# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8241f4ce-4e49-4213-8acc-b44d9c334012/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 Na4Li5(BO3)3 / C2/c (15) / materials id 558455](https://mdr.nims.go.jp/datasets/f253ef44-fc4d-4849-93eb-358fe3103c6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  20</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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 Na Li B O   1.0    12.3939300800000005    0.0000000000000000   -0.0194173900000000     0.0000000000000000    7.3086937199999999    0.0000000000000000    -2.9209297099999998    0.0000000000000000    9.3017370899999996 Na Li B O  16  20  12  36Direct   0.3782248000000000  0.2576048800000000  0.4846604700000000   0.7210336200000000  0.9451199500000000  0.7852661200000000   0.2789663800000000  0.9451199500000000  0.7147338800000000   0.6217752000000000  0.2576048800000000  0.0153395300000000   0.7210336200000000  0.0548800500000000  0.2852661200000000   0.2789663800000000  0.0548800500000000  0.2147338800000000   0.3782248000000000  0.7423951200000001  0.9846604700000000   0.6217752000000000  0.7423951200000001  0.5153395300000000   0.8782248000000000  0.7576048800000000  0.4846604700000000   0.2210336200000000  0.4451199500000000  0.7852661200000000   0.7789663800000000  0.4451199500000000  0.7147338800000000   0.1217752000000000  0.7576048800000000  0.0153395300000000   0.2210336200000000  0.5548800500000000  0.2852661200000000   0.7789663800000000  0.5548800500000000  0.2147338800000000   0.8782248000000000  0.2423951200000000  0.9846604700000000   0.1217752000000000  0.2423951200000000  0.5153395300000000   0.9545130500000000  0.9685400500000000  0.8603137900000000   0.5000000000000000  0.7770934200000000  0.7500000000000000   0.4072034500000000  0.1109786100000000  0.9885510900000000   0.0454869500000000  0.9685400500000000  0.6396862100000000   0.5927965500000000  0.1109786100000000  0.5114489099999999   0.5000000000000000  0.2229065800000000  0.2500000000000000   0.9545130500000000  0.0314599500000000  0.3603137900000000   0.4072034500000000  0.8890213900000000  0.4885510900000000   0.5927965500000000  0.8890213900000000  0.0114489100000000   0.0454869500000000  0.0314599500000000  0.1396862100000000   0.4545130500000000  0.4685400500000000  0.8603137900000000   0.0000000000000000  0.2770934200000000  0.7500000000000000   0.9072034500000000  0.6109786100000000  0.9885510900000000   0.5454869500000000  0.4685400500000000  0.6396862100000000   0.0927965500000000  0.6109786100000000  0.5114489099999999   0.0000000000000000  0.7229065800000001  0.2500000000000000   0.4545130500000000  0.5314599500000000  0.3603137900000000   0.9072034500000000  0.3890213900000000  0.4885510900000000   0.0927965500000000  0.3890213900000000  0.0114489100000000   0.5454869500000000  0.5314599500000000  0.1396862100000000   0.5000000000000000  0.1042187700000000  0.7500000000000000   0.5000000000000000  0.8957812300000000  0.2500000000000000   0.8325609600000000  0.0845588000000000  0.5962874499999999   0.8325609600000000  0.9154412000000000  0.0962874500000000   0.1674390400000000  0.0845588000000000  0.9037125500000001   0.1674390400000000  0.9154412000000000  0.4037125500000000   0.0000000000000000  0.6042187700000000  0.7500000000000000   0.0000000000000000  0.3957812300000000  0.2500000000000000   0.3325609600000000  0.5845587999999999  0.5962874499999999   0.3325609600000000  0.4154412000000000  0.0962874500000000   0.6674390400000000  0.5845587999999999  0.9037125500000001   0.6674390400000000  0.4154412000000000  0.4037125500000000   0.5872603000000001  0.3795670400000000  0.4759028400000000   0.4127397000000000  0.3795670400000000  0.0240971600000000   0.4724906500000000  0.0046525000000000  0.8556316800000000   0.8543902400000000  0.8540070800000000  0.2375229300000000   0.4127397000000000  0.6204329600000000  0.5240971600000000   0.8543902400000000  0.1459929200000000  0.7375229300000000   0.2637916300000000  0.0138836400000000  0.4712879400000000   0.7362083699999999  0.0138836400000000  0.0287120600000000   0.5000000000000000  0.2928008300000000  0.7500000000000000   0.5275093500000000  0.0046525000000000  0.6443683200000000   0.5872603000000001  0.6204329600000000  0.9759028400000000   0.4724906500000000  0.9953475000000001  0.3556316800000000   0.5275093500000000  0.9953475000000001  0.1443683200000000   0.5000000000000000  0.7071991700000000  0.2500000000000000   0.1456097600000000  0.1459929200000000  0.7624770700000000   0.1456097600000000  0.8540070800000000  0.2624770700000000   0.2637916300000000  0.9861163600000000  0.9712879400000000   0.7362083699999999  0.9861163600000000  0.5287120599999999   0.0872603000000000  0.8795670400000000  0.4759028400000000   0.9127397000000000  0.8795670400000000  0.0240971600000000   0.9724906500000000  0.5046524999999999  0.8556316800000000   0.3543902400000000  0.3540070800000000  0.2375229300000000   0.9127397000000000  0.1204329600000000  0.5240971600000000   0.3543902400000000  0.6459929200000001  0.7375229300000000   0.7637916300000001  0.5138836400000000  0.4712879400000000   0.2362083700000000  0.5138836400000000  0.0287120600000000   0.0000000000000000  0.7928008300000000  0.7500000000000000   0.0275093500000000  0.5046524999999999  0.6443683200000000   0.0872603000000000  0.1204329600000000  0.9759028400000000   0.9724906500000000  0.4953475000000000  0.3556316800000000   0.0275093500000000  0.4953475000000000  0.1443683200000000   0.0000000000000000  0.2071991700000000  0.2500000000000000   0.6456097599999999  0.6459929200000001  0.7624770700000000   0.6456097599999999  0.3540070800000000  0.2624770700000000   0.7637916300000001  0.4861163600000000  0.9712879400000000   0.2362083700000000  0.4861163600000000  0.5287120599999999vasp-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     2     3     2 0.000 0.000 0.000