# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0270bf79-aaa5-4e18-b86b-a1798d5a1de4/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 MgAl6O10 / Cm (8) / materials id 532405](https://mdr.nims.go.jp/datasets/7b899a95-e0a4-4713-a92f-7b1499a77ef8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg O   1.0     9.7985537699999998    0.0000000000000000    0.0015954900000000     0.0000000000000000    5.6894754499999998    0.0000000000000000     3.3178779399999998    0.0000000000000000   22.9618191899999999 Al Mg O  48   8  80Direct   0.8207668800000000  0.5000000000000000  0.0313246800000000   0.8017557800000000  0.0000000000000000  0.0961116500000000   0.0466400100000000  0.7558657300000000  0.0957893700000000   0.9300815200000000  0.0000000000000000  0.2230165300000000   0.5466400100000000  0.7441342700000000  0.0957893700000000   0.6518135400000000  0.7512193200000000  0.2967346000000000   0.5873345900000000  0.0000000000000000  0.2018642600000000   0.6518135400000000  0.2487806800000000  0.2967346000000000   0.7665701300000000  0.5000000000000000  0.1750564500000000   0.2122015900000000  0.0000000000000000  0.3952542600000000   0.2533064100000000  0.2477006700000000  0.4970312600000000   0.6032344800000000  0.0000000000000000  0.7019474299999999   0.8725436700000000  0.0000000000000000  0.3705896400000000   0.8025131500000000  0.0000000000000000  0.5984316100000000   0.2533064100000000  0.7522993300000000  0.4970312600000000   0.0058587400000000  0.0000000000000000  0.4970643300000000   0.3488634800000000  0.7453860100000000  0.7019413500000000   0.1953413100000000  0.0000000000000000  0.9073282900000000   0.9463533900000000  0.2490958200000000  0.9072664400000000   0.3972471500000000  0.0000000000000000  0.8069456400000000   0.3488634800000000  0.2546139900000000  0.7019413500000000   0.4463533900000000  0.2509041800000000  0.9072664400000000   0.0734266300000000  0.0000000000000000  0.7793211100000000   0.1732757500000000  0.5000000000000000  0.9732671700000000   0.3207668800000000  0.0000000000000000  0.0313246800000000   0.3017557800000000  0.5000000000000000  0.0961116500000000   0.5466400100000000  0.2558657300000000  0.0957893700000000   0.4300815200000000  0.5000000000000000  0.2230165300000000   0.0466400100000000  0.2441342700000000  0.0957893700000000   0.1518135400000000  0.2512193200000000  0.2967346000000000   0.0873345900000000  0.5000000000000000  0.2018642600000000   0.1518135400000000  0.7487806800000000  0.2967346000000000   0.2665701300000000  0.0000000000000000  0.1750564500000000   0.7122015900000001  0.5000000000000000  0.3952542600000000   0.7533064100000000  0.7477006700000000  0.4970312600000000   0.1032344800000000  0.5000000000000000  0.7019474299999999   0.3725436700000000  0.5000000000000000  0.3705896400000000   0.3025131500000000  0.5000000000000000  0.5984316100000000   0.7533064100000000  0.2522993300000000  0.4970312600000000   0.5058587400000000  0.5000000000000000  0.4970643300000000   0.8488634800000000  0.2453860100000000  0.7019413500000000   0.6953413100000000  0.5000000000000000  0.9073282900000000   0.4463533900000000  0.7490958200000000  0.9072664400000000   0.8972471500000000  0.5000000000000000  0.8069456400000000   0.8488634800000000  0.7546139900000000  0.7019413500000000   0.9463533900000000  0.7509041800000000  0.9072664400000000   0.5734266299999999  0.5000000000000000  0.7793211100000000   0.6732757500000000  0.0000000000000000  0.9732671700000000   0.5351796000000000  0.0000000000000000  0.4156637400000000   0.1274472400000000  0.0000000000000000  0.6241140600000000   0.2216026200000000  0.5000000000000000  0.8346953400000000   0.4776234400000000  0.0000000000000000  0.5728267400000000   0.0351796000000000  0.5000000000000000  0.4156637400000000   0.6274472400000000  0.5000000000000000  0.6241140600000000   0.7216026200000000  0.0000000000000000  0.8346953400000000   0.9776234400000000  0.5000000000000000  0.5728267400000000   0.8967838500000000  0.7538650000000000  0.0555225100000000   0.9494020000000000  0.0000000000000000  0.1424062600000000   0.3967838500000000  0.7461350000000000  0.0555225100000000   0.6430023300000001  0.5000000000000000  0.0555386500000000   0.5176243600000000  0.7470690099999999  0.2429999700000000   0.4571010300000000  0.0000000000000000  0.1465374300000000   0.6454540799999999  0.0000000000000000  0.0520045000000000   0.6923733200000000  0.7705289800000000  0.1448407500000000   0.5666335300000001  0.0000000000000000  0.3343091700000000   0.5176243600000000  0.2529309900000000  0.2429999700000000   0.7460462600000000  0.0000000000000000  0.2446065900000000   0.6923733200000000  0.2294710200000000  0.1448407500000000   0.6095438100000000  0.2749176300000000  0.4529888900000000   0.5594802200000000  0.5000000000000000  0.3477228500000000   0.7392891800000000  0.5000000000000000  0.2512328200000000   0.6095438100000000  0.7250823700000000  0.4529888900000000   0.2847675900000000  0.7513235900000000  0.3514428800000000   0.1569706500000000  0.0000000000000000  0.5420797800000000   0.3388899700000000  0.0000000000000000  0.4520979200000000   0.7847675900000000  0.7486764100000001  0.3514428800000000   0.2079872600000000  0.2763045200000000  0.6553222700000000   0.6724761500000001  0.0000000000000000  0.5473092899999998   0.8527050700000001  0.0000000000000000  0.4525919600000000   0.3939976200000000  0.2793025800000000  0.5475401100000000   0.7517834000000000  0.0000000000000000  0.7468665000000000   0.7079872600000000  0.2236954800000000  0.6553222700000000   0.3939976200000000  0.7206974200000000  0.5475401100000000   0.4326267500000000  0.5000000000000000  0.6554471800000000   0.3074780200000000  0.7822580600000000  0.8559410000000001   0.2586007200000000  0.0000000000000000  0.7519405600000000   0.4466832300000000  0.0000000000000000  0.6627183000000000   0.3479620000000000  0.0000000000000000  0.9513446300000000   0.4952210900000000  0.7637578400000000  0.7520621600000000   0.3074780200000000  0.2177419400000000  0.8559410000000001   0.5261450200000000  0.0000000000000000  0.8560743700000000   0.4952210900000000  0.2362421600000000  0.7520621600000000   0.3501390400000000  0.5000000000000000  0.9435345700000000   0.0466219700000000  0.0000000000000000  0.8564893300000000   0.6005249200000000  0.2500213800000000  0.9437423400000000   0.1005249200000000  0.2499786200000000  0.9437423400000000   0.3967838500000000  0.2538650000000000  0.0555225100000000   0.4494020000000000  0.5000000000000000  0.1424062600000000   0.8967838500000000  0.2461350000000000  0.0555225100000000   0.1430023300000000  0.0000000000000000  0.0555386500000000   0.0176243600000000  0.2470690100000000  0.2429999700000000   0.9571010300000000  0.5000000000000000  0.1465374300000000   0.1454540800000000  0.5000000000000000  0.0520045000000000   0.1923733200000000  0.2705289800000000  0.1448407500000000   0.0666335300000000  0.5000000000000000  0.3343091700000000   0.0176243600000000  0.7529309900000000  0.2429999700000000   0.2460462600000000  0.5000000000000000  0.2446065900000000   0.1923733200000000  0.7294710200000001  0.1448407500000000   0.1095438100000000  0.7749176300000000  0.4529888900000000   0.0594802200000000  0.0000000000000000  0.3477228500000000   0.2392891800000000  0.0000000000000000  0.2512328200000000   0.1095438100000000  0.2250823700000000  0.4529888900000000   0.7847675900000000  0.2513235900000000  0.3514428800000000   0.6569706500000000  0.5000000000000000  0.5420797800000000   0.8388899700000000  0.5000000000000000  0.4520979200000000   0.2847675900000000  0.2486764100000000  0.3514428800000000   0.7079872600000000  0.7763045200000001  0.6553222700000000   0.1724761500000000  0.5000000000000000  0.5473092899999998   0.3527050700000000  0.5000000000000000  0.4525919600000000   0.8939976200000000  0.7793025800000000  0.5475401100000000   0.2517834000000000  0.5000000000000000  0.7468665000000000   0.2079872600000000  0.7236954799999999  0.6553222700000000   0.8939976200000000  0.2206974200000000  0.5475401100000000   0.9326267500000001  0.0000000000000000  0.6554471800000000   0.8074780200000000  0.2822580600000000  0.8559410000000001   0.7586007200000000  0.5000000000000000  0.7519405600000000   0.9466832300000000  0.5000000000000000  0.6627183000000000   0.8479620000000000  0.5000000000000000  0.9513446300000000   0.9952210900000000  0.2637578400000000  0.7520621600000000   0.8074780200000000  0.7177419400000000  0.8559410000000001   0.0261450200000000  0.5000000000000000  0.8560743700000000   0.9952210900000000  0.7362421600000000  0.7520621600000000   0.8501390400000000  0.0000000000000000  0.9435345700000000   0.5466219700000000  0.5000000000000000  0.8564893300000000   0.1005249200000000  0.7500213800000000  0.9437423400000000   0.6005249200000000  0.7499786200000000  0.9437423400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     1 0.000 0.000 0.000