# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31157cd1-9a19-48d2-b965-1ced847fd590/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 NaYTiO4 / Pbcm (57) / materials id 18005](https://mdr.nims.go.jp/datasets/65cc20c3-d92a-428e-b809-e8d23b9f3c18)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>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 O Na Ti Y   1.0    12.3132041999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3741786700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2346772899999996 O Na Ti Y  16   4   4   4Direct   0.4020947500000000  0.0486877100000000  0.2500000000000000   0.5979052499999999  0.9513122899999999  0.7500000000000000   0.5979052499999999  0.5486877100000001  0.2500000000000000   0.4020947500000000  0.4513122900000000  0.7500000000000000   0.0643572000000000  0.9295153200000000  0.2500000000000000   0.9356428000000000  0.0704846800000000  0.7500000000000000   0.9356428000000000  0.4295153200000000  0.2500000000000000   0.0643572000000000  0.5704846800000001  0.7500000000000000   0.7582679000000000  0.2500000000000000  0.5000000000000000   0.2417321000000000  0.7500000000000000  0.0000000000000000   0.2417321000000000  0.7500000000000000  0.5000000000000000   0.7582679000000000  0.2500000000000000  0.0000000000000000   0.2086186700000000  0.2500000000000000  0.0000000000000000   0.7913813300000000  0.7500000000000000  0.5000000000000000   0.7913813300000000  0.7500000000000000  0.0000000000000000   0.2086186700000000  0.2500000000000000  0.5000000000000000   0.5868382100000000  0.4968218200000000  0.7500000000000000   0.4131617900000000  0.9968218200000000  0.7500000000000000   0.4131617900000000  0.5031781799999999  0.2500000000000000   0.5868382100000000  0.0031781800000000  0.2500000000000000   0.7389723500000001  0.5090927100000000  0.2500000000000000   0.7389723500000001  0.9909072900000000  0.7500000000000000   0.2610276500000000  0.0090927100000000  0.2500000000000000   0.2610276500000000  0.4909072900000000  0.7500000000000000   0.8942399200000000  0.4743719700000000  0.7500000000000000   0.1057600800000000  0.9743719700000000  0.7500000000000000   0.8942399200000000  0.0256280300000000  0.2500000000000000   0.1057600800000000  0.5256280300000000  0.2500000000000000vasp-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     4     4 0.000 0.000 0.000