# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc6f2716-f66f-41b2-9882-f5599adf8f18/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 RbB3O5 / P2_12_12_1 (19) / materials id 29756](https://mdr.nims.go.jp/datasets/e36e9e26-2aff-44ab-8056-39dbd6127b60)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 O B   1.0     6.3022825899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4963396099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7407733899999993 Rb O B   4  20  12Direct   0.1357788100000000  0.3422473600000000  0.6038933900000000   0.6357788100000000  0.1577526400000000  0.3961066100000000   0.8642211900000000  0.8422473600000000  0.8961066100000000   0.3642211900000000  0.6577526400000000  0.1038933900000000   0.6261521700000000  0.3358298000000000  0.7006192000000000   0.1261521700000000  0.1641702000000000  0.2993808000000000   0.3738478300000000  0.8358298000000000  0.7993808000000000   0.8738478300000000  0.6641702000000000  0.2006192000000000   0.7104593900000000  0.5084287599999999  0.9148718500000000   0.2104593900000000  0.9915712400000000  0.0851281500000000   0.2895406100000000  0.0084287600000000  0.5851281500000001   0.7895406100000000  0.4915712400000000  0.4148718500000000   0.4076048800000000  0.5607178400000000  0.7550006600000000   0.9076048800000001  0.9392821600000000  0.2449993400000000   0.5923951199999999  0.0607178400000000  0.7449993400000000   0.0923951200000000  0.4392821600000000  0.2550006600000000   0.7603730800000000  0.6051687800000001  0.6645600199999999   0.2603730800000000  0.8948312200000000  0.3354399800000000   0.2396269200000000  0.1051687800000000  0.8354399800000000   0.7396269200000001  0.3948312200000000  0.1645600200000000   0.6718259200000001  0.2304746500000000  0.9535488800000000   0.1718259200000000  0.2695253500000000  0.0464511200000000   0.3281740800000000  0.7304746500000000  0.5464511200000000   0.8281740800000000  0.7695253500000000  0.4535488800000000   0.7130411600000000  0.3813671000000000  0.0103329900000000   0.2130411600000000  0.1186329000000000  0.9896670100000000   0.2869588400000000  0.8813671000000000  0.4896670100000000   0.7869588400000000  0.6186328999999999  0.5103329900000000   0.6275963600000001  0.4996199400000000  0.7570760700000000   0.1275963600000000  0.0003800600000000  0.2429239300000000   0.3724036400000000  0.9996199400000000  0.7429239300000000   0.8724036400000000  0.5003800600000000  0.2570760700000000   0.6262362299999999  0.2103870600000000  0.7990893600000000   0.1262362300000000  0.2896129400000000  0.2009106400000000   0.3737637700000000  0.7103870600000000  0.7009106400000000   0.8737637700000001  0.7896129400000000  0.2990893600000000vasp-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     3     2     2 0.000 0.000 0.000