# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26694831-5a01-4111-9b6a-7f3a2a9b422b/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 Li5BiO4 / P4_2/nmc (137) / materials id 768986](https://mdr.nims.go.jp/datasets/45d68532-ff7a-43e3-8122-6d3138fde9fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  32</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/POSCAR-unitcell Li Bi O   1.0    13.3791954400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3791954400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8100114300000003 Li Bi O  40   8  32Direct   0.2382425800000000  0.7617574200000000  0.0000000000000000   0.2617574200000000  0.7382425800000000  0.5000000000000000   0.2382425800000000  0.2382425800000000  0.0000000000000000   0.2617574200000000  0.2617574200000000  0.5000000000000000   0.3539613500000000  0.1098421300000000  0.5906724000000000   0.3539613500000000  0.8901578700000000  0.5906724000000000   0.3696655900000000  0.3696655900000000  0.0000000000000000   0.3696655900000000  0.6303344100000000  0.0000000000000000   0.3901578700000000  0.8539613500000001  0.0906724000000000   0.3901578700000000  0.1460386500000000  0.0906724000000000   0.5000000000000000  0.0000000000000000  0.1302243600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6302243599999999   0.6098421300000000  0.8539613500000001  0.0906724000000000   0.6098421300000000  0.1460386500000000  0.0906724000000000   0.6303344100000000  0.3696655900000000  0.0000000000000000   0.6303344100000000  0.6303344100000000  0.0000000000000000   0.6460386499999999  0.8901578700000000  0.5906724000000000   0.6460386499999999  0.1098421300000000  0.5906724000000000   0.7617574200000000  0.2382425800000000  0.0000000000000000   0.7382425800000000  0.2617574200000000  0.5000000000000000   0.7617574200000000  0.7617574200000000  0.0000000000000000   0.7382425800000000  0.7382425800000000  0.5000000000000000   0.8539613500000001  0.3901578700000000  0.9093276000000000   0.8539613500000001  0.6098421300000000  0.9093276000000000   0.8696655900000000  0.8696655900000000  0.5000000000000000   0.8696655900000000  0.1303344100000000  0.5000000000000000   0.8901578700000000  0.3539613500000000  0.4093276000000000   0.8901578700000000  0.6460386499999999  0.4093276000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8697756400000000   0.0000000000000000  0.5000000000000000  0.3697756400000000   0.1098421300000000  0.3539613500000000  0.4093276000000000   0.1098421300000000  0.6460386499999999  0.4093276000000000   0.1303344100000000  0.8696655900000000  0.5000000000000000   0.1303344100000000  0.1303344100000000  0.5000000000000000   0.1460386500000000  0.3901578700000000  0.9093276000000000   0.1460386500000000  0.6098421300000000  0.9093276000000000   0.2758962900000000  0.5000000000000000  0.4298993100000000   0.5000000000000000  0.2758962900000000  0.5701006900000001   0.5000000000000000  0.7241037100000001  0.5701006900000001   0.7241037100000001  0.5000000000000000  0.4298993100000000   0.7758962899999999  0.0000000000000000  0.0701006900000000   0.0000000000000000  0.7758962899999999  0.9298993100000000   0.0000000000000000  0.2241037100000000  0.9298993100000000   0.2241037100000000  0.0000000000000000  0.0701006900000000   0.2651175800000000  0.8597007000000000  0.2916800500000000   0.2651175800000000  0.1402993000000000  0.2916800500000000   0.3597007000000000  0.7651175800000000  0.7916800500000000   0.3597007000000000  0.2348824200000000  0.7916800500000000   0.3791355200000000  0.0000000000000000  0.8682319900000000   0.3807838400000000  0.5000000000000000  0.7911097900000000   0.5000000000000000  0.8791355199999999  0.3682319900000000   0.5000000000000000  0.3807838400000000  0.2088902100000000   0.5000000000000000  0.6192161600000000  0.2088902100000000   0.5000000000000000  0.1208644800000000  0.3682319900000000   0.6192161600000000  0.5000000000000000  0.7911097900000000   0.6208644800000001  0.0000000000000000  0.8682319900000000   0.6402993000000000  0.2348824200000000  0.7916800500000000   0.6402993000000000  0.7651175800000000  0.7916800500000000   0.7348824199999999  0.8597007000000000  0.2916800500000000   0.7348824199999999  0.1402993000000000  0.2916800500000000   0.7651175800000000  0.3597007000000000  0.2083199500000000   0.7651175800000000  0.6402993000000000  0.2083199500000000   0.8597007000000000  0.7348824199999999  0.7083199499999999   0.8597007000000000  0.2651175800000000  0.7083199499999999   0.8791355199999999  0.5000000000000000  0.6317680100000000   0.8807838400000000  0.0000000000000000  0.7088902100000001   0.0000000000000000  0.8807838400000000  0.2911097900000000   0.0000000000000000  0.1192161600000000  0.2911097900000000   0.0000000000000000  0.3791355200000000  0.1317680100000000   0.0000000000000000  0.6208644800000001  0.1317680100000000   0.1192161600000000  0.0000000000000000  0.7088902100000001   0.1208644800000000  0.5000000000000000  0.6317680100000000   0.1402993000000000  0.7348824199999999  0.7083199499999999   0.1402993000000000  0.2651175800000000  0.7083199499999999   0.2348824200000000  0.3597007000000000  0.2083199500000000   0.2348824200000000  0.6402993000000000  0.2083199500000000vasp-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     1     1     4 0.000 0.000 0.000