# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17c8e6d6-2aaf-4956-879f-ff29487af93f/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 P3Pb5O12F / P6_3/m (176) / materials id 21554](https://mdr.nims.go.jp/datasets/047743d4-e5b7-482b-b3e7-e39c1004e91e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 O F P Pb   1.0     9.8597220700000001    0.0000000100000000    0.0000000000000000    -4.9298610299999996    8.5387697899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3662970100000003 O F P Pb  24   2   6  10Direct   0.6635992600000000  0.5172098899999999  0.7500000000000000   0.4650176500000000  0.8794603000000000  0.7500000000000000   0.3484442400000000  0.2610476600000000  0.0802120600000000   0.0873965800000000  0.3484442400000000  0.5802120600000000   0.2610476600000000  0.9126034199999999  0.5802120600000000   0.7389523400000000  0.0873965800000000  0.0802120600000000   0.9126034199999999  0.6515557599999999  0.0802120600000000   0.6515557599999999  0.7389523400000000  0.5802120600000000   0.6515557599999999  0.7389523400000000  0.9197879400000000   0.9126034199999999  0.6515557599999999  0.4197879400000000   0.7389523400000000  0.0873965800000000  0.4197879400000000   0.2610476600000000  0.9126034199999999  0.9197879400000000   0.1205397000000000  0.5855573500000000  0.7500000000000000   0.3484442400000000  0.2610476600000000  0.4197879400000000   0.4144426500000000  0.5349823500000002  0.7500000000000000   0.8794603000000000  0.4144426500000000  0.2500000000000000   0.3364007400000000  0.4827901100000000  0.2500000000000000   0.8536106500000000  0.3364007400000000  0.7500000000000000   0.4827901100000000  0.1463893500000000  0.7500000000000000   0.5172098899999999  0.8536106500000000  0.2500000000000000   0.1463893500000000  0.6635992600000000  0.2500000000000000   0.0873965800000000  0.3484442400000000  0.9197879400000000   0.5855573500000000  0.4650176500000000  0.2500000000000000   0.5349823500000002  0.1205397000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6304177500000000  0.0325056300000000  0.2500000000000000   0.9674943700000000  0.5979121199999999  0.2500000000000000   0.5979121199999999  0.6304177500000000  0.7500000000000000   0.3695822500000000  0.9674943700000000  0.7500000000000000   0.0325056300000000  0.4020878800000000  0.7500000000000000   0.4020878800000000  0.3695822500000000  0.2500000000000000   0.2478670500000000  0.9990133700000000  0.2500000000000000   0.7511463200000000  0.7521329500000000  0.2500000000000000   0.9990133700000000  0.7511463200000000  0.7500000000000000   0.2488536800000000  0.2478670500000000  0.7500000000000000   0.7521329500000000  0.0009866300000000  0.7500000000000000   0.0009866300000000  0.2488536800000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5025637800000000   0.3333333300000000  0.6666666700000000  0.0025637800000000   0.3333333300000000  0.6666666700000000  0.4974362200000000   0.6666666700000000  0.3333333300000000  0.9974362200000000vasp-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     3 0.000 0.000 0.000