# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f660bbc-6bbd-4f8c-9588-47144f23a195/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 Cs3YO3 / P2_1/c (14) / materials id 770815](https://mdr.nims.go.jp/datasets/b4018536-e7c5-47e9-98b2-eac39d958345)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Y O   1.0     8.0217658000000007    0.0000000000000000    0.0333645500000000     0.0000000000000000    7.5038591700000001    0.0000000000000000    -1.0705094100000001    0.0000000000000000   12.0842725200000007 Cs Y O  12   4  12Direct   0.1505204700000000  0.6546825500000000  0.0756983600000000   0.5597975900000001  0.3733796600000000  0.1597052500000000   0.1162914700000000  0.1773814800000000  0.1903915500000000   0.8837085300000000  0.6773814800000000  0.3096084500000000   0.4402024100000000  0.8733796600000000  0.3402947500000000   0.8494795300000000  0.1546825500000000  0.4243016400000000   0.1505204700000000  0.8453174500000000  0.5756983600000001   0.5597975900000001  0.1266203400000000  0.6597052500000000   0.1162914700000000  0.3226185200000000  0.6903915500000000   0.8837085300000000  0.8226185200000000  0.8096084500000000   0.4402024100000000  0.6266203400000000  0.8402947500000000   0.8494795300000000  0.3453174500000000  0.9243016400000000   0.6546456199999999  0.9073305400000000  0.0719878800000000   0.3453543800000000  0.4073305400000000  0.4280121200000000   0.6546456199999999  0.5926694600000000  0.5719878800000000   0.3453543800000000  0.0926694600000000  0.9280121200000000   0.7460113700000000  0.6456767700000000  0.0560274500000000   0.3861836300000000  0.9492420100000000  0.0845431200000000   0.7899840600000000  0.0435255500000000  0.2011242700000000   0.2100159400000000  0.5435255500000000  0.2988757300000000   0.6138163700000000  0.4492420100000000  0.4154568800000000   0.2539886300000000  0.1456767700000000  0.4439725500000000   0.7460113700000000  0.8543232300000000  0.5560274500000000   0.3861836300000000  0.5507579899999999  0.5845431200000000   0.7899840600000000  0.4564744500000000  0.7011242700000000   0.2100159400000000  0.9564744500000000  0.7988757300000000   0.6138163700000000  0.0507579900000000  0.9154568800000000   0.2539886300000000  0.3543232300000000  0.9439725500000000vasp-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     2 0.000 0.000 0.000