# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/151ae030-538f-482f-a0d9-155280623bcb/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 NdGa3(BO3)4 / R32 (155) / materials id 561187](https://mdr.nims.go.jp/datasets/7bae38aa-e042-4b1d-aed7-d8cb0c7c5255)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  18</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</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>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 Nd Ga B O   1.0     9.5270975399999998    0.0000000000000000    0.0000000000000000    -4.7635487699999999    8.2507084899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4874593799999998 Nd Ga B O   3   9  12  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1151184400000000  0.7817851099999999  0.3333333300000000   0.2182148900000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.8848815600000000  0.3333333300000000   0.7817851099999999  0.1151184400000000  0.6666666700000000   0.8848815600000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.2182148900000000  0.6666666700000000   0.4484517800000000  0.4484517800000000  0.0000000000000000   0.5515482199999999  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5515482199999999  0.0000000000000000   0.5548817600000000  0.5548817600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4451182400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.4451182400000000  0.5000000000000000   0.2215484200000000  0.8882150900000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.1117849100000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.7784515800000000  0.8333333300000000   0.8882150900000000  0.2215484200000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.7784515800000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.1117849100000000  0.1666666700000000   0.4520297200000000  0.1464557600000000  0.5204568199999999   0.5909114900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5909114900000000  0.5000000000000000   0.4090885100000000  0.4090885100000000  0.5000000000000000   0.5479702799999999  0.6944260300000000  0.4795431800000000   0.3055739700000000  0.8535442400000000  0.4795431800000000   0.6944260300000000  0.5479702799999999  0.5204568199999999   0.1457223300000000  0.1457223300000000  0.5000000000000000   0.8542776700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.8542776700000000  0.5000000000000000   0.1464557600000000  0.4520297200000000  0.4795431800000000   0.8535442400000000  0.3055739700000000  0.5204568199999999   0.1186963800000000  0.4797891000000000  0.8537901600000000   0.2575781600000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.9242448200000000  0.8333333300000000   0.0757551800000000  0.7424218400000000  0.8333333300000000   0.2146369500000000  0.0277593700000000  0.8128765099999999   0.9722406300000001  0.1868775700000000  0.8128765099999999   0.3610927000000000  0.8813036200000000  0.8537901600000000   0.8123890000000000  0.4790556700000000  0.8333333300000000   0.5209443300000001  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.1876110000000000  0.8333333300000000   0.8131224300000000  0.7853630500000000  0.8128765099999999   0.5202108999999999  0.6389073000000001  0.8537901600000000   0.7853630500000000  0.8131224300000000  0.1871234900000000   0.9242448200000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.2575781600000000  0.1666666700000000   0.7424218400000000  0.0757551800000000  0.1666666700000000   0.8813036200000000  0.3610927000000000  0.1462098400000000   0.6389073000000001  0.5202108999999999  0.1462098400000000   0.0277593700000000  0.2146369500000000  0.1871234900000000   0.4790556700000000  0.8123890000000000  0.1666666700000000   0.1876110000000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.5209443300000001  0.1666666700000000   0.4797891000000000  0.1186963800000000  0.1462098400000000   0.1868775700000000  0.9722406300000001  0.1871234900000000vasp-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     3 0.000 0.000 0.000