# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f3c2a1c-877c-4cff-8c28-1c9fbc4b9431/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 Rb3Y2(BO3)3 / Pna2_1 (33) / materials id 556206](https://mdr.nims.go.jp/datasets/3154aa8c-2652-4bf7-8d49-a1bebd631328)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y B O   1.0     8.7104052000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5711078500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1952182600000008 Rb Y B O  12   8  12  36Direct   0.8513821900000000  0.3585238600000000  0.7428950100000000   0.7072984099999999  0.0345728000000000  0.5748470999999999   0.2927015900000000  0.9654272000000000  0.0748471000000000   0.5940213400000001  0.6954973799999999  0.5938013300000000   0.6486178100000000  0.8585238600000000  0.2428950100000000   0.3513821900000000  0.1414761400000000  0.7428950100000000   0.7927015900000001  0.5345728000000001  0.0748471000000000   0.4059786600000000  0.3045026200000000  0.0938013300000000   0.2072984100000000  0.4654272000000000  0.5748470999999999   0.1486178100000000  0.6414761400000000  0.2428950100000000   0.0940213400000000  0.8045026200000001  0.5938013300000000   0.9059786600000000  0.1954973800000000  0.0938013300000000   0.5123754400000000  0.5077768600000000  0.3303928500000000   0.1422071000000000  0.6131263300000001  0.8979660100000000   0.4876245600000000  0.4922231400000000  0.8303928500000000   0.9876245600000000  0.0077768600000000  0.8303928500000000   0.8577929000000000  0.3868736700000000  0.3979660100000000   0.3577929000000000  0.1131263300000000  0.3979660100000000   0.6422071000000000  0.8868736699999999  0.8979660100000000   0.0123754400000000  0.9922231400000000  0.3303928500000000   0.6349983500000000  0.1753068700000000  0.9067327300000000   0.8650016500000000  0.6753068700000000  0.4067327300000000   0.6711552700000001  0.1968160100000000  0.2889926900000000   0.3650016500000000  0.8246931300000000  0.4067327300000000   0.8288447300000000  0.6968160100000000  0.7889926899999999   0.1711552700000000  0.3031839900000000  0.2889926900000000   0.5360981400000000  0.3479935200000000  0.5642115400000001   0.9639018600000000  0.8479935199999999  0.0642115400000000   0.4639018600000000  0.6520064800000001  0.0642115400000000   0.3288447300000000  0.8031839900000000  0.7889926899999999   0.0360981400000000  0.1520064800000000  0.5642115400000001   0.1349983500000000  0.3246931300000000  0.9067327300000000   0.9766642600000000  0.9060407800000000  0.1677029500000000   0.0400749900000000  0.3784424800000000  0.2747556200000000   0.8774867000000000  0.9176706700000000  0.9854362300000000   0.3774867000000000  0.5823293300000000  0.9854362300000000   0.8065123600000000  0.1414161100000000  0.3340249800000000   0.7518761500000000  0.6099969800000000  0.3419927200000000   0.4605530600000000  0.2266323600000000  0.5373195500000000   0.1148817000000000  0.1809981100000000  0.9077544399999999   0.1225133000000000  0.0823293300000000  0.4854362300000000   0.3065123600000000  0.3585838900000000  0.3340249800000000   0.4766642600000000  0.5939592200000000  0.1677029500000000   0.4570893800000000  0.9130507800000001  0.4671639000000000   0.1766747400000000  0.1612140600000000  0.2602403500000000   0.3851183000000000  0.6809981100000000  0.4077544400000000   0.9605530600000000  0.2733676400000000  0.5373195500000000   0.9570893800000000  0.5869492199999999  0.4671639000000000   0.8233252600000001  0.8387859400000000  0.7602403500000000   0.0429106200000000  0.4130507800000000  0.9671639000000000   0.6766747399999999  0.3387859400000000  0.2602403500000000   0.7481238500000000  0.1099969800000000  0.8419927200000000   0.5429106200000000  0.0869492200000000  0.9671639000000000   0.0233357400000000  0.0939592200000000  0.6677029500000000   0.5400749899999999  0.1215575200000000  0.2747556200000000   0.6225133000000000  0.4176706700000000  0.4854362300000000   0.8851183000000000  0.8190018900000000  0.4077544400000000   0.1934876400000000  0.8585838900000000  0.8340249800000000   0.3233252600000000  0.6612140600000000  0.7602403500000000   0.6934876400000001  0.6414161100000000  0.8340249800000000   0.2518761500000000  0.8900030200000000  0.3419927200000000   0.4599250100000000  0.8784424800000000  0.7747556200000000   0.5394469399999999  0.7733676400000000  0.0373195500000000   0.5233357400000000  0.4060407800000000  0.6677029500000000   0.6148817000000000  0.3190018900000000  0.9077544399999999   0.2481238500000000  0.3900030200000000  0.8419927200000000   0.9599250100000000  0.6215575200000000  0.7747556200000000   0.0394469400000000  0.7266323600000000  0.0373195500000000vasp-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     2 0.000 0.000 0.000