# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45e62f8b-0007-4a07-b202-c1d72d801c0f/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 Li8Bi2PdO10 / C2/m (12) / materials id 560555](https://mdr.nims.go.jp/datasets/44bdf5b1-5db9-4971-8d87-f00ce5da7ec1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   6</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  60</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 Pd O   1.0     9.6415518900000006    0.0000000000000000    0.0328262600000000     0.0000000000000000    4.2368710299999996    0.0000000000000000    -2.9789736900000001    0.0000000000000000   10.6252469499999993 Li Bi Pd O  16   4   2  20Direct   0.8786085700000000  0.5000000000000000  0.5381102200000000   0.7487112300000001  0.0000000000000000  0.0924765500000000   0.9178997799999999  0.0000000000000000  0.3854776100000000   0.0821002200000000  0.0000000000000000  0.6145223900000000   0.2512887700000000  0.0000000000000000  0.9075234500000000   0.1213914300000000  0.5000000000000000  0.4618897800000000   0.9536073600000000  0.5000000000000000  0.1951795100000000   0.0463926400000000  0.5000000000000000  0.8048204900000000   0.3786085700000000  0.0000000000000000  0.5381102200000000   0.2487112300000000  0.5000000000000000  0.0924765500000000   0.4178997800000000  0.5000000000000000  0.3854776100000000   0.5821002200000001  0.5000000000000000  0.6145223900000000   0.7512887699999999  0.5000000000000000  0.9075234500000000   0.6213914300000001  0.0000000000000000  0.4618897800000000   0.4536073600000000  0.0000000000000000  0.1951795100000000   0.5463926400000000  0.0000000000000000  0.8048204900000000   0.3151257600000000  0.5000000000000000  0.7192126599999999   0.6848742400000001  0.5000000000000000  0.2807873400000000   0.8151257600000000  0.0000000000000000  0.7192126599999999   0.1848742400000000  0.0000000000000000  0.2807873400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0370108600000000  0.0000000000000000  0.8315557600000000   0.3245743300000000  0.0000000000000000  0.7419654900000000   0.6754256700000000  0.0000000000000000  0.2580345100000000   0.0953181300000000  0.5000000000000000  0.6409902599999999   0.9046818700000000  0.5000000000000000  0.3590097400000000   0.2892421400000000  0.5000000000000000  0.9107278100000000   0.9629891400000000  0.0000000000000000  0.1684442400000000   0.8690052000000000  0.0000000000000000  0.5509522099999999   0.1309948000000000  0.0000000000000000  0.4490477900000000   0.7107578600000000  0.5000000000000000  0.0892721900000000   0.5370108600000000  0.5000000000000000  0.8315557600000000   0.8245743300000000  0.5000000000000000  0.7419654900000000   0.1754256700000000  0.5000000000000000  0.2580345100000000   0.5953181300000000  0.0000000000000000  0.6409902599999999   0.4046818700000000  0.0000000000000000  0.3590097400000000   0.7892421400000000  0.0000000000000000  0.9107278100000000   0.4629891400000000  0.5000000000000000  0.1684442400000000   0.3690052000000000  0.5000000000000000  0.5509522099999999   0.6309948000000001  0.5000000000000000  0.4490477900000000   0.2107578600000000  0.0000000000000000  0.0892721900000000vasp-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     2     5     2 0.000 0.000 0.000