# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e98f281-82f5-4989-845f-63d91483730e/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 BiBPbO4 / P2_1/c (14) / materials id 556601](https://mdr.nims.go.jp/datasets/e66118c1-3759-489c-aedc-b4e81ae2ad02)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</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 Bi B Pb O   1.0     7.6025275800000003    0.0000000000000000    0.0021678200000000     0.0000000000000000    7.3855961499999996    0.0000000000000000    -7.1884985600000002    0.0000000000000000    7.6084263999999999 Bi B Pb O   4   4   4  16Direct   0.1817260400000000  0.9998315700000000  0.3412480500000000   0.1817260400000000  0.5001684300000000  0.8412480500000000   0.8182739600000000  0.0001684300000000  0.6587519500000000   0.8182739600000000  0.4998315700000000  0.1587519500000000   0.0001846100000000  0.7508751300000001  0.0103751200000000   0.9998153900000000  0.2491248700000000  0.9896248800000000   0.0001846100000000  0.7491248699999999  0.5103751200000000   0.9998153900000000  0.2508751300000000  0.4896248800000000   0.5003707300000000  0.1024771900000000  0.8158917999999999   0.5003707300000000  0.3975228100000000  0.3158918000000000   0.4996292700000000  0.6024771900000000  0.6841082000000001   0.4996292700000000  0.8975228100000000  0.1841082000000000   0.4996234700000000  0.1003454700000000  0.3931221900000000   0.2104446800000000  0.2092879000000000  0.5282463500000000   0.5003765300000000  0.6003454699999999  0.1068778100000000   0.2104446800000000  0.2907121000000000  0.0282463500000000   0.7899414900000000  0.2909633000000000  0.3172640000000000   0.0018635900000000  0.7477717600000000  0.3798955900000000   0.9981364100000000  0.2477717600000000  0.1201044100000000   0.5003765300000000  0.8996545300000000  0.6068778100000001   0.7895553200000001  0.7092879000000001  0.9717536500000000   0.7895553200000001  0.7907121000000000  0.4717536500000000   0.0018635900000000  0.7522282400000000  0.8798955900000001   0.2100585100000000  0.7909633000000000  0.1827360000000000   0.2100585100000000  0.7090367000000000  0.6827360000000000   0.9981364100000000  0.2522282400000000  0.6201044099999999   0.7899414900000000  0.2090367000000000  0.8172640000000000   0.4996234700000000  0.3996545300000000  0.8931221900000000vasp-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     3 0.000 0.000 0.000