# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02c89ba2-a621-46ee-8ab4-cc55e340863a/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 Ti4Bi2O11 / C2/c (15) / materials id 559154](https://mdr.nims.go.jp/datasets/5981c35a-d510-426c-b3d9-0dd2cda1f45f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  88</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    14.6968687300000003    0.0000000000000000   -0.0603557900000000     0.0000000000000000    3.7707154200000002    0.0000000000000000    -0.8536009300000000    0.0000000000000000   14.8745132899999994 Ti Bi O  16   8  44Direct   0.3523759800000000  0.2492021800000000  0.4835512600000000   0.0536509800000000  0.7500486200000001  0.6410673099999999   0.0536509800000000  0.2499513800000000  0.1410673100000000   0.1476240200000000  0.2507978200000000  0.5164487400000000   0.4463490200000000  0.7499513799999999  0.3589326900000000   0.1476240200000000  0.7492021799999999  0.0164487400000000   0.3523759800000000  0.7507978200000001  0.9835512600000000   0.4463490200000000  0.2500486200000000  0.8589326900000001   0.8523759800000000  0.7492021799999999  0.4835512600000000   0.5536509800000000  0.2500486200000000  0.6410673099999999   0.5536509800000000  0.7499513799999999  0.1410673100000000   0.6476240200000001  0.7507978200000001  0.5164487400000000   0.9463490200000000  0.2499513800000000  0.3589326900000000   0.6476240200000001  0.2492021800000000  0.0164487400000000   0.8523759800000000  0.2507978200000000  0.9835512600000000   0.9463490200000000  0.7500486200000001  0.8589326900000001   0.3210501300000000  0.2565786900000000  0.1798689500000000   0.1789498700000000  0.7565786900000000  0.3201310500000000   0.3210501300000000  0.7434213100000000  0.6798689500000000   0.1789498700000000  0.2434213100000000  0.8201310500000000   0.8210501299999999  0.7565786900000000  0.1798689500000000   0.6789498700000001  0.2565786900000000  0.3201310500000000   0.8210501299999999  0.2434213100000000  0.6798689500000000   0.6789498700000001  0.7434213100000000  0.8201310500000000   0.2289902900000000  0.2486539100000000  0.4154030600000000   0.2710097100000000  0.2513460900000000  0.5845969400000000   0.0814495300000000  0.2502005000000000  0.6309767399999999   0.1402850900000000  0.7503532600000000  0.5351666500000001   0.4477563400000000  0.7499361300000000  0.0728301900000000   0.3165183800000000  0.2488758000000000  0.7746407100000000   0.0000000000000000  0.7525719200000001  0.7500000000000000   0.1834816200000000  0.7488758000000000  0.7253592900000000   0.3597149100000000  0.2503532600000000  0.9648333500000000   0.4477563400000000  0.2500638700000000  0.5728301900000000   0.4185504700000000  0.2497995000000000  0.3690232600000000   0.3165183800000000  0.7511242000000000  0.2746407100000000   0.4185504700000000  0.7502005000000000  0.8690232600000000   0.2289902900000000  0.7513460900000000  0.9154030600000000   0.1834816200000000  0.2511242000000000  0.2253592900000000   0.0522436600000000  0.7500638700000000  0.9271698100000000   0.0522436600000000  0.2499361300000000  0.4271698100000000   0.2710097100000000  0.7486539100000000  0.0845969400000000   0.0000000000000000  0.2474280800000000  0.2500000000000000   0.0814495300000000  0.7497995000000000  0.1309767400000000   0.1402850900000000  0.2496467400000000  0.0351666500000000   0.3597149100000000  0.7496467400000000  0.4648333500000000   0.7289902900000000  0.7486539100000000  0.4154030600000000   0.7710097100000000  0.7513460900000000  0.5845969400000000   0.5814495300000000  0.7502005000000000  0.6309767399999999   0.6402850900000000  0.2503532600000000  0.5351666500000001   0.9477563400000000  0.2499361300000000  0.0728301900000000   0.8165183800000000  0.7488758000000000  0.7746407100000000   0.5000000000000000  0.2525719200000000  0.7500000000000000   0.6834816200000000  0.2488758000000000  0.7253592900000000   0.8597149100000000  0.7503532600000000  0.9648333500000000   0.9477563400000000  0.7500638700000000  0.5728301900000000   0.9185504700000000  0.7497995000000000  0.3690232600000000   0.8165183800000000  0.2511242000000000  0.2746407100000000   0.9185504700000000  0.2502005000000000  0.8690232600000000   0.7289902900000000  0.2513460900000000  0.9154030600000000   0.6834816200000000  0.7511242000000000  0.2253592900000000   0.5522436600000000  0.2500638700000000  0.9271698100000000   0.5522436600000000  0.7499361300000000  0.4271698100000000   0.7710097100000000  0.2486539100000000  0.0845969400000000   0.5000000000000000  0.7474280799999999  0.2500000000000000   0.5814495300000000  0.2497995000000000  0.1309767400000000   0.6402850900000000  0.7496467400000000  0.0351666500000000   0.8597149100000000  0.2496467400000000  0.4648333500000000vasp-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     5     1 0.000 0.000 0.000