# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d5da329-6635-44a7-87c3-b8340d3b1ca3/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 RbBe4(BO3)3 / Pnma (62) / materials id 556393](https://mdr.nims.go.jp/datasets/e1ad1744-8ad9-4d2c-a61f-8582d1b86a88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 = 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 Be B O   1.0     8.5156927899999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2545894400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3692839000000001 Rb Be B O   4  16  12  36Direct   0.9387045800000000  0.7500000000000000  0.1777987400000000   0.0612954200000000  0.2500000000000000  0.8222012599999999   0.5612954200000000  0.2500000000000000  0.6777987400000001   0.4387045800000000  0.7500000000000000  0.3222012600000000   0.2772949900000000  0.8567401600000000  0.8579704800000000   0.4390659500000000  0.0567891800000000  0.0961205500000000   0.9390659500000000  0.0567891800000000  0.4038794500000000   0.0609340500000000  0.9432108200000000  0.5961205500000000   0.9390659500000000  0.4432108200000000  0.4038794500000000   0.5609340500000000  0.9432108200000000  0.9038794500000000   0.7772949900000000  0.8567401600000000  0.6420295200000000   0.7227050100000000  0.3567401600000000  0.1420295200000000   0.7772949900000000  0.6432598400000000  0.6420295200000000   0.4390659500000000  0.4432108200000000  0.0961205500000000   0.2227050100000000  0.3567401600000000  0.3579704800000000   0.0609340500000000  0.5567891800000000  0.5961205500000000   0.2227050100000000  0.1432598400000000  0.3579704800000000   0.5609340500000000  0.5567891800000000  0.9038794500000000   0.7227050100000000  0.1432598400000000  0.1420295200000000   0.2772949900000000  0.6432598400000000  0.8579704800000000   0.0477865000000000  0.7500000000000000  0.6926091300000000   0.9522135000000000  0.2500000000000000  0.3073908700000000   0.4522135000000000  0.2500000000000000  0.1926091300000000   0.1794839200000000  0.9635099300000000  0.2002425300000000   0.6794839200000000  0.9635099300000000  0.2997574700000000   0.1794839200000000  0.5364900699999999  0.2002425300000000   0.8205160800000000  0.4635099300000000  0.7997574700000000   0.6794839200000000  0.5364900699999999  0.2997574700000000   0.5477865000000000  0.7500000000000000  0.8073908700000000   0.8205160800000000  0.0364900700000000  0.7997574700000000   0.3205160800000000  0.0364900700000000  0.7002425299999999   0.3205160800000000  0.4635099300000000  0.7002425299999999   0.0290341500000000  0.1607924100000000  0.3453238800000000   0.0539177800000000  0.5373478500000000  0.3413404000000000   0.5539177800000000  0.9626521500000000  0.1586596000000000   0.4709658500000000  0.8392075900000000  0.8453238800000000   0.2348027900000000  0.5534523600000000  0.6899038100000000   0.2863735400000000  0.1192080900000000  0.5862607000000000   0.7348027900000000  0.5534523600000000  0.8100961900000000   0.4460822200000000  0.4626521500000000  0.8413404000000000   0.8007293600000001  0.2500000000000000  0.2321621900000000   0.3007293600000000  0.2500000000000000  0.2678378100000000   0.7136264600000000  0.6192080900000000  0.4137393000000000   0.2651972100000000  0.4465476400000000  0.1899038100000000   0.2863735400000000  0.3807919100000000  0.5862607000000000   0.9460822200000000  0.0373478500000000  0.6586596000000000   0.7651972100000000  0.4465476400000000  0.3100961900000000   0.4460822200000000  0.0373478500000000  0.8413404000000000   0.0290341500000000  0.3392075900000000  0.3453238800000000   0.2136264600000000  0.6192080900000000  0.0862607000000000   0.7651972100000000  0.0534523600000000  0.3100961900000000   0.9460822200000000  0.4626521500000000  0.6586596000000000   0.2348027900000000  0.9465476400000000  0.6899038100000000   0.2651972100000000  0.0534523600000000  0.1899038100000000   0.2136264600000000  0.8807919100000000  0.0862607000000000   0.1992706400000000  0.7500000000000000  0.7678378100000001   0.7136264600000000  0.8807919100000000  0.4137393000000000   0.7863735400000000  0.1192080900000000  0.9137393000000000   0.9709658500000000  0.8392075900000000  0.6546761200000000   0.0539177800000000  0.9626521500000000  0.3413404000000000   0.5290341500000000  0.1607924100000000  0.1546761200000000   0.5290341500000000  0.3392075900000000  0.1546761200000000   0.4709658500000000  0.6607924100000000  0.8453238800000000   0.7863735400000000  0.3807919100000000  0.9137393000000000   0.7348027900000000  0.9465476400000000  0.8100961900000000   0.9709658500000000  0.6607924100000000  0.6546761200000000   0.5539177800000000  0.5373478500000000  0.1586596000000000   0.6992706399999999  0.7500000000000000  0.7321621899999999vasp-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     1     3 0.000 0.000 0.000