# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec89c67f-3c89-4a46-a7b1-9f5975688c7b/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 TiBi2O5 / Cmc2_1 (36) / materials id 752676](https://mdr.nims.go.jp/datasets/6ec24c86-42f5-441b-a63d-3253edf9c9df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  80</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    15.7129881400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5676176899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4793936600000004 Ti Bi O   4   8  20Direct   0.0000000000000000  0.8112514600000000  0.2657200800000000   0.0000000000000000  0.1887485400000000  0.7657200800000000   0.5000000000000000  0.3112514600000000  0.2657200800000000   0.5000000000000000  0.6887485400000000  0.7657200800000000   0.8303843900000000  0.2858762100000000  0.2393361500000000   0.8303843900000000  0.7141237899999999  0.7393361500000000   0.6696156100000000  0.7858762100000000  0.2393361500000000   0.6696156100000000  0.2141237900000000  0.7393361500000000   0.3303843900000000  0.7858762100000000  0.2393361500000000   0.3303843900000000  0.2141237900000000  0.7393361500000000   0.1696156100000000  0.2858762100000000  0.2393361500000000   0.1696156100000000  0.7141237899999999  0.7393361500000000   0.9043556600000000  0.6540658600000000  0.3425123600000000   0.9043556600000000  0.3459341400000000  0.8425123600000000   0.7478721900000000  0.4877362500000000  0.5109331800000000   0.7478721900000000  0.5122637500000000  0.0109331800000000   0.7521278100000000  0.0122637500000000  0.0109331800000000   0.7521278100000000  0.9877362500000000  0.5109331800000000   0.5956443400000000  0.1540658600000000  0.3425123600000000   0.5956443400000000  0.8459341400000000  0.8425123600000000   0.0000000000000000  0.0955969300000000  0.4399664900000000   0.0000000000000000  0.9044030700000000  0.9399664900000000   0.4043556600000000  0.1540658600000000  0.3425123600000000   0.4043556600000000  0.8459341400000000  0.8425123600000000   0.2478721900000000  0.9877362500000000  0.5109331800000000   0.2478721900000000  0.0122637500000000  0.0109331800000000   0.2521278100000000  0.5122637500000000  0.0109331800000000   0.2521278100000000  0.4877362500000000  0.5109331800000000   0.0956443400000000  0.6540658600000000  0.3425123600000000   0.0956443400000000  0.3459341400000000  0.8425123600000000   0.5000000000000000  0.5955969300000000  0.4399664900000000   0.5000000000000000  0.4044030700000000  0.9399664900000000vasp-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