# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9525ecfe-339e-42d6-90b4-2769b97feb00/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 Li2Mg2(SO4)3 / Pbcn (60) / materials id 14646](https://mdr.nims.go.jp/datasets/1495bfc6-a023-4dbd-abf7-54db038cf387)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Mg S   1.0    12.1541949599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5520334899999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7130160900000000 Li O Mg S   8  48   8  12Direct   0.6807749200000000  0.2855746200000000  0.7770272600000000   0.3192250800000000  0.2855746200000000  0.7229727400000000   0.8192250800000000  0.2144253800000000  0.2770272600000000   0.1807749200000000  0.2144253800000000  0.2229727400000000   0.3192250800000000  0.7144253800000000  0.2229727400000000   0.6807749200000000  0.7144253800000000  0.2770272600000000   0.1807749200000000  0.7855746200000000  0.7229727400000000   0.8192250800000000  0.7855746200000000  0.7770272600000000   0.6819085899999999  0.3328088500000000  0.2571968500000000   0.7769417300000000  0.1699698200000000  0.4850857000000000   0.2230582700000000  0.1699698200000000  0.0149143000000000   0.7230582700000000  0.3300301800000000  0.9850857000000000   0.2769417300000000  0.3300301800000000  0.5149143000000000   0.2230582700000000  0.8300301800000001  0.5149143000000000   0.7769417300000000  0.8300301800000001  0.9850857000000000   0.2769417300000000  0.6699698199999999  0.0149143000000000   0.7230582700000000  0.6699698199999999  0.4850857000000000   0.9645999000000000  0.1483041000000000  0.5688321199999999   0.0354001000000000  0.1483041000000000  0.9311678800000001   0.5354000999999999  0.3516959000000000  0.0688321200000000   0.4645999000000000  0.3516959000000000  0.4311678800000000   0.0354001000000000  0.8516959000000000  0.4311678800000000   0.9645999000000000  0.8516959000000000  0.0688321200000000   0.4645999000000000  0.6483041000000000  0.9311678800000001   0.5354000999999999  0.6483041000000000  0.5688321199999999   0.8180914100000000  0.1671911500000000  0.7571968500000000   0.1819085900000000  0.8328088499999999  0.2428031500000000   0.3180914100000000  0.3328088500000000  0.2428031500000000   0.5788832900000001  0.1512460500000000  0.6682590700000000   0.4211167100000000  0.1512460500000000  0.8317409300000000   0.9211167099999999  0.3487539500000000  0.1682590700000000   0.0788832900000000  0.3487539500000000  0.3317409300000000   0.4211167100000000  0.8487539500000000  0.3317409300000000   0.5788832900000001  0.8487539500000000  0.1682590700000000   0.0788832900000000  0.6512460500000000  0.8317409300000000   0.9211167099999999  0.6512460500000000  0.6682590700000000   0.5627061700000000  0.9533768300000000  0.8593586800000000   0.4372938300000000  0.9533768300000000  0.6406413200000001   0.9372938300000000  0.5466231699999999  0.3593586800000000   0.0627061700000000  0.5466231699999999  0.1406413200000000   0.4372938300000000  0.0466231700000000  0.1406413200000000   0.5627061700000000  0.0466231700000000  0.3593586800000000   0.0627061700000000  0.4533768300000000  0.6406413200000001   0.9372938300000000  0.4533768300000000  0.8593586800000000   0.6601224400000000  0.4322645600000000  0.6075447500000000   0.3398775600000000  0.4322645600000000  0.8924552500000000   0.8398775600000000  0.0677354400000000  0.1075447500000000   0.1601224400000000  0.0677354400000000  0.3924552500000000   0.3398775600000000  0.5677354400000000  0.3924552500000000   0.6601224400000000  0.5677354400000000  0.1075447500000000   0.1601224400000000  0.9322645600000000  0.8924552500000000   0.8398775600000000  0.9322645600000000  0.6075447500000000   0.6819085899999999  0.6671911500000001  0.7571968500000000   0.3180914100000000  0.6671911500000001  0.7428031500000001   0.8180914100000000  0.8328088499999999  0.2571968500000000   0.1819085900000000  0.1671911500000000  0.7428031500000001   0.3893349500000000  0.2460793700000000  0.0414245500000000   0.6106650499999999  0.2460793700000000  0.4585754500000000   0.8893349500000000  0.2539206300000000  0.9585754500000000   0.1106650500000000  0.2539206300000000  0.5414245500000000   0.3893349500000000  0.7539206300000000  0.5414245500000000   0.6106650499999999  0.7539206300000000  0.9585754500000000   0.1106650500000000  0.7460793700000000  0.0414245500000000   0.8893349500000000  0.7460793700000000  0.4585754500000000   0.5000000000000000  0.9529512999999999  0.2500000000000000   0.0000000000000000  0.5470487000000002  0.7500000000000000   0.6484857200000000  0.6049474400000000  0.6046579000000001   0.0000000000000000  0.4529513000000000  0.2500000000000000   0.5000000000000000  0.0470487000000000  0.7500000000000000   0.3515142800000000  0.6049474400000000  0.8953421000000000   0.8515142800000000  0.8950525600000000  0.1046579000000000   0.1484857200000000  0.8950525600000000  0.3953421000000000   0.3515142800000000  0.3950525600000000  0.3953421000000000   0.6484857200000000  0.3950525600000000  0.1046579000000000   0.1484857200000000  0.1049474400000000  0.8953421000000000   0.8515142800000000  0.1049474400000000  0.6046579000000001vasp-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     2 0.000 0.000 0.000