# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9dee0425-6dad-40aa-9f5b-9ef5e17d090f/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 Ba2YBr7 / P2_1/c (14) / materials id 752620](https://mdr.nims.go.jp/datasets/b0a6c590-4d12-4cb8-bc7c-15393756fed6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 Ba Y Br   1.0     7.1415439100000002    0.0000000000000000    0.0003683000000000     0.0000000000000000   16.2203341099999996    0.0000000000000000    -0.1299016700000000    0.0000000000000000   11.0079516999999996 Ba Y Br   8   4  28Direct   0.2651836900000000  0.7795465600000000  0.0468514600000000   0.2664277200000000  0.4404302000000000  0.1770632000000000   0.7335722800000000  0.9404302000000000  0.3229368000000000   0.7348163100000000  0.2795465600000000  0.4531485400000000   0.2651836900000000  0.7204534400000000  0.5468514600000001   0.2664277200000000  0.0595698000000000  0.6770632000000000   0.7335722800000000  0.5595698000000000  0.8229368000000000   0.7348163100000000  0.2204534400000000  0.9531485400000000   0.2189389700000000  0.1280538100000000  0.2198239100000000   0.7810610300000000  0.6280538099999999  0.2801760900000000   0.2189389700000000  0.3719461900000000  0.7198239100000000   0.7810610300000000  0.8719461900000001  0.7801760900000000   0.7036849900000000  0.8597587100000000  0.0297452900000000   0.0036834400000000  0.6035352600000000  0.0686555500000000   0.5110035700000000  0.6052292800000000  0.0819302100000000   0.8720498500000000  0.0691107400000000  0.1201618700000000   0.4917734200000000  0.2594605900000000  0.1997541600000000   0.9984026000000000  0.2747861600000000  0.2064903200000000   0.2993353300000000  0.9586844700000000  0.2120402900000000   0.7006646700000000  0.4586844700000000  0.2879597100000000   0.0015974000000000  0.7747861600000000  0.2935096800000000   0.5082265800000000  0.7594605900000000  0.3002458400000000   0.1279501500000000  0.5691107399999999  0.3798381300000000   0.4889964300000000  0.1052292800000000  0.4180697900000000   0.9963165600000000  0.1035352600000000  0.4313444500000000   0.2963150100000000  0.3597587100000000  0.4702547100000000   0.7036849900000000  0.6402412900000001  0.5297452899999999   0.0036834400000000  0.8964647400000000  0.5686555500000000   0.5110035700000000  0.8947707200000000  0.5819302100000000   0.8720498500000000  0.4308892600000000  0.6201618700000000   0.4917734200000000  0.2405394100000000  0.6997541600000000   0.9984026000000000  0.2252138400000000  0.7064903200000000   0.2993353300000000  0.5413155300000000  0.7120402900000000   0.7006646700000000  0.0413155300000000  0.7879597100000000   0.0015974000000000  0.7252138400000000  0.7935096800000000   0.5082265800000000  0.7405394100000000  0.8002458400000000   0.1279501500000000  0.9308892600000001  0.8798381300000000   0.4889964300000000  0.3947707200000000  0.9180697900000000   0.9963165600000000  0.3964647400000000  0.9313444500000000   0.2963150100000000  0.1402412900000000  0.9702547100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     1     2 0.000 0.000 0.000