# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5782b9be-a037-48da-a7cd-7c0af1ece792/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 Ca2B6O11 / P2_1/c (14) / materials id 27657](https://mdr.nims.go.jp/datasets/a53d0f52-61ec-4232-abc6-a4484f07a102)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 44O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 8Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 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 B O Ca 1.0 8.5848120899999998 0.0000000000000000 0.0076365300000000 0.0000000000000000 10.7157038100000008 0.0000000000000000 -3.1833916900000001 0.0000000000000000 8.0294887900000003 B O Ca 24 44 8Direct 0.5825180000000000 0.9199438000000000 0.7309523700000000 0.7140102100000000 0.9359733600000000 0.0390942700000000 0.2859897900000000 0.4359733600000000 0.4609057300000000 0.2859897900000000 0.0640266400000000 0.9609057300000000 0.7140102100000000 0.5640266400000000 0.5390942700000000 0.2842842100000000 0.6551940500000000 0.1000873500000000 0.7157157900000000 0.1551940500000000 0.3999126500000000 0.7157157900000000 0.3448059500000000 0.8999126500000000 0.2842842100000000 0.8448059500000000 0.6000873500000000 0.4174820000000000 0.4199438000000000 0.7690476300000000 0.4174820000000000 0.0800562000000000 0.2690476300000000 0.5825180000000000 0.5800562000000000 0.2309523700000000 0.9906835700000000 0.7499174600000000 0.5120390000000000 0.0093164300000000 0.2499174600000000 0.9879610000000000 0.0093164300000000 0.2500825400000000 0.4879610000000000 0.9906835700000000 0.7500825400000000 0.0120390000000000 0.2399236700000000 0.6156621099999999 0.6226490099999999 0.7600763300000000 0.1156621100000000 0.8773509900000001 0.7600763300000000 0.3843378900000000 0.3773509900000000 0.2399236700000000 0.8843378900000000 0.1226490100000000 0.8031312300000000 0.7635767400000000 0.6918642900000000 0.1968687700000000 0.2635767400000000 0.8081357100000000 0.1968687700000000 0.2364232600000000 0.3081357100000000 0.8031312300000000 0.7364232600000000 0.1918642900000000 0.0725798400000000 0.3029980300000000 0.6539556300000000 0.8558834000000000 0.8063233599999999 0.5549271400000000 0.1441166000000000 0.3063233600000000 0.9450728600000000 0.1441166000000000 0.1936766400000000 0.4450728600000000 0.8558834000000000 0.6936766400000001 0.0549271400000000 0.1124663700000000 0.8646869100000000 0.5270409300000001 0.8875336300000000 0.3646869100000000 0.9729590700000000 0.8875336300000000 0.1353130900000000 0.4729590700000000 0.7770711100000001 0.6242094600000000 0.6928741800000000 0.2229288900000000 0.1242094600000000 0.8071258200000000 0.2229288900000000 0.3757905400000000 0.3071258200000000 0.7770711100000001 0.8757905400000000 0.1928741800000000 0.3268479100000000 0.5355101400000000 0.7668411200000000 0.6731520900000000 0.0355101400000000 0.7331588800000000 0.6731520900000000 0.4644898600000000 0.2331588800000000 0.3268479100000000 0.9644898600000000 0.2668411200000000 0.6357425200000000 0.8193640400000000 0.6502787600000000 0.3642574800000000 0.3193640400000000 0.8497212400000000 0.3642574800000000 0.1806359600000000 0.3497212400000000 0.6357425200000000 0.6806359600000000 0.1502787600000000 0.6010994100000000 0.8798949800000000 0.9022980800000000 0.3989005900000000 0.3798949800000000 0.5977019200000000 0.3989005900000000 0.1201050200000000 0.0977019200000000 0.6010994100000000 0.6201050200000000 0.4022980800000000 0.9274201600000000 0.8029980300000000 0.8460443700000000 0.1124663700000000 0.6353130900000000 0.0270409300000000 0.0725798400000000 0.1970019700000000 0.1539556300000000 0.9274201600000000 0.6970019700000001 0.3460443700000000 0.3460383700000000 0.7265022200000000 0.6389886800000000 0.6539616300000000 0.2265022200000000 0.8610113200000000 0.6539616300000000 0.2734977800000000 0.3610113200000000 0.3460383700000000 0.7734977800000000 0.1389886800000000 0.2184581000000000 0.9494116100000000 0.9636194600000000 0.0801963300000000 0.8470600400000000 0.1278850400000000 0.7815419000000000 0.0505883900000000 0.0363805400000000 0.2184581000000000 0.5505883899999999 0.4636194600000000 0.3972024000000000 0.9427180900000000 0.6372575300000001 0.6027975999999999 0.4427180900000000 0.8627424700000000 0.6027975999999999 0.0572819100000000 0.3627424700000000 0.3972024000000000 0.5572819099999999 0.1372575300000000 0.0801963300000000 0.6529399600000000 0.6278850400000000 0.9198036700000000 0.1529399600000000 0.8721149600000000 0.9198036700000000 0.3470600400000000 0.3721149600000000 0.7815419000000000 0.4494116100000000 0.5363805400000000 0.5853424700000001 0.8385127900000000 0.3582256000000000 0.4146575300000000 0.3385127900000000 0.1417744000000000 0.4146575300000000 0.1614872100000000 0.6417744000000001 0.5853424700000001 0.6614872100000000 0.8582256000000000 0.9748510100000000 0.5083112500000000 0.2198530000000000 0.0251489900000000 0.0083112500000000 0.2801470000000000 0.0251489900000000 0.4916887500000000 0.7801470000000000 0.9748510100000000 0.9916887500000000 0.7198530000000001vasp-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