# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/399a594d-ff80-4f30-9065-189177a9b47f/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 Y(BiO2)3 / R-3 (148) / materials id 754107](https://mdr.nims.go.jp/datasets/c9bc2998-7932-471d-ac09-0fa23d26a069)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  18</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  36</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 Bi O   1.0    10.0511739500000008    0.0000000600000000    0.0000000000000000    -5.0255870199999997    8.7045719500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3197810000000008 Y Bi O   6  18  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.7365038400000000  0.9586107800000000  0.7074700899999999   0.2221069400000000  0.2634961600000000  0.7074700899999999   0.9586107800000000  0.2221069400000000  0.2925299100000000   0.0413892200000000  0.7778930600000000  0.7074700899999999   0.7778930600000000  0.7365038400000000  0.2925299100000000   0.2634961600000000  0.0413892200000000  0.2925299100000000   0.4031705100000000  0.2919441100000000  0.0408034200000000   0.8887735999999999  0.5968294900000000  0.0408034200000000   0.6252774400000001  0.5554402700000001  0.6258632500000000   0.7080558900000000  0.1112264000000000  0.0408034200000000   0.4445597300000000  0.0698371700000000  0.6258632500000000   0.9301628300000000  0.3747225600000000  0.6258632500000000   0.0698371700000000  0.6252774400000001  0.3741367500000000   0.5554402700000001  0.9301628300000000  0.3741367500000000   0.2919441100000000  0.8887735999999999  0.9591965800000000   0.3747225600000000  0.4445597300000000  0.3741367500000000   0.1112264000000000  0.4031705100000000  0.9591965800000000   0.5968294900000000  0.7080558900000000  0.9591965800000000   0.8726451500000000  0.3649687800000000  0.4364157900000000   0.5076763700000000  0.8726451500000000  0.5635842099999999   0.9722276300000000  0.1551210000000000  0.6284177799999999   0.3649687800000000  0.4923236300000000  0.5635842099999999   0.8448789999999999  0.8171066100000000  0.6284177799999999   0.8171066100000000  0.9722276300000000  0.3715822200000000   0.1828933900000000  0.0277723700000000  0.6284177799999999   0.1551210000000000  0.1828933900000000  0.3715822200000000   0.6350312200000000  0.5076763700000000  0.4364157900000000   0.0277723700000000  0.8448789999999999  0.3715822200000000   0.4923236300000000  0.1273548500000000  0.4364157900000000   0.1273548500000000  0.6350312200000000  0.5635842099999999   0.5393118200000000  0.6983021100000000  0.7697491300000000   0.1743430400000000  0.2059784800000000  0.8969175400000000   0.6388942900000000  0.4884543400000000  0.9617511100000000   0.0316354500000000  0.8256569600000000  0.8969175400000000   0.5115456600000000  0.1504399500000000  0.9617511100000000   0.4837732800000000  0.3055609600000000  0.7049155600000000   0.8495600500000000  0.3611057100000000  0.9617511100000000   0.8217876700000000  0.5162267199999999  0.7049155600000000   0.3016978900000000  0.8410097100000000  0.7697491300000000   0.6944390400000000  0.1782123300000000  0.7049155600000000   0.1589902900000000  0.4606881800000000  0.7697491300000000   0.7940215200000000  0.9683645500000000  0.8969175400000000   0.2059784800000000  0.0316354500000000  0.1030824600000000   0.8410097100000000  0.5393118200000000  0.2302508700000000   0.3055609600000000  0.8217876700000000  0.2950844400000000   0.6983021100000000  0.1589902900000000  0.2302508700000000   0.1782123300000000  0.4837732800000000  0.2950844400000000   0.1504399500000000  0.6388942900000000  0.0382488900000000   0.5162267199999999  0.6944390400000000  0.2950844400000000   0.4884543400000000  0.8495600500000000  0.0382488900000000   0.9683645500000000  0.1743430400000000  0.1030824600000000   0.3611057100000000  0.5115456600000000  0.0382488900000000   0.8256569600000000  0.7940215200000000  0.1030824600000000   0.4606881800000000  0.3016978900000000  0.2302508700000000vasp-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     2     2 0.000 0.000 0.000