# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee7439cc-f1e8-4b4d-9608-48d04d4e50d2/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 K2Al2Sb3 / P2_1/c (14) / materials id 17886](https://mdr.nims.go.jp/datasets/853eba0a-a292-485b-a36d-bc092637e6a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 312.390000     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 Al K Sb   1.0    14.7756173999999998    0.0000000000000000    0.0079849200000000     0.0000000000000000    7.1703758700000000    0.0000000000000000    -0.1491311800000000    0.0000000000000000   16.6687611300000000 Al K Sb  16  16  24Direct   0.1864134700000000  0.7128208300000001  0.8284704700000000   0.8135865300000000  0.2128208300000000  0.6715295299999999   0.8135865300000000  0.2871791700000000  0.1715295300000000   0.1864134700000000  0.7871791700000000  0.3284704700000000   0.5952325100000000  0.2094960100000000  0.7304688800000000   0.4047674900000000  0.7094960100000001  0.7695311200000000   0.4047674900000000  0.7905039899999999  0.2695311200000000   0.5952325100000000  0.2905039900000000  0.2304688800000000   0.3168828400000000  0.2309140100000000  0.8225052800000000   0.6831171600000000  0.7309140100000000  0.6774947200000000   0.6831171600000000  0.7690859900000000  0.1774947200000000   0.3168828400000000  0.2690859900000000  0.3225052800000000   0.0953787500000000  0.2343355100000000  0.7614206100000001   0.9046212500000000  0.7343355100000000  0.7385793899999999   0.9046212500000000  0.7656644900000000  0.2385793900000000   0.0953787500000000  0.2656644900000000  0.2614206100000000   0.6411439299999999  0.0270198400000000  0.9916143600000000   0.3588560700000000  0.5270198400000000  0.5083856400000000   0.3588560700000000  0.9729801600000000  0.0083856400000000   0.6411439299999999  0.4729801600000000  0.4916143600000000   0.1504675700000000  0.4555346900000000  0.0189971500000000   0.8495324300000000  0.9555346900000000  0.4810028500000000   0.8495324300000000  0.5444653100000000  0.9810028500000000   0.1504675700000000  0.0444653100000000  0.5189971500000000   0.4265071300000000  0.4692081700000000  0.1099468500000000   0.5734928699999999  0.9692081700000000  0.3900531500000000   0.5734928699999999  0.5307918300000001  0.8900531500000000   0.4265071300000000  0.0307918300000000  0.6099468500000000   0.9427393600000000  0.0474848400000000  0.8963513400000001   0.0572606400000000  0.5474848400000000  0.6036486599999999   0.0572606400000000  0.9525151600000000  0.1036486600000000   0.9427393600000000  0.4525151600000000  0.3963513400000000   0.4741060100000000  0.0338487500000000  0.8257834800000000   0.5258939899999999  0.5338487500000000  0.6742165200000000   0.5258939899999999  0.9661512500000000  0.1742165200000000   0.4741060100000000  0.4661512500000000  0.3257834800000000   0.3355793700000000  0.5505795300000000  0.9029962600000000   0.6644206300000000  0.0505795300000000  0.5970037400000000   0.6644206300000000  0.4494204700000000  0.0970037400000000   0.3355793700000000  0.9494204700000000  0.4029962600000000   0.1712653500000000  0.0561767600000000  0.8890091900000000   0.8287346500000000  0.5561767600000000  0.6109908100000000   0.8287346500000000  0.9438232400000000  0.1109908100000000   0.1712653500000000  0.4438232400000000  0.3890091900000000   0.2486873900000000  0.1766300900000000  0.1759379300000000   0.7513126100000000  0.6766300900000000  0.3240620700000000   0.7513126100000000  0.8233699100000000  0.8240620700000000   0.2486873900000000  0.3233699100000000  0.6759379300000000   0.0232230900000000  0.5373672900000002  0.8342119800000000   0.9767769100000000  0.0373672900000000  0.6657880199999999   0.9767769100000000  0.4626327100000000  0.1657880200000000   0.0232230900000000  0.9626327100000001  0.3342119800000000   0.2516171200000000  0.7726681600000000  0.1790713800000000   0.7483828800000000  0.2726681600000000  0.3209286200000000   0.7483828800000000  0.2273318400000000  0.8209286200000000   0.2516171200000000  0.7273318400000000  0.6790713800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     1     3     1 0.000 0.000 0.000