# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8768f1ce-47c0-4ba9-9f66-edd8e1570876/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 KNaLi2(SO4)2 / P2_12_12_1 (19) / materials id 14484](https://mdr.nims.go.jp/datasets/7a1d3b80-004f-4db9-a619-7fa9b83aa06d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 O Na S K   1.0     4.9240789100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7724747399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.9606728000000011 Li O Na S K   8  32   4   8   4Direct   0.0066344300000000  0.7456723100000000  0.9096665400000000   0.5066344300000001  0.7543276900000000  0.0903334600000000   0.9933655700000000  0.2456723100000000  0.5903334600000000   0.4933655700000000  0.2543276900000000  0.4096665400000000   0.0360687100000000  0.1007886800000000  0.8603713700000000   0.5360687100000000  0.3992113200000000  0.1396286300000000   0.9639312900000000  0.6007886800000000  0.6396286300000000   0.4639312900000000  0.8992113200000000  0.3603713700000000   0.1949929100000000  0.4625632000000000  0.5764416600000000   0.6949929100000001  0.0374368000000000  0.4235583400000000   0.8050070900000000  0.9625632000000000  0.9235583400000000   0.3050070900000000  0.5374368000000000  0.0764416600000000   0.5179244200000002  0.4301501400000000  0.4814437000000000   0.0179244200000000  0.0698498600000000  0.5185563000000000   0.4820755800000000  0.9301501400000000  0.0185563000000000   0.9820755799999999  0.5698498599999999  0.9814437000000000   0.6322570800000000  0.6096907600000000  0.5811004200000001   0.1322570800000000  0.8903092400000000  0.4188995800000000   0.3677429200000000  0.1096907600000000  0.9188995799999999   0.8677429200000000  0.3903092400000000  0.0811004200000000   0.6079202200000000  0.2990433600000000  0.5956489100000000   0.1079202200000000  0.2009566400000000  0.4043510900000000   0.3920797800000000  0.7990433600000000  0.9043510900000000   0.8920797800000000  0.7009566400000000  0.0956489100000000   0.6319812000000000  0.3797155300000000  0.3317011700000000   0.1319812000000000  0.1202844700000000  0.6682988300000000   0.3680188000000000  0.8797155300000000  0.1682988300000000   0.8680188000000000  0.6202844700000000  0.8317011700000000   0.8683878300000000  0.3086300500000000  0.8283929000000000   0.3683878300000000  0.1913699500000000  0.1716071000000000   0.1316121700000000  0.8086300500000000  0.6716071000000000   0.6316121699999999  0.6913699500000000  0.3283929000000000   0.2685756500000000  0.4681039400000000  0.7898074800000000   0.7685756500000001  0.0318960600000000  0.2101925200000000   0.7314243499999999  0.9681039400000000  0.7101925200000000   0.2314243500000000  0.5318960600000000  0.2898074800000000   0.8497297100000000  0.4717429500000000  0.7203243699999999   0.3497297100000000  0.0282570500000000  0.2796756300000000   0.1502702900000000  0.9717429500000000  0.7796756300000001   0.6502702899999999  0.5282570500000000  0.2203243700000000   0.0162730800000000  0.2518621600000000  0.2749738300000000   0.9837269199999999  0.7518621599999999  0.2250261700000000   0.4837269200000000  0.7481378400000001  0.7749738300000000   0.5162730800000002  0.2481378400000000  0.7250261700000000   0.9673948800000000  0.4669405400000000  0.7923228099999999   0.5326051199999999  0.5330594600000000  0.2923228100000000   0.4673948800000000  0.0330594600000000  0.2076771900000000   0.0326051200000000  0.9669405400000000  0.7076771900000001   0.0092731900000000  0.5492726900000000  0.0589068700000000   0.5092731900000000  0.9507273100000000  0.9410931300000001   0.9907268100000000  0.0492726900000000  0.4410931300000000   0.4907268100000000  0.4507273100000000  0.5589068699999999   0.4984985200000000  0.9453242600000000  0.5719548300000000   0.9984985199999999  0.5546757400000000  0.4280451700000000   0.5015014800000002  0.4453242600000000  0.9280451700000000   0.0015014800000000  0.0546757400000000  0.0719548300000000vasp-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     4     3     1 0.000 0.000 0.000