# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9731dc44-bb05-46bc-a8bd-bbd536a835dc/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 PrIn2Cl5 / Pnma (62) / materials id 650026](https://mdr.nims.go.jp/datasets/fa84c3cd-edf6-4313-867f-f9c58d0950e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</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 = 341.213600     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 Pr In Cl   1.0    12.5215854400000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7110190700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9455028399999996 Pr In Cl   4   8  20Direct   0.5063136699999999  0.2500000000000000  0.4219694100000000   0.0063136700000000  0.2500000000000000  0.0780305900000000   0.4936863300000000  0.7500000000000000  0.5780305900000000   0.9936863300000000  0.7500000000000000  0.9219694100000000   0.8283585000000000  0.5074190400000000  0.4447527700000000   0.1716415000000000  0.4925809600000000  0.5552472300000000   0.3283585000000000  0.9925809600000000  0.0552472300000000   0.1716415000000000  0.0074190400000000  0.5552472300000000   0.8283585000000000  0.9925809600000000  0.4447527700000000   0.6716415000000000  0.0074190400000000  0.9447527700000000   0.3283585000000000  0.5074190400000000  0.0552472300000000   0.6716415000000000  0.4925809600000000  0.9447527700000000   0.5047749499999998  0.2500000000000000  0.0712354200000000   0.4242552500000000  0.4548512700000000  0.6696703100000000   0.5757447500000000  0.5451487300000000  0.3303296900000000   0.9242552500000000  0.0451487300000000  0.8303296900000000   0.4242552500000000  0.0451487300000000  0.6696703100000000   0.2102804500000000  0.7500000000000000  0.8397216500000000   0.9242552500000000  0.4548512700000000  0.8303296900000000   0.5757447500000000  0.9548512700000000  0.3303296900000000   0.1888385300000000  0.2500000000000000  0.8831624800000000   0.0757447500000000  0.5451487300000000  0.1696703100000000   0.7102804500000000  0.7500000000000000  0.6602783500000000   0.8111614700000001  0.7500000000000000  0.1168375200000000   0.4952250500000000  0.7500000000000000  0.9287645800000000   0.6888385299999999  0.2500000000000000  0.6168375200000000   0.0757447500000000  0.9548512700000000  0.1696703100000000   0.9952250500000001  0.7500000000000000  0.5712354200000000   0.0047749500000000  0.2500000000000000  0.4287645800000000   0.2897195500000000  0.2500000000000000  0.3397216500000000   0.7897195500000000  0.2500000000000000  0.1602783500000000   0.3111614700000000  0.7500000000000000  0.3831624800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000