# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab7d0dc0-74e6-41ef-9b14-1e9098e41eb3/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 Li3B5(HO5)2 / P4_12_12 (92) / materials id 707105](https://mdr.nims.go.jp/datasets/51bcd4e6-6334-4aff-b80f-2595b4d6c628)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  20</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li B H O   1.0     6.8117648600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8117648600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5393307000000007 Li B H O  12  20   8  40Direct   0.6366530500000001  0.3505274300000000  0.3426446100000000   0.3633469500000000  0.6494725700000000  0.8426446100000000   0.8505274300000000  0.8633469499999999  0.0926446100000000   0.1494725700000000  0.1366530500000000  0.5926446100000000   0.6494725700000000  0.3633469500000000  0.1573553900000000   0.3505274300000000  0.6366530500000001  0.6573553900000000   0.8633469499999999  0.8505274300000000  0.9073553900000000   0.1366530500000000  0.1494725700000000  0.4073553900000000   0.8053812400000000  0.1946187600000000  0.7500000000000000   0.1946187600000000  0.8053812400000000  0.2500000000000000   0.6946187600000000  0.6946187600000000  0.5000000000000000   0.3053812400000000  0.3053812400000000  0.0000000000000000   0.7495716700000000  0.2403022700000000  0.5222067600000000   0.2504283300000000  0.7596977300000000  0.0222067600000000   0.7403022699999999  0.7504283300000000  0.2722067600000000   0.2596977300000000  0.2495716700000000  0.7722067600000000   0.7596977300000000  0.2504283300000000  0.9777932400000000   0.2403022700000000  0.7495716700000000  0.4777932400000000   0.7504283300000000  0.7403022699999999  0.7277932400000000   0.2495716700000000  0.2596977300000000  0.2277932400000000   0.5075166200000000  0.2457098900000000  0.6433026300000000   0.4924833800000000  0.7542901100000000  0.1433026300000000   0.7457098900000000  0.9924833800000000  0.3933026300000000   0.2542901100000000  0.0075166200000000  0.8933026300000000   0.7542901100000000  0.4924833800000000  0.8566973700000000   0.2457098900000000  0.5075166200000000  0.3566973700000000   0.9924833800000000  0.7457098900000000  0.6066973700000000   0.0075166200000000  0.2542901100000000  0.1066973700000000   0.0629353900000000  0.9370646100000000  0.7500000000000000   0.9370646100000000  0.0629353900000000  0.2500000000000000   0.4370646100000000  0.4370646100000000  0.5000000000000000   0.5629353900000000  0.5629353900000000  0.0000000000000000   0.9104004700000000  0.5077942000000000  0.2626856200000000   0.0895995300000000  0.4922058000000000  0.7626856200000001   0.0077942000000000  0.5895995300000000  0.0126856200000000   0.9922058000000000  0.4104004700000000  0.5126856200000001   0.4922058000000000  0.0895995300000000  0.2373143800000000   0.5077942000000000  0.9104004700000000  0.7373143799999999   0.5895995300000000  0.0077942000000000  0.9873143800000000   0.4104004700000000  0.9922058000000000  0.4873143800000000   0.6453113500000001  0.4051681400000000  0.4799760900000000   0.3546886500000000  0.5948318600000000  0.9799760900000000   0.9051681400000000  0.8546886499999999  0.2299760900000000   0.0948318600000000  0.1453113500000000  0.7299760900000001   0.5948318600000000  0.3546886500000000  0.0200239100000000   0.4051681400000000  0.6453113500000001  0.5200239099999999   0.8546886499999999  0.9051681400000000  0.7700239100000000   0.1453113500000000  0.0948318600000000  0.2700239100000000   0.6897761400000000  0.0492290200000000  0.4798158400000000   0.3102238600000000  0.9507709800000000  0.9798158400000000   0.5492290200000001  0.8102238600000000  0.2298158400000000   0.4507709800000000  0.1897761400000000  0.7298158400000000   0.9507709800000000  0.3102238600000000  0.0201841600000000   0.0492290200000000  0.6897761400000000  0.5201841600000000   0.8102238600000000  0.5492290200000001  0.7701841600000000   0.1897761400000000  0.4507709800000000  0.2701841600000000   0.9621758200000000  0.2680009500000000  0.5107863800000000   0.0378241800000000  0.7319990500000000  0.0107863800000000   0.7680009500000000  0.5378241800000000  0.2607863800000000   0.2319990500000000  0.4621758200000000  0.7607863800000000   0.7319990500000000  0.0378241800000000  0.9892136200000000   0.2680009500000000  0.9621758200000000  0.4892136200000000   0.5378241800000000  0.7680009500000000  0.7392136200000000   0.4621758200000000  0.2319990500000000  0.2392136200000000   0.8229109800000000  0.1271186400000000  0.3320911400000000   0.1770890200000000  0.8728813600000001  0.8320911400000000   0.6271186399999999  0.6770890199999999  0.0820911400000000   0.3728813600000000  0.3229109800000000  0.5820911400000000   0.8728813600000001  0.1770890200000000  0.1679088600000000   0.1271186400000000  0.8229109800000000  0.6679088600000000   0.6770890199999999  0.6271186399999999  0.9179088600000000   0.3229109800000000  0.3728813600000000  0.4179088600000000   0.7001535300000000  0.2216469900000000  0.6207277900000000   0.2998464700000000  0.7783530100000000  0.1207277900000000   0.7216469900000000  0.7998464700000000  0.3707277900000000   0.2783530100000000  0.2001535300000000  0.8707277900000000   0.7783530100000000  0.2998464700000000  0.8792722100000000   0.2216469900000000  0.7001535300000000  0.3792722100000000   0.7998464700000000  0.7216469900000000  0.6292722100000000   0.2001535300000000  0.2783530100000000  0.1292722100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     1 0.000 0.000 0.000