# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0154ba98-23c2-4859-9759-3c00f046f4b5/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 LiSc(SiO3)2 / P2_1/c (14) / materials id 6099](https://mdr.nims.go.jp/datasets/6af3ab57-096e-49fb-b17b-a89cf596d8fc)

## 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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 Si Sc   1.0     9.3823743299999993    0.0000000000000000   -0.0418208700000000     0.0000000000000000    8.9707023100000001    0.0000000000000000    -1.0914604200000000    0.0000000000000000    5.2294398500000003 Li O Si Sc   4  24   8   4Direct   0.2477486000000000  0.0012319200000000  0.0118940600000000   0.2477486000000000  0.4987680800000000  0.5118940599999999   0.7522514000000000  0.9987680799999999  0.9881059400000000   0.7522514000000000  0.5012319200000002  0.4881059400000000   0.6025793100000000  0.2209538400000000  0.5828036400000001   0.6025793100000000  0.2790461600000000  0.0828036400000000   0.3974206900000000  0.7790461600000000  0.4171963600000000   0.3974206900000000  0.7209538400000000  0.9171963600000000   0.6261790800000000  0.4950242100000000  0.7576649200000000   0.3738209200000000  0.9950242100000000  0.7423350799999999   0.3738209200000000  0.5049757900000000  0.2423350800000000   0.6261790800000000  0.0049757900000000  0.2576649200000000   0.8710002999999999  0.6678289600000000  0.7003059800000000   0.1289997000000000  0.1678289600000000  0.7996940200000000   0.1289997000000000  0.3321710400000000  0.2996940200000000   0.8710002999999999  0.8321710400000000  0.2003059800000000   0.1194457300000000  0.4983645500000000  0.7896133900000000   0.8805542700000000  0.9983645500000000  0.7103866100000000   0.8805542700000000  0.5016354500000000  0.2103866100000000   0.1194457300000000  0.0016354500000000  0.2896133900000000   0.1091797800000000  0.7373332600000000  0.5188847900000000   0.8908202199999999  0.2373332600000000  0.9811152100000000   0.8908202199999999  0.2626667400000000  0.4811152100000000   0.1091797800000000  0.7626667400000000  0.0188847900000000   0.3704305700000000  0.3353082100000000  0.7241198300000000   0.6295694300000000  0.8353082100000000  0.7758801700000000   0.6295694300000000  0.6646917900000000  0.2758801700000000   0.3704305700000000  0.1646917900000000  0.2241198300000000   0.5501235300000000  0.3363591100000000  0.7849790400000000   0.4498764700000000  0.8363591100000000  0.7150209599999999   0.4498764700000000  0.6636408899999999  0.2150209600000000   0.5501235300000000  0.1636408900000000  0.2849790400000000   0.0501569800000000  0.8366469400000001  0.2595064600000000   0.9498430200000000  0.3366469400000000  0.2404935400000000   0.9498430200000000  0.1633530600000000  0.7404935400000000   0.0501569800000000  0.6633530599999999  0.7595064600000000   0.2507830400000000  0.1440174400000000  0.5138062500000000   0.7492169600000000  0.6440174400000001  0.9861937500000000   0.7492169600000000  0.8559825599999999  0.4861937500000000   0.2507830400000000  0.3559825600000000  0.0138062500000000vasp-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     4 0.000 0.000 0.000