# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4e01ead-5255-44b1-bc37-dab9863a419b/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 Na2Y2B2O7 / P2_1/c (14) / materials id 6331](https://mdr.nims.go.jp/datasets/f72cae66-1092-4edb-981e-a019af4cf6bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 B O Na Y   1.0    10.5533370200000007    0.0000000000000000    0.0193281700000000     0.0000000000000000    6.2023917300000004    0.0000000000000000    -4.7475892300000000    0.0000000000000000    9.0074969300000003 B O Na Y   8  28   8   8Direct   0.2063910300000000  0.8460072000000000  0.6466939000000000   0.7936089700000000  0.3460072000000000  0.8533061000000000   0.7936089700000000  0.1539928000000000  0.3533061000000000   0.2063910300000000  0.6539927999999999  0.1466939000000000   0.3149845000000000  0.2476920100000000  0.4183138100000000   0.6850155000000000  0.7476920100000000  0.0816861900000000   0.6850155000000000  0.7523079900000000  0.5816861900000000   0.3149845000000000  0.2523079900000000  0.9183138100000000   0.3679573400000000  0.3542209400000000  0.8345078700000000   0.6320426600000000  0.8542209400000000  0.6654921300000001   0.6320426600000000  0.6457790600000000  0.1654921300000000   0.3679573400000000  0.1457790600000000  0.3345078700000000   0.8519719100000001  0.2401675300000000  0.7723674000000000   0.1480280900000000  0.7401675300000000  0.7276326000000000   0.1480280900000000  0.7598324700000000  0.2276326000000000   0.8519719100000001  0.2598324700000000  0.2723674000000000   0.9730814900000000  0.1259172700000000  0.0961305700000000   0.0269185100000000  0.6259172700000000  0.4038694300000000   0.0269185100000000  0.8740827300000000  0.9038694300000000   0.9730814900000000  0.3740827300000000  0.5961305700000000   0.3161838800000000  0.7475890100000000  0.1332015100000000   0.6838161200000000  0.2475890100000000  0.3667984900000000   0.6838161200000000  0.2524109900000000  0.8667984900000000   0.3161838800000000  0.7524109900000000  0.6332015100000000   0.1656476700000000  0.2643343300000000  0.3654071000000000   0.8343523300000000  0.7643343300000001  0.1345929000000000   0.8343523300000000  0.7356656699999999  0.6345929000000000   0.1656476700000000  0.2356656700000000  0.8654071000000000   0.1478410200000000  0.4560433300000000  0.0850826300000000   0.8521589800000000  0.9560433300000000  0.4149173700000000   0.8521589800000000  0.5439566700000000  0.9149173700000000   0.1478410200000000  0.0439566700000000  0.5850826300000000   0.3975408700000000  0.1651108100000000  0.0561281300000000   0.6024591300000000  0.6651108100000001  0.4438718700000000   0.6024591300000000  0.8348891899999999  0.9438718699999999   0.3975408700000000  0.3348891900000000  0.5561281300000001   0.6117722800000001  0.2316368600000000  0.5502187300000000   0.3882277200000000  0.7316368600000001  0.9497812700000000   0.3882277200000000  0.7683631399999999  0.4497812700000000   0.6117722800000001  0.2683631400000000  0.0502187300000000   0.5243647800000000  0.5576769200000000  0.7608102400000000   0.4756352200000000  0.0576769200000000  0.7391897599999999   0.4756352200000000  0.4423230800000000  0.2391897600000000   0.5243647800000000  0.9423230800000000  0.2608102400000000   0.9842667899999999  0.0389999500000000  0.6827299900000000   0.0157332100000000  0.5389999500000000  0.8172700100000000   0.0157332100000000  0.9610000500000000  0.3172700100000000   0.9842667899999999  0.4610000500000000  0.1827299900000000   0.1824949000000000  0.4180275600000000  0.5861207200000000   0.8175051000000000  0.9180275600000000  0.9138792800000000   0.8175051000000000  0.5819724399999999  0.4138792800000000   0.1824949000000000  0.0819724400000000  0.0861207200000000vasp-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     3     2 0.000 0.000 0.000