# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92e1ce15-70f8-4f9f-a392-93e5f0a19e6a/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 CaBiO3 / P2_1/c (14) / materials id 755893](https://mdr.nims.go.jp/datasets/d45d81c9-abe4-42da-832c-646ec3d12893)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca Bi O   1.0     5.7429728200000003    0.0000000000000000    0.0160321800000000     0.0000000000000000    6.0113306800000004    0.0000000000000000    -5.7156086000000004    0.0000000000000000    8.2898961500000006 Ca Bi O   4   4  12Direct   0.2718323500000000  0.0570173700000000  0.2553047800000000   0.7281676500000001  0.5570173700000001  0.2446952200000000   0.2718323500000000  0.4429826300000000  0.7553047800000000   0.7281676500000001  0.9429826300000000  0.7446952200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8983712800000000  0.5712340499999999  0.7629198200000000   0.2565161500000000  0.7941337200000000  0.0797982500000000   0.6340245900000000  0.8186362300000000  0.4367090900000000   0.3659754100000000  0.3186362300000000  0.0632909100000000   0.7434838500000001  0.2941337200000000  0.4202017500000000   0.1016287200000000  0.0712340500000000  0.7370801800000000   0.8983712800000000  0.9287659500000001  0.2629198200000000   0.2565161500000000  0.7058662800000000  0.5797982500000001   0.6340245900000000  0.6813637699999999  0.9367090900000000   0.3659754100000000  0.1813637700000000  0.5632909100000000   0.7434838500000001  0.2058662800000000  0.9202017500000000   0.1016287200000000  0.4287659500000000  0.2370801800000000vasp-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     4     3     2 0.000 0.000 0.000