# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/072d37d3-7aac-4133-b7f3-adebdabb8688/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 LiY(PO3)4 / C2/c (15) / materials id 556861](https://mdr.nims.go.jp/datasets/1e817f37-cb52-4c3f-baec-0983585ca97a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</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 Y P O   1.0    16.2395533500000013    0.0000000000000000   -0.0049885800000000     0.0000000000000000    7.0195421800000002    0.0000000000000000    -5.6372035900000004    0.0000000000000000    7.7354307699999998 Li Y P O   4   4  16  48Direct   0.0000000000000000  0.7927187400000000  0.2500000000000000   0.0000000000000000  0.2072812600000000  0.7500000000000000   0.5000000000000000  0.2927187400000000  0.2500000000000000   0.5000000000000000  0.7072812600000000  0.7500000000000000   0.0000000000000000  0.2954038300000000  0.2500000000000000   0.0000000000000000  0.7045961700000001  0.7500000000000000   0.5000000000000000  0.7954038300000000  0.2500000000000000   0.5000000000000000  0.2045961700000000  0.7500000000000000   0.1453675000000000  0.6481527499999999  0.5966275000000000   0.6365077400000000  0.4486912200000000  0.1577576200000000   0.3634922600000000  0.5513087800000001  0.8422423800000001   0.8546325000000000  0.3518472500000000  0.4033725000000000   0.8634922600000000  0.9486912199999999  0.3422423800000000   0.6453675000000000  0.8518472500000001  0.0966275000000000   0.3546325000000000  0.1481527500000000  0.9033725000000000   0.1365077400000000  0.0513087800000000  0.6577576199999999   0.6453675000000000  0.1481527500000000  0.5966275000000000   0.1365077400000000  0.9486912199999999  0.1577576200000000   0.8634922600000000  0.0513087800000000  0.8422423800000001   0.3546325000000000  0.8518472500000001  0.4033725000000000   0.3634922600000000  0.4486912200000000  0.3422423800000000   0.1453675000000000  0.3518472500000000  0.0966275000000000   0.8546325000000000  0.6481527499999999  0.9033725000000000   0.6365077400000000  0.5513087800000001  0.6577576199999999   0.0640057900000000  0.0019702600000000  0.7019339200000000   0.2449195200000000  0.0763083400000000  0.8411419300000000   0.9304776200000000  0.5809417900000000  0.0851660200000000   0.2550804800000000  0.5763083400000000  0.6588580700000000   0.0695223800000000  0.4190582100000000  0.9148339800000000   0.9359942100000000  0.9980297400000000  0.2980660800000000   0.6555503300000001  0.6266445600000000  0.0763151100000000   0.9359942100000000  0.0019702600000000  0.7980660800000000   0.8730304300000000  0.3838812800000000  0.2696390300000000   0.6269695700000000  0.8838812800000000  0.2303609700000000   0.6122806199999999  0.2830153700000000  0.0411329300000000   0.3444496700000000  0.3733554400000000  0.9236848900000000   0.8877193800000001  0.7830153700000000  0.4588670700000000   0.1555503300000000  0.8733554400000000  0.5763151100000000   0.3730304300000000  0.1161187200000000  0.7696390300000000   0.7550804799999999  0.9236916600000000  0.1588580700000000   0.0640057900000000  0.9980297400000000  0.2019339200000000   0.8444496700000000  0.1266445600000000  0.4236848900000000   0.0695223800000000  0.5809417900000000  0.4148339800000000   0.1122806200000000  0.2169846300000000  0.5411329300000001   0.1269695700000000  0.6161187200000000  0.7303609700000000   0.3877193800000000  0.7169846300000000  0.9588670700000000   0.7449195200000001  0.4236916600000000  0.3411419300000000   0.9304776200000000  0.4190582100000000  0.5851660200000000   0.5640057900000000  0.5019702600000000  0.7019339200000000   0.7449195200000001  0.5763083400000000  0.8411419300000000   0.4304776200000000  0.0809417900000000  0.0851660200000000   0.7550804799999999  0.0763083400000000  0.6588580700000000   0.5695223800000000  0.9190582100000000  0.9148339800000000   0.4359942100000000  0.4980297400000000  0.2980660800000000   0.1555503300000000  0.1266445600000000  0.0763151100000000   0.4359942100000000  0.5019702600000000  0.7980660800000000   0.3730304300000000  0.8838812800000000  0.2696390300000000   0.1269695700000000  0.3838812800000000  0.2303609700000000   0.1122806200000000  0.7830153700000000  0.0411329300000000   0.8444496700000000  0.8733554400000000  0.9236848900000000   0.3877193800000000  0.2830153700000000  0.4588670700000000   0.6555503300000001  0.3733554400000000  0.5763151100000000   0.8730304300000000  0.6161187200000000  0.7696390300000000   0.2550804800000000  0.4236916600000000  0.1588580700000000   0.5640057900000000  0.4980297400000000  0.2019339200000000   0.3444496700000000  0.6266445600000000  0.4236848900000000   0.5695223800000000  0.0809417900000000  0.4148339800000000   0.6122806199999999  0.7169846300000000  0.5411329300000001   0.6269695700000000  0.1161187200000000  0.7303609700000000   0.8877193800000001  0.2169846300000000  0.9588670700000000   0.2449195200000000  0.9236916600000000  0.3411419300000000   0.4304776200000000  0.9190582100000000  0.5851660200000000vasp-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     3 0.000 0.000 0.000