# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2547e5f5-b25b-4c57-a050-d20e7e8a9006/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 LaB5O9 / P2_1/c (14) / materials id 30926](https://mdr.nims.go.jp/datasets/4056b213-e975-4ee0-8c09-a62f426dee9b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 La   1.0     6.4408665699999998    0.0000000000000000    0.0101411400000000     0.0000000000000000   11.6748100499999996    0.0000000000000000    -2.1439539800000000    0.0000000000000000    7.8719952400000004 B O La  20  36   4Direct   0.2269768000000000  0.7522018100000000  0.1722043800000000   0.7730232000000000  0.2522018100000000  0.3277956200000000   0.7730232000000000  0.2477981900000000  0.8277956200000001   0.2269768000000000  0.7477981899999999  0.6722043799999999   0.8105991400000000  0.3712643800000000  0.5891640400000000   0.1894008600000000  0.8712643799999999  0.9108359600000000   0.4840280400000000  0.5981437800000000  0.2763220700000000   0.5159719600000000  0.0981437800000000  0.2236779300000000   0.5159719600000000  0.4018562200000000  0.7236779300000000   0.4840280400000000  0.9018562200000000  0.7763220700000000   0.2895284800000000  0.0543720400000000  0.5452213900000000   0.7104715200000000  0.5543720400000001  0.9547786100000000   0.7104715200000000  0.9456279600000000  0.4547786100000000   0.2895284800000000  0.4456279600000000  0.0452213900000000   0.8554233200000000  0.5337234600000000  0.2568685800000000   0.1445766800000000  0.0337234600000000  0.2431314200000000   0.1445766800000000  0.4662765400000000  0.7431314200000000   0.8554233200000000  0.9662765400000000  0.7568685800000000   0.1894008600000000  0.6287356200000001  0.4108359600000000   0.8105991400000000  0.1287356200000000  0.0891640400000000   0.0702282900000000  0.5235241899999998  0.3397070900000000   0.7597924700000001  0.8321202100000000  0.4531372600000000   0.7597924700000001  0.6678797900000000  0.9531372600000000   0.2402075300000000  0.1678797900000000  0.5468627400000000   0.7800518300000000  0.0141401800000000  0.5972983199999999   0.2199481700000000  0.5141401799999998  0.9027016800000001   0.2199481700000000  0.9858598200000001  0.4027016800000000   0.2402075300000000  0.3321202100000000  0.0468627400000000   0.4149182600000000  0.8003347900000000  0.6649586300000000   0.5850817400000000  0.3003347900000000  0.8350413700000000   0.9297717100000000  0.0235241900000000  0.1602929100000000   0.4149182600000000  0.6996652100000000  0.1649586300000000   0.1374884000000000  0.6585679400000000  0.5690017800000000   0.8625115999999999  0.1585679400000000  0.9309982200000000   0.8625115999999999  0.3414320600000000  0.4309982200000000   0.1374884000000000  0.8414320600000000  0.0690017800000000   0.1104548900000000  0.7783937000000000  0.7844516600000000   0.8895451100000000  0.2783937000000000  0.7155483400000000   0.8895451100000000  0.2216063000000000  0.2155483400000000   0.1104548900000000  0.7216062999999999  0.2844516600000000   0.9297717100000000  0.4764758100000000  0.6602929100000000   0.0702282900000000  0.9764758100000001  0.8397070900000000   0.7230032399999999  0.5993951900000001  0.3273524900000000   0.2769967600000000  0.0993951900000000  0.1726475100000000   0.2769967600000000  0.4006048100000000  0.6726475100000000   0.5850817400000000  0.1996652100000000  0.3350413700000000   0.4018126900000000  0.4897282200000000  0.1995086900000000   0.5981873100000000  0.9897282200000000  0.3004913100000000   0.5981873100000000  0.5102717800000001  0.8004913100000000   0.4018126900000000  0.0102717800000000  0.6995086900000000   0.4184851800000000  0.6130155700000000  0.4338091500000000   0.5815148200000000  0.1130155700000000  0.0661908500000000   0.5815148200000000  0.3869844300000000  0.5661908500000000   0.4184851800000000  0.8869844300000000  0.9338091500000000   0.7800518300000000  0.4858598200000000  0.0972983200000000   0.7230032399999999  0.9006048100000000  0.8273524900000000   0.2488651000000000  0.3248949400000000  0.3573371600000000   0.7511349000000000  0.8248949400000000  0.1426628400000000   0.7511349000000000  0.6751050599999999  0.6426628400000001   0.2488651000000000  0.1751050600000000  0.8573371599999999vasp-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     3     2     3 0.000 0.000 0.000