# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1adb4c3e-8fed-42ab-83ce-bf8afd10124d/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 LiYSiO4 / P2_1/c (14) / materials id 558941](https://mdr.nims.go.jp/datasets/5c4d13dc-9f17-4c29-8ae3-f44bb87c250b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>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>  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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Y Si O   1.0     5.3922595500000003    0.0000000000000000    0.0045420200000000     0.0000000000000000    6.1634662599999999    0.0000000000000000    -4.3264721499999998    0.0000000000000000    9.8896585100000003 Li Y Si O   4   4   4  16Direct   0.0809851400000000  0.8660827900000000  0.4309559400000000   0.9190148600000000  0.3660827900000000  0.0690440600000000   0.9190148600000000  0.1339172100000000  0.5690440600000000   0.0809851400000000  0.6339172100000000  0.9309559400000000   0.5533099400000000  0.8824030700000000  0.8477087700000000   0.4466900600000000  0.1175969300000000  0.1522912300000000   0.4466900600000000  0.3824030700000000  0.6522912300000000   0.5533099400000000  0.6175969299999999  0.3477087700000000   0.0948259200000000  0.3492402700000000  0.3588330600000000   0.9051740800000000  0.6507597300000000  0.6411669400000000   0.9051740800000000  0.8492402700000000  0.1411669400000000   0.0948259200000000  0.1507597300000000  0.8588330600000000   0.7663798500000000  0.1393564300000000  0.7752822100000000   0.7663798500000000  0.3606435700000000  0.2752822100000000   0.8144822200000000  0.8370653100000001  0.5237210400000001   0.2408290200000000  0.1608034000000000  0.7509904700000000   0.2336201500000000  0.8606435700000000  0.2247177900000000   0.7720654499999999  0.4268644300000000  0.5542761500000000   0.2408290200000000  0.3391966000000000  0.2509904700000000   0.2279345500000000  0.5731355700000000  0.4457238500000000   0.2279345500000000  0.9268644300000000  0.9457238500000000   0.1855177800000000  0.3370653100000000  0.9762789600000000   0.7591709799999999  0.8391966000000000  0.2490095300000000   0.7720654499999999  0.0731355700000000  0.0542761500000000   0.8144822200000000  0.6629346899999999  0.0237210400000000   0.7591709799999999  0.6608034000000000  0.7490095299999999   0.2336201500000000  0.6393564300000000  0.7247177899999999   0.1855177800000000  0.1629346900000000  0.4762789600000000vasp-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     4     3     2 0.000 0.000 0.000