# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b40ae45-07dc-4073-9336-4ea30feb0115/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 Ba2B4Se13 / P2_1/c (14) / materials id 30105](https://mdr.nims.go.jp/datasets/13b24648-d5eb-4b3f-a7be-0b6d8fae3536)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 52Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 414.198200 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 B Se Ba 1.0 12.7427854099999998 0.0000000000000000 0.0360428300000000 0.0000000000000000 11.5794205899999998 0.0000000000000000 -3.0500375700000002 0.0000000000000000 12.4545883300000000 B Se Ba 16 52 8Direct 0.0302659500000000 0.7795610300000000 0.5942913599999999 0.9697340500000000 0.2795610300000000 0.9057086400000000 0.9697340500000000 0.2204389700000000 0.4057086400000000 0.0302659500000000 0.7204389700000000 0.0942913600000000 0.2381143000000000 0.7749464800000000 0.7969512500000000 0.7618857000000000 0.2749464800000000 0.7030487500000000 0.7618857000000000 0.2250535200000000 0.2030487500000000 0.2381143000000000 0.7250535200000000 0.2969512500000000 0.4867142000000000 0.7769523000000000 0.9035035400000000 0.5132858000000000 0.2769523000000000 0.5964964600000000 0.5132858000000000 0.2230477000000000 0.0964964600000000 0.4867142000000000 0.7230477000000000 0.4035035400000000 0.7828606100000000 0.7181229800000000 0.9829252000000001 0.2171393900000000 0.2181229800000000 0.5170747999999998 0.2171393900000000 0.2818770200000000 0.0170748000000000 0.7828606100000000 0.7818770200000000 0.4829252000000000 0.9620643500000000 0.6534682400000000 0.6719910000000000 0.0379356500000000 0.1534682400000000 0.8280090000000000 0.0379356500000000 0.3465317600000000 0.3280090000000000 0.9620643500000000 0.8465317600000000 0.1719910000000000 0.1059324400000000 0.6821732100000000 0.5005978400000000 0.8940675600000000 0.1821732100000000 0.9994021600000000 0.8940675600000000 0.3178267900000000 0.4994021600000000 0.1059324400000000 0.8178267900000000 0.0005978400000000 0.1327298500000000 0.8855964700000000 0.6998674899999999 0.8672701500000000 0.3855964700000000 0.8001325100000000 0.8672701500000000 0.1144035300000000 0.3001325100000000 0.1327298500000000 0.6144035299999999 0.1998674900000000 0.1653179700000000 0.6744297800000000 0.8912287900000000 0.8346820300000000 0.1744297800000000 0.6087712100000000 0.8346820300000000 0.3255702200000000 0.1087712100000000 0.1653179700000000 0.8255702200000000 0.3912287900000000 0.2957596600000000 0.6459077799999999 0.7114978000000001 0.7042403400000000 0.1459077800000000 0.7885021999999999 0.7042403400000000 0.3540922200000000 0.2885022000000000 0.2957596600000000 0.8540922200000001 0.2114978000000000 0.3566849400000000 0.8858732600000000 0.8757668199999999 0.6433150599999999 0.3858732600000000 0.6242331800000001 0.6433150599999999 0.1141267400000000 0.1242331800000000 0.3566849400000000 0.6141267400000000 0.3757668200000000 0.4426955300000000 0.6108117000000000 0.8663843700000000 0.5573044700000001 0.1108117000000000 0.6336156300000000 0.5573044700000001 0.3891883000000000 0.1336156300000000 0.4426955300000000 0.8891883000000000 0.3663843700000000 0.5458416500000001 0.7758495800000000 0.0650134100000000 0.4541583500000000 0.2758495800000000 0.4349865900000000 0.4541583500000000 0.2241504200000000 0.9349865900000001 0.5458416500000001 0.7241504200000000 0.5650134099999999 0.5848104300000000 0.8515891000000000 0.8176517900000000 0.4151895700000000 0.3515891000000000 0.6823482100000000 0.4151895700000000 0.1484109000000000 0.1823482100000000 0.5848104300000000 0.6484109000000000 0.3176517900000000 0.7183343700000000 0.7041013000000000 0.8219905500000000 0.2816656300000000 0.2041013000000000 0.6780094500000000 0.2816656300000000 0.2958987000000000 0.1780094500000000 0.7183343700000000 0.7958987000000000 0.3219905500000000 0.6896337500000000 0.6387921800000000 0.0720798700000000 0.3103662500000000 0.1387921800000000 0.4279201300000000 0.3103662500000000 0.3612078200000000 0.9279201300000000 0.6896337500000000 0.8612078200000000 0.5720798700000000 0.9133566900000000 0.6096729800000000 0.0145703100000000 0.0866433100000000 0.1096729800000000 0.4854296900000000 0.0866433100000000 0.3903270200000000 0.9854296900000000 0.9133566900000000 0.8903270200000000 0.5145703100000000 0.8138907600000000 0.8869609800000000 0.0208173000000000 0.1861092400000000 0.3869609800000000 0.4791827000000000 0.1861092400000000 0.1130390200000000 0.9791827000000000 0.8138907600000000 0.6130390200000000 0.5208173000000000 0.3633445300000000 0.9120907000000000 0.6094166800000000 0.6366554700000000 0.4120907000000000 0.8905833200000000 0.6366554700000000 0.0879093000000000 0.3905833200000000 0.3633445300000000 0.5879093000000000 0.1094166800000000 0.8972230500000000 0.9018291000000001 0.7867868800000000 0.1027769500000000 0.4018291000000000 0.7132131200000000 0.1027769500000000 0.0981709000000000 0.2132131200000000 0.8972230500000000 0.5981708999999999 0.2867868800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 414.198200 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