# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68dbdbef-81fa-4a9a-8a8d-bb9ed0dd2b91/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 Al2Pb3F12 / P2_1/c (14) / materials id 14941](https://mdr.nims.go.jp/datasets/3aeb9513-458b-4d59-a0ce-e140a1ab15c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</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 F Al Pb   1.0     9.4297154800000005    0.0000000000000000   -0.0241969900000000     0.0000000000000000    9.5621355599999998    0.0000000000000000    -9.2763960900000004    0.0000000000000000   10.0913204899999993 F Al Pb  48   8  12Direct   0.7749943000000000  0.0376476100000000  0.3431318900000000   0.2250057000000000  0.5376476100000001  0.1568681100000000   0.2250057000000000  0.9623523899999999  0.6568681100000000   0.7749943000000000  0.4623523900000000  0.8431318900000000   0.4456873000000000  0.6344115200000000  0.9402322400000001   0.5543127000000000  0.1344115200000000  0.5597677599999999   0.5543127000000000  0.3655884800000000  0.0597677600000000   0.4456873000000000  0.8655884800000000  0.4402322400000000   0.1572281200000000  0.2334940800000000  0.4492873800000000   0.8427718800000000  0.7334940800000000  0.0507126200000000   0.8427718800000000  0.7665059200000000  0.5507126200000000   0.1572281200000000  0.2665059200000000  0.9492873800000000   0.4313465800000000  0.4171032700000000  0.5589680600000000   0.5686534200000000  0.9171032700000000  0.9410319400000000   0.5686534200000000  0.5828967300000000  0.4410319400000000   0.4313465800000000  0.0828967300000000  0.0589680600000000   0.3626541600000000  0.4867077200000000  0.7057391800000000   0.5635937000000000  0.7297595299999999  0.8007643500000000   0.4364063000000000  0.2702404700000000  0.1992356500000000   0.5635937000000000  0.7702404700000001  0.3007643500000000   0.8361809600000000  0.9138201100000000  0.7149117100000000   0.1638190400000000  0.4138201100000000  0.7850882900000000   0.1638190400000000  0.0861798900000000  0.2850882900000000   0.8361809600000000  0.5861798899999999  0.2149117100000000   0.1955474700000000  0.9013389900000000  0.8342627200000000   0.8044525300000001  0.4013389900000000  0.6657372800000000   0.8044525300000001  0.0986610100000000  0.1657372800000000   0.1955474700000000  0.5986610100000000  0.3342627200000000   0.7370091500000000  0.2850771600000000  0.4673552300000000   0.2629908500000000  0.7850771599999999  0.0326447700000000   0.2629908500000000  0.7149228400000001  0.5326447700000000   0.7370091500000000  0.2149228400000000  0.9673552300000000   0.9860946300000000  0.1729760200000000  0.6940630100000000   0.0139053700000000  0.6729760200000000  0.8059369900000000   0.0139053700000000  0.8270239800000000  0.3059369900000000   0.9860946300000000  0.3270239800000000  0.1940630100000000   0.0957195700000000  0.2969640500000000  0.5919307500000000   0.9042804300000000  0.7969640500000000  0.9080692500000000   0.9042804300000000  0.7030359500000001  0.4080692500000000   0.0957195700000000  0.2030359500000000  0.0919307500000000   0.0833101800000000  0.4817950300000000  0.4471224100000000   0.9166898200000000  0.9817950300000000  0.0528775900000000   0.9166898200000000  0.5182049700000000  0.5528775900000000   0.0833101800000000  0.0182049700000000  0.9471224100000000   0.3626541600000000  0.0132922800000000  0.2057391800000000   0.6373458400000001  0.5132922799999999  0.2942608200000000   0.6373458400000001  0.9867077200000000  0.7942608200000000   0.4364063000000000  0.2297595300000000  0.6992356500000000   0.7306500800000000  0.6387996300000001  0.4203734100000000   0.2693499200000000  0.1387996300000000  0.0796265900000000   0.2693499200000000  0.3612003700000000  0.5796265899999999   0.7306500800000000  0.8612003699999999  0.9203734100000001   0.9472953500000000  0.3487534600000000  0.6298257700000001   0.0527046500000000  0.8487534600000000  0.8701742299999999   0.0527046500000000  0.6512465400000000  0.3701742300000000   0.9472953500000000  0.1512465400000000  0.1298257700000000   0.2904166800000000  0.9967943700000000  0.4986722000000000   0.7095833200000000  0.4967943700000000  0.0013278000000000   0.7095833200000000  0.0032056300000000  0.5013278000000000   0.2904166800000000  0.5032056300000001  0.9986722000000000   0.2310578600000000  0.7843613000000000  0.2111394400000000   0.7689421400000001  0.2843613000000000  0.2888605600000000   0.7689421400000001  0.2156387000000000  0.7888605600000000   0.2310578600000000  0.7156387000000000  0.7111394400000000   0.6552171000000000  0.8860185000000000  0.1723909700000000   0.3447829000000000  0.3860185000000000  0.3276090300000000   0.3447829000000000  0.1139815000000000  0.8276090300000000   0.6552171000000000  0.6139815000000000  0.6723909699999999vasp-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     2     2 0.000 0.000 0.000