# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ed409d2-bc7c-402f-baf0-fb64c881820d/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 Mg4Al9Cu(SiO4)9 / P2 (3) / materials id 695202](https://mdr.nims.go.jp/datasets/8690ed0e-4156-4f4a-b780-abadaca365e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  18</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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 Mg Al Cu Si O   1.0     9.7515251999999997    0.0000000000000000    0.0163841100000000     0.0000000000000000    9.4430766899999998    0.0000000000000000    -4.8300216300000001    0.0000000000000000    8.5037345299999991 Mg Al Cu Si O   4   9   1   9  36Direct   0.3400664000000000  0.2496279000000000  0.6772764200000000   0.3417733100000000  0.7479931300000000  0.6795851700000000   0.6599336000000000  0.2496279000000000  0.3227235800000000   0.6582266900000000  0.7479931300000000  0.3204148300000000   0.2574389200000000  0.4983711300000000  0.8916666600000001   0.5000000000000000  0.7465385200000000  0.0000000000000000   0.6478551299999999  0.9982648400000000  0.8990904600000000   0.5000000000000000  0.2527531200000000  0.5000000000000000   0.5000000000000000  0.7430317600000000  0.5000000000000000   0.0000000000000000  0.2467806000000000  0.5000000000000000   0.0000000000000000  0.7500498900000000  0.5000000000000000   0.3521448700000000  0.9982648400000000  0.1009095400000000   0.7425610800000000  0.4983711300000000  0.1083333400000000   0.0000000000000000  0.0006467100000000  0.0000000000000000   0.0948707700000000  0.9986801199999999  0.7281838899999999   0.6276377799999999  0.4978608700000000  0.7326565400000000   0.1159485000000000  0.4966803400000000  0.3875478700000000   0.7248226600000001  0.9995162900000000  0.6066377900000000   0.2751773400000000  0.9995162900000000  0.3933622100000000   0.8840515000000000  0.4966803400000000  0.6124521300000000   0.3723622200000000  0.4978608700000000  0.2673434600000000   0.9051292300000000  0.9986801199999999  0.2718161100000000   0.5000000000000000  0.2494293400000000  0.0000000000000000   0.1628644200000000  0.9986258800000000  0.9199110500000000   0.0599128100000000  0.4880315900000000  0.7542023600000000   0.3468905900000000  0.6432939600000001  0.8588010100000000   0.3538944000000000  0.3446458400000000  0.8713073099999999   0.5340164800000000  0.1508525400000000  0.8820670100000000   0.5248259000000000  0.8554456000000000  0.8674244100000000   0.1398025400000000  0.1406695500000000  0.6610348800000000   0.1378309800000000  0.8573394500000000  0.6594700099999999   0.7101379700000000  0.4970029000000000  0.9180975100000000   0.7188210700000000  0.0072205100000000  0.7673166900000000   0.1478000400000000  0.3553184200000000  0.4997378900000000   0.1433279900000000  0.6420188300000000  0.4918699300000000   0.5157661000000000  0.3567723100000000  0.6555312900000000   0.5162451000000000  0.6383095900000000  0.6546790100000000   0.3586023700000000  0.1385397400000000  0.5035321800000000   0.3537967000000000  0.8557151100000000  0.4947374800000000   0.7527866000000000  0.4957116500000000  0.6679439600000000   0.0946498700000000  0.0015770100000000  0.3550904300000000   0.9053501300000000  0.0015770100000000  0.6449095700000000   0.2472134000000000  0.4957116500000000  0.3320560400000000   0.6413976299999999  0.1385397400000000  0.4964678200000000   0.6462033000000000  0.8557151100000000  0.5052625200000000   0.4842339000000000  0.3567723100000000  0.3444687100000000   0.4837549000000000  0.6383095900000000  0.3453209900000000   0.8521999600000000  0.3553184200000000  0.5002621100000000   0.8566720100000000  0.6420188300000000  0.5081300700000000   0.2811789300000000  0.0072205100000000  0.2326833100000000   0.2898620300000000  0.4970029000000000  0.0819024900000000   0.8621690200000001  0.8573394500000000  0.3405299900000000   0.8601974600000000  0.1406695500000000  0.3389651200000000   0.4659835200000000  0.1508525400000000  0.1179329900000000   0.4751741000000000  0.8554456000000000  0.1325755900000000   0.6461056000000001  0.3446458400000000  0.1286926900000000   0.6531094100000000  0.6432939600000001  0.1411989900000000   0.9400871900000000  0.4880315900000000  0.2457976400000000   0.8371355800000000  0.9986258800000000  0.0800889500000000vasp-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     2     2 0.000 0.000 0.000