# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/578a2737-9ed2-452b-90cc-4fc7b3e90c11/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 Y4OsBr4 / C2/c (15) / materials id 28744](https://mdr.nims.go.jp/datasets/47df0358-f14c-4e51-9a70-8c3d19c0bfc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 296.428600     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 Br Y Os   1.0    12.4996218399999997    0.0000000000000000   -0.0087142000000000     0.0000000000000000   12.3265892400000006    0.0000000000000000    -0.0817595700000000    0.0000000000000000    6.4654204499999999 Br Y Os  16  16   4Direct   0.1181087600000000  0.3037314200000000  0.5935584899999999   0.8036054100000000  0.3874560000000000  0.4045470200000000   0.1963945900000000  0.3874560000000000  0.0954529800000000   0.1963945900000000  0.6125440000000000  0.5954529800000000   0.8036054100000000  0.6125440000000000  0.9045470200000000   0.8818912400000000  0.6962685800000000  0.4064415100000000   0.1181087600000000  0.6962685800000000  0.0935584900000000   0.8818912400000000  0.3037314200000000  0.9064415100000001   0.6181087599999999  0.8037314200000000  0.5935584899999999   0.3036054100000000  0.8874560000000000  0.4045470200000000   0.6963945899999999  0.8874560000000000  0.0954529800000000   0.6963945899999999  0.1125440000000000  0.5954529800000000   0.3036054100000000  0.1125440000000000  0.9045470200000000   0.3818912400000000  0.1962685800000000  0.4064415100000000   0.6181087599999999  0.1962685800000000  0.0935584900000000   0.3818912400000000  0.8037314200000000  0.9064415100000001   0.0764173000000000  0.1765140300000000  0.9901911200000000   0.0764173000000000  0.8234859700000000  0.4901911200000000   0.3253607500000000  0.5768442300000001  0.9916149900000000   0.3253607500000000  0.4231557700000000  0.4916149900000000   0.6746392500000000  0.4231557700000000  0.0083850100000000   0.9235827000000000  0.1765140300000000  0.5098088800000000   0.9235827000000000  0.8234859700000000  0.0098088800000000   0.6746392500000000  0.5768442300000001  0.5083850100000000   0.5764173000000000  0.6765140300000000  0.9901911200000000   0.5764173000000000  0.3234859700000000  0.4901911200000000   0.8253607500000000  0.0768442300000000  0.9916149900000000   0.8253607500000000  0.9231557700000000  0.4916149900000000   0.1746392500000000  0.9231557700000000  0.0083850100000000   0.4235827000000000  0.6765140300000000  0.5098088800000000   0.4235827000000000  0.3234859700000000  0.0098088800000000   0.1746392500000000  0.0768442300000000  0.5083850100000000   0.0000000000000000  0.0047649800000000  0.2500000000000000   0.0000000000000000  0.9952350200000000  0.7500000000000000   0.5000000000000000  0.5047649800000000  0.2500000000000000   0.5000000000000000  0.4952350200000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 296.428600     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     3 0.000 0.000 0.000