0.0000000000000000    0.0437957000000000     0.0000000000000000    6.8339718600000001    0.0000000000000000    -1.8471443299999999    0.0000000000000000    6.4025182200000001 Y Si O   8   4  20Direct   0.8741865600000001  0.3607590300000000  0.0575208100000000   0.1258134400000000  0.6392409700000000  0.9424791900000000   0.1258134400000000  0.8607590300000000  0.4424791900000000   0.8741865600000001  0.1392409700000000  0.5575208100000000   0.4724015100000000  0.8747554600000000  0.2677229700000000   0.5275984899999999  0.3747554600000000  0.2322770300000000   0.4724015100000000  0.6252445400000000  0.7677229700000000   0.5275984899999999  0.1252445400000000  0.7322770300000000   0.7994408100000000  0.5893608400000000  0.5260639600000000   0.2005591900000000  0.0893608400000000  0.9739360400000000   0.2005591900000000  0.4106391600000000  0.4739360400000000   0.7994408100000000  0.9106391600000000  0.0260639600000000   0.6134201900000000  0.1184506600000000  0.4388166600000000   0.6135606400000000  0.8645778300000000  0.9910672500000000   0.7911508600000000  0.4272175700000000  0.3369783100000000   0.1046579200000000  0.2854029400000000  0.9825119000000000   0.3865798100000000  0.8815493400000000  0.5611833399999999   0.1238653100000000  0.9488675800000000  0.7740842400000000   0.3865798100000000  0.6184506599999999  0.0611833400000000   0.2088491400000000  0.5727824300000000  0.6630216900000000   0.8953420800000000  0.7854029400000000  0.5174881000000000   0.8953420800000000  0.7145970600000000  0.0174881000000000   0.8761346900000000  0.4488675800000000  0.7259157600000000   0.7911508600000000  0.0727824300000000  0.8369783100000000   0.6134201900000000  0.3815493400000000  0.9388166600000000   0.8761346900000000  0.0511324200000000  0.2259157600000000   0.2088491400000000  0.9272175700000000  0.1630216900000000   0.6135606400000000  0.6354221700000000  0.4910672500000000   0.3864393600000000  0.3645778300000000  0.5089327500000000   0.1046579200000000  0.2145970600000000  0.4825119000000000   0.3864393600000000  0.1354221700000000  0.0089327500000000   0.1238653100000000  0.5511324200000001  0.2740842400000000vasp-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     3 0.000 0.000 0.000