# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c4893a1-bb84-4b2c-80e3-6959601b315a/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 LiYO2 / P2_1/c (14) / materials id 7020](https://mdr.nims.go.jp/datasets/92daa8be-d3e8-4acf-b60c-23420a56e5ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 O Y   1.0     6.1384207100000001    0.0000000000000000    0.0221761400000000     0.0000000000000000    6.0982897300000003    0.0000000000000000    -3.0687435000000001    0.0000000000000000    5.4224207399999997 Li O Y   4   8   4Direct   0.7078358100000000  0.6555332300000001  0.9344450700000000   0.2921641900000000  0.1555332300000000  0.5655549300000000   0.2921641900000000  0.3444667700000000  0.0655549300000000   0.7078358100000000  0.8444667700000000  0.4344450700000000   0.5462947200000000  0.3915602300000000  0.7361963499999999   0.0121707500000000  0.1728913400000000  0.8467731500000000   0.4537052800000000  0.8915602300000000  0.7638036500000001   0.4537052800000000  0.6084397699999999  0.2638036500000000   0.9878292500000000  0.8271086599999999  0.1532268500000000   0.9878292500000000  0.6728913400000001  0.6532268500000000   0.0121707500000000  0.3271086600000000  0.3467731500000000   0.5462947200000000  0.1084397700000000  0.2361963500000000   0.7668283800000000  0.1308736800000000  0.0222150100000000   0.7668283800000000  0.3691263200000000  0.5222150100000000   0.2331716200000000  0.8691263200000000  0.9777849900000000   0.2331716200000000  0.6308736800000000  0.4777849900000000vasp-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     4 0.000 0.000 0.000