# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11feeade-7003-4194-a2fd-3d1fc3234edd/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 La3Bi3O11 / Pn-3 (201) / materials id 772194](https://mdr.nims.go.jp/datasets/0f79db68-c08b-4bb1-9799-673ccabf9bb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>  44</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 La Bi O   1.0    10.0153259699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0153259699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0153259699999992 La Bi O  12  12  44Direct   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.8722541300000000  0.8722541300000000  0.8722541300000000   0.8722541300000000  0.1277458700000000  0.1277458700000000   0.1277458700000000  0.8722541300000000  0.1277458700000000   0.1277458700000000  0.1277458700000000  0.8722541300000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.3722541300000000  0.3722541300000000  0.6277458700000000   0.3722541300000000  0.6277458700000000  0.3722541300000000   0.6277458700000000  0.3722541300000000  0.3722541300000000   0.6277458700000000  0.6277458700000000  0.6277458700000000   0.8328854700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8328854700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3328854700000000   0.0000000000000000  0.5000000000000000  0.6671145300000000   0.0000000000000000  0.1671145300000000  0.5000000000000000   0.1671145300000000  0.5000000000000000  0.0000000000000000   0.3328854700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.8328854700000000   0.5000000000000000  0.0000000000000000  0.1671145300000000   0.5000000000000000  0.3328854700000000  0.0000000000000000   0.5000000000000000  0.6671145300000000  0.0000000000000000   0.6671145300000000  0.0000000000000000  0.5000000000000000   0.7815027100000000  0.8106964400000000  0.4972178600000000   0.7815027100000000  0.1893035600000000  0.5027821400000000   0.8106964400000000  0.4972178600000000  0.7815027100000000   0.8106964400000000  0.5027821400000000  0.2184972900000000   0.8625517000000000  0.5000000000000000  0.5000000000000000   0.8972567300000001  0.8972567300000001  0.1027432700000000   0.8972567300000001  0.1027432700000000  0.8972567300000001   0.0027821400000000  0.7184972900000000  0.6893035599999999   0.0027821400000000  0.2815027100000000  0.3106964400000000   0.0000000000000000  0.6374483000000000  0.0000000000000000   0.0000000000000000  0.3625517000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3625517000000000   0.0000000000000000  0.0000000000000000  0.6374483000000000   0.9972178600000000  0.2815027100000000  0.6893035599999999   0.9972178600000000  0.7184972900000000  0.3106964400000000   0.1027432700000000  0.8972567300000001  0.8972567300000001   0.1027432700000000  0.1027432700000000  0.1027432700000000   0.1374483000000000  0.5000000000000000  0.5000000000000000   0.1893035600000000  0.5027821400000000  0.7815027100000000   0.1893035600000000  0.4972178600000000  0.2184972900000000   0.2184972900000000  0.8106964400000000  0.5027821400000000   0.2184972900000000  0.1893035600000000  0.4972178600000000   0.2815027100000000  0.3106964400000000  0.0027821400000000   0.2815027100000000  0.6893035599999999  0.9972178600000000   0.3106964400000000  0.0027821400000000  0.2815027100000000   0.3106964400000000  0.9972178600000000  0.7184972900000000   0.3625517000000000  0.0000000000000000  0.0000000000000000   0.3972567300000000  0.3972567300000000  0.3972567300000000   0.3972567300000000  0.6027432699999999  0.6027432699999999   0.5027821400000000  0.7815027100000000  0.1893035600000000   0.5027821400000000  0.2184972900000000  0.8106964400000000   0.5000000000000000  0.8625517000000000  0.5000000000000000   0.5000000000000000  0.1374483000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8625517000000000   0.5000000000000000  0.5000000000000000  0.1374483000000000   0.4972178600000000  0.7815027100000000  0.8106964400000000   0.4972178600000000  0.2184972900000000  0.1893035600000000   0.6027432699999999  0.3972567300000000  0.6027432699999999   0.6027432699999999  0.6027432699999999  0.3972567300000000   0.6374483000000000  0.0000000000000000  0.0000000000000000   0.6893035599999999  0.0027821400000000  0.7184972900000000   0.6893035599999999  0.9972178600000000  0.2815027100000000   0.7184972900000000  0.6893035599999999  0.0027821400000000   0.7184972900000000  0.3106964400000000  0.9972178600000000vasp-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     2     2     2 0.000 0.000 0.000