# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b33646a-dea7-447d-aa41-b909075251cb/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 Li9Ga3P8O29 / P-3c1 (165) / materials id 560058](https://mdr.nims.go.jp/datasets/e3b69144-9957-4289-901f-5e7cb3861f83)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  58</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 Ga P O   1.0     9.6546691599999992    0.0000000000000000    0.0000000000000000    -4.8273345699999997    8.3611887599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5739657999999999 Li Ga P O  18   6  16  58Direct   0.2356232600000000  0.8987304900000000  0.4368657900000000   0.8987304900000000  0.6631072300000000  0.5631342100000001   0.1012695100000000  0.7643767400000000  0.9368657900000000   0.7643767400000000  0.1012695100000000  0.5631342100000001   0.3333333300000000  0.6666666700000000  0.6190341300000000   0.7643767400000000  0.6631072300000000  0.0631342100000000   0.2356232600000000  0.3368927700000000  0.9368657900000000   0.3368927700000000  0.2356232600000000  0.5631342100000001   0.6666666700000000  0.3333333300000000  0.8809658700000000   0.3368927700000000  0.1012695100000000  0.0631342100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8987304900000000  0.2356232600000000  0.0631342100000000   0.6666666700000000  0.3333333300000000  0.3809658700000000   0.6631072300000000  0.7643767400000000  0.4368657900000000   0.6631072300000000  0.8987304900000000  0.9368657900000000   0.1012695100000000  0.3368927700000000  0.4368657900000000   0.3333333300000000  0.6666666700000000  0.1190341300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5662859200000000  0.7500000000000000   0.4337140800000000  0.4337140800000000  0.7500000000000000   0.5662859200000000  0.0000000000000000  0.7500000000000000   0.4337140800000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.4337140800000000  0.2500000000000000   0.5662859200000000  0.5662859200000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.1266046800000000   0.7736445800000000  0.6832109600000000  0.8445265600000000   0.6832109600000000  0.7736445800000000  0.6554734400000000   0.6666666700000000  0.3333333300000000  0.6266046800000000   0.3167890400000000  0.0904336100000000  0.8445265600000000   0.2263554200000000  0.9095663899999999  0.6554734400000000   0.7736445800000000  0.0904336100000000  0.3445265600000000   0.3333333300000000  0.6666666700000000  0.3733953200000000   0.9095663899999999  0.2263554200000000  0.8445265600000000   0.0904336100000000  0.3167890400000000  0.6554734400000000   0.3333333300000000  0.6666666700000000  0.8733953200000000   0.0904336100000000  0.7736445800000000  0.1554734400000000   0.6832109600000000  0.9095663899999999  0.1554734400000000   0.2263554200000000  0.3167890400000000  0.1554734400000000   0.9095663899999999  0.6832109600000000  0.3445265600000000   0.3167890400000000  0.2263554200000000  0.3445265600000000   0.0000000000000000  0.7887423300000000  0.2500000000000000   0.8108549000000000  0.3193140700000000  0.1654498300000000   0.5084591600000000  0.1891451000000000  0.1654498300000000   0.6247977400000000  0.1076541300000000  0.3337007700000000   0.5084591600000000  0.3193140700000000  0.6654498300000000   0.4915408400000000  0.8108549000000000  0.8345501700000000   0.2242243800000000  0.9970174600000000  0.9346073600000000   0.8923458700000000  0.5171436100000000  0.3337007700000000   0.7887423300000000  0.7887423300000000  0.7500000000000000   0.2554476000000000  0.3312342800000000  0.6552089000000000   0.1076541300000000  0.6247977400000000  0.1662992300000000   0.3312342800000000  0.2554476000000000  0.8447911000000000   0.6806859300000000  0.1891451000000000  0.6654498300000000   0.1891451000000000  0.6806859300000000  0.8345501700000000   0.1891451000000000  0.5084591600000000  0.3345501700000000   0.3752022600000000  0.8923458700000000  0.6662992300000000   0.9242132800000000  0.2554476000000000  0.3447911000000000   0.7887423300000000  0.0000000000000000  0.2500000000000000   0.2272069100000000  0.0029825400000000  0.5653926400000000   0.6666666700000000  0.3333333300000000  0.5152047600000000   0.1076541300000000  0.4828563900000000  0.6662992300000000   0.2112576700000000  0.0000000000000000  0.7500000000000000   0.6806859300000000  0.4915408400000000  0.1654498300000000   0.3312342800000000  0.0757867200000000  0.3447911000000000   0.5171436100000000  0.8923458700000000  0.1662992300000000   0.9970174600000000  0.2242243800000000  0.5653926400000000   0.0000000000000000  0.2112576700000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.4847952400000000   0.2272069100000000  0.2242243800000000  0.0653926400000000   0.7757756200000000  0.0029825400000000  0.0653926400000000   0.4915408400000000  0.6806859300000000  0.3345501700000000   0.6247977400000000  0.5171436100000000  0.8337007700000000   0.7727930900000000  0.9970174600000000  0.4346073600000000   0.6687657200000000  0.7445524000000000  0.1552089000000000   0.9970174600000000  0.7727930900000000  0.0653926400000000   0.7727930900000000  0.7757756200000000  0.9346073600000000   0.4828563900000000  0.1076541300000000  0.8337007700000000   0.3193140700000000  0.5084591600000000  0.8345501700000000   0.5171436100000000  0.6247977400000000  0.6662992300000000   0.7445524000000000  0.6687657200000000  0.3447911000000000   0.6687657200000000  0.9242132800000000  0.6552089000000000   0.2554476000000000  0.9242132800000000  0.1552089000000000   0.0029825400000000  0.7757756200000000  0.4346073600000000   0.3193140700000000  0.8108549000000000  0.3345501700000000   0.8108549000000000  0.4915408400000000  0.6654498300000000   0.9242132800000000  0.6687657200000000  0.8447911000000000   0.3752022600000000  0.4828563900000000  0.1662992300000000   0.6666666700000000  0.3333333300000000  0.0152047600000000   0.0757867200000000  0.3312342800000000  0.1552089000000000   0.0757867200000000  0.7445524000000000  0.6552089000000000   0.4828563900000000  0.3752022600000000  0.3337007700000000   0.7757756200000000  0.7727930900000000  0.5653926400000000   0.3333333300000000  0.6666666700000000  0.9847952400000000   0.8923458700000000  0.3752022600000000  0.8337007700000000   0.2242243800000000  0.2272069100000000  0.4346073600000000   0.0029825400000000  0.2272069100000000  0.9346073600000000   0.7445524000000000  0.0757867200000000  0.8447911000000000   0.2112576700000000  0.2112576700000000  0.2500000000000000vasp-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     2     1 0.000 0.000 0.000