# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79db3a15-d108-4e28-83cb-813538a27ed4/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 Ti3(BiO3)4 / Pc (7) / materials id 723064](https://mdr.nims.go.jp/datasets/f999e8cb-7a39-4771-95b4-0bc42b2344b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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/POSCAR-unitcell Ti Bi O   1.0    16.6799174100000016    0.0000000000000000   -0.0201675500000000     0.0000000000000000    5.3944448700000001    0.0000000000000000    -0.8771211200000000    0.0000000000000000    5.3560043899999998 Ti Bi O   6   8  24Direct   0.9962061900000000  0.2465959400000000  0.9487450500000000   0.9962061900000000  0.7534040600000000  0.4487450500000000   0.7435571599999999  0.2457368200000000  0.8134490700000000   0.7435571599999999  0.7542631800000000  0.3134490700000000   0.2553524000000000  0.2495861300000000  0.0719967500000000   0.2553524000000000  0.7504138700000000  0.5719967500000001   0.8675530499999999  0.7458730200000000  0.9194051000000000   0.8675530499999999  0.2541269800000000  0.4194051000000000   0.5790565500000000  0.7284588100000000  0.7970492100000000   0.5790565500000000  0.2715411900000000  0.2970492100000000   0.1316913900000000  0.7467548900000001  0.0529085200000000   0.1316913900000000  0.2532451100000000  0.5529085200000000   0.4235909600000000  0.7698898400000000  0.2151247700000000   0.4235909600000000  0.2301101600000000  0.7151247700000001   0.9764609300000000  0.5332978900000001  0.6927520000000000   0.9764609300000000  0.4667021100000000  0.1927520000000000   0.4981599000000000  0.4943990700000000  0.9872222400000000   0.4981599000000000  0.5056009299999999  0.4872222400000000   0.8791980900000000  0.1748140900000000  0.8432720400000000   0.8791980900000000  0.8251859100000000  0.3432720400000000   0.6376815100000000  0.3122037500000000  0.7546596900000000   0.6376815100000000  0.6877962500000000  0.2546596900000000   0.7791567600000000  0.5319401100000001  0.5927771600000000   0.7791567600000000  0.4680598900000000  0.0927771600000000   0.7485371100000000  0.0537839200000000  0.4986538500000000   0.7485371100000000  0.9462160800000000  0.9986538500000000   0.0118212600000000  0.0435539600000000  0.6365018200000000   0.0118212600000000  0.9564460400000000  0.1365018200000000   0.5019001599999999  0.0055310100000000  0.4891716500000000   0.5019001599999999  0.9944689900000000  0.9891716500000000   0.1125195600000000  0.3162449000000000  0.9621987900000000   0.1125195600000000  0.6837550999999999  0.4621987900000000   0.3605276500000000  0.1928691500000000  0.1217547600000000   0.3605276500000000  0.8071308500000001  0.6217547600000000   0.2184151300000000  0.9799374400000000  0.8088969699999999   0.2184151300000000  0.0200625600000000  0.3088969700000000   0.2444142400000000  0.4605154000000000  0.7650605400000000   0.2444142400000000  0.5394846000000000  0.2650605400000000vasp-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     1     4     4 0.000 0.000 0.000