# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7fb79da-2746-47fe-a686-669c828e010a/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 P3Pb5ClO12 / P6_3/m (176) / materials id 504748](https://mdr.nims.go.jp/datasets/081060bf-c58a-4110-83e0-677269cd8d40)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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>  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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Pb P O Cl   1.0     9.9813550299999996    0.0000000000000000    0.0000000000000000    -4.9906775300000001    8.6441070199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2662997200000001 Pb P O Cl  10   6  24   2Direct   0.3333333300000000  0.6666666700000000  0.0041021100000000   0.6666666700000000  0.3333333300000000  0.5041021100000000   0.6666666700000000  0.3333333300000000  0.9958978900000000   0.3333333300000000  0.6666666700000000  0.4958978900000000   0.2535008300000000  0.0078044700000000  0.2500000000000000   0.2456963700000000  0.2535008300000000  0.7500000000000000   0.0078044700000000  0.7543036300000000  0.7500000000000000   0.9921955300000000  0.2456963700000000  0.2500000000000000   0.7543036300000000  0.7464991700000000  0.2500000000000000   0.7464991700000000  0.9921955300000000  0.7500000000000000   0.4088547000000000  0.3763364200000000  0.2500000000000000   0.0325182800000000  0.4088547000000000  0.7500000000000000   0.3763364200000000  0.9674817200000000  0.7500000000000000   0.6236635800000000  0.0325182800000000  0.2500000000000000   0.9674817200000000  0.5911453000000000  0.2500000000000000   0.5911453000000000  0.6236635800000000  0.7500000000000000   0.3393227400000000  0.4840935300000000  0.2500000000000000   0.8552292200000000  0.3393227400000000  0.7500000000000000   0.4840935300000000  0.1447707800000000  0.7500000000000000   0.5159064700000000  0.8552292200000000  0.2500000000000000   0.1447707800000000  0.6606772599999999  0.2500000000000000   0.6606772599999999  0.5159064700000000  0.7500000000000000   0.5905076600000000  0.4735429900000000  0.2500000000000000   0.1169646800000000  0.5905076600000000  0.7500000000000000   0.4735429900000000  0.8830353200000000  0.7500000000000000   0.5264570100000000  0.1169646800000000  0.2500000000000000   0.8830353200000000  0.4094923400000000  0.2500000000000000   0.4094923400000000  0.5264570100000000  0.7500000000000000   0.3600269500000000  0.2696971100000000  0.0777442500000000   0.0903298200000000  0.3600269500000000  0.5777442500000001   0.2696971100000000  0.9096701800000000  0.5777442500000001   0.7303028899999999  0.0903298200000000  0.0777442500000000   0.9096701800000000  0.6399730500000000  0.0777442500000000   0.6399730500000000  0.7303028899999999  0.5777442500000001   0.6399730500000000  0.7303028899999999  0.9222557500000000   0.9096701800000000  0.6399730500000000  0.4222557500000000   0.7303028899999999  0.0903298200000000  0.4222557500000000   0.2696971100000000  0.9096701800000000  0.9222557500000000   0.0903298200000000  0.3600269500000000  0.9222557500000000   0.3600269500000000  0.2696971100000000  0.4222557500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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