# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8197225-b57e-4b3a-93fa-5a731f525c02/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 Rb8AlAu3O4 / P2_12_12_1 (19) / materials id 559984](https://mdr.nims.go.jp/datasets/b2282e6d-1693-4f43-ba1b-b3685cdde654)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  32</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 = 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 Rb Al Au O   1.0    10.4513267200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9068512299999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1722405899999995 Rb Al Au O  32   4  12  16Direct   0.8989316500000000  0.9580348500000000  0.4905246700000000   0.8515658900000000  0.3110308300000000  0.9399068300000000   0.5245749600000000  0.4542014700000000  0.0178213900000000   0.1010683500000000  0.4580348500000000  0.0094753300000000   0.3515658900000000  0.1889691700000000  0.0600931700000000   0.6598389099999999  0.4716789500000000  0.7368562599999999   0.3894639000000000  0.2320503600000000  0.3499354700000000   0.7325556700000000  0.2525431200000000  0.1841781900000000   0.2325556700000000  0.2474568800000000  0.8158218100000000   0.8894639000000000  0.2679496400000000  0.6500645300000000   0.8401610900000001  0.5283210500000000  0.2368562600000000   0.9879964300000000  0.2487521500000000  0.3629894600000000   0.7674443300000000  0.7474568800000000  0.6841781900000000   0.8158483400000001  0.9603048500000000  0.2320331900000000   0.2674443300000000  0.7525431200000000  0.3158218100000000   0.0120035700000000  0.7487521500000001  0.1370105400000000   0.1484341100000000  0.8110308300000000  0.5600931700000000   0.9754250400000000  0.5457985300000000  0.5178213899999999   0.4879964300000000  0.2512478500000000  0.6370105400000000   0.0245749600000000  0.0457985300000000  0.9821786100000000   0.3401610900000000  0.9716789500000000  0.7631437400000000   0.3158483400000000  0.5396951500000000  0.7679668100000000   0.6841516599999999  0.0396951500000000  0.7320331900000000   0.3989316500000000  0.5419651500000000  0.5094753300000000   0.5120035700000001  0.7512478499999999  0.8629894600000000   0.1841516600000000  0.4603048500000000  0.2679668100000000   0.6105361000000000  0.7320503600000000  0.1500645300000000   0.6010683500000000  0.0419651500000000  0.9905246700000000   0.1598389100000000  0.0283210500000000  0.2631437400000000   0.6484341100000000  0.6889691700000000  0.4399068300000000   0.1105361000000000  0.7679496400000000  0.8499354700000000   0.4754250400000000  0.9542014700000000  0.4821786100000000   0.0576419200000000  0.2455713100000000  0.1369785700000000   0.4423580800000000  0.7544286900000000  0.6369785700000000   0.9423580800000000  0.7455713100000000  0.3630214300000000   0.5576419200000000  0.2544286900000000  0.8630214300000000   0.6875515700000000  0.3844206800000000  0.4438860100000000   0.3046002300000000  0.6662535199999999  0.0484505700000000   0.6953997700000000  0.1662535200000000  0.4515494300000000   0.0310417200000000  0.0314702500000000  0.7105962100000001   0.3124484300000000  0.8844206800000000  0.0561139900000000   0.9689582799999999  0.5314702499999999  0.7894037899999999   0.5310417200000002  0.4685297500000000  0.2894037900000000   0.1875515700000000  0.1155793200000000  0.5561139900000001   0.8124484300000000  0.6155793199999999  0.9438860099999999   0.8046002300000000  0.8337464800000001  0.9515494300000000   0.1953997700000000  0.3337464800000000  0.5484505700000000   0.4689582800000000  0.9685297500000000  0.2105962100000000   0.8064493400000000  0.7436538699999999  0.2784759800000000   0.8935758000000000  0.7453165600000000  0.4944804000000000   0.4695988700000000  0.1379718300000000  0.8351722900000000   0.1935506600000000  0.2436538700000000  0.2215240200000000   0.0304011300000000  0.8620281700000000  0.3351722900000000   0.3064493400000000  0.7563461300000001  0.7215240199999999   0.0423157800000000  0.6347268200000000  0.3341466700000000   0.1064242000000000  0.2453165600000000  0.0055196000000000   0.5304011300000000  0.6379718300000000  0.6648277100000000   0.9576842200000000  0.1347268200000000  0.1658533300000000   0.3935758000000000  0.7546834400000000  0.5055196000000000   0.6064242000000000  0.2546834400000000  0.9944804000000000   0.6935506600000000  0.2563461300000000  0.7784759800000001   0.5423157800000000  0.8652731800000000  0.6658533300000000   0.4576842200000000  0.3652731800000000  0.8341466700000000   0.9695988700000000  0.3620281700000000  0.1648277100000000vasp-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     2     2     1 0.000 0.000 0.000