# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/584fee5f-e696-4dcb-98e7-6b53455f99ed/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 PrBiO4 / P2_1/c (14) / materials id 756241](https://mdr.nims.go.jp/datasets/99e83f08-8e87-49dc-803e-9e848796def3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 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>  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 Pr Bi O   1.0     7.8681521700000001    0.0000000000000000    0.0508152800000000     0.0000000000000000    5.6407418700000003    0.0000000000000000    -1.0836846600000001    0.0000000000000000    7.8631850700000001 Pr Bi O   4   4  16Direct   0.1371147900000000  0.7320753500000000  0.8927071700000000   0.1371147900000000  0.7679246500000000  0.3927071700000000   0.8628852100000000  0.2320753500000000  0.6072928300000000   0.8628852100000000  0.2679246500000000  0.1072928300000000   0.3391468000000000  0.2270662800000000  0.6846912800000000   0.3391468000000000  0.2729337200000000  0.1846912800000000   0.6608532000000000  0.7270662800000001  0.8153087200000000   0.6608532000000000  0.7729337199999999  0.3153087200000000   0.4223878600000000  0.9003419800000000  0.8156213200000000   0.3302110200000000  0.3904465600000000  0.9291439900000000   0.4223878600000000  0.5996580200000000  0.3156213200000000   0.1575947100000000  0.4931485200000000  0.6211139200000000   0.3302110200000000  0.1095534400000000  0.4291439900000000   0.1575947100000000  0.0068514800000000  0.1211139200000000   0.1147913300000000  0.0064975300000000  0.6643682500000000   0.8852086700000000  0.5064975300000000  0.8356317500000000   0.1147913300000000  0.4935024700000000  0.1643682500000000   0.8852086700000000  0.9935024700000000  0.3356317500000000   0.8424052900000000  0.9931485200000000  0.8788860800000000   0.6697889800000000  0.8904465600000000  0.5708560100000000   0.8424052900000000  0.5068514800000000  0.3788860800000000   0.5776121400000001  0.4003419800000000  0.6843786800000000   0.6697889800000000  0.6095534400000000  0.0708560100000000   0.5776121400000001  0.0996580200000000  0.1843786800000000vasp-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     3     3     3 0.000 0.000 0.000