# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28630720-98d8-4a59-92f3-c9bcb980df63/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 K2(MoSe6)3 / P2_1 (4) / materials id 542749](https://mdr.nims.go.jp/datasets/245834d8-d0a7-432f-8d92-6986cf15c53f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 291.959200     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 Mo Se K   1.0    10.3317026399999996    0.0000000000000000    0.0472248700000000     0.0000000000000000   12.5706290400000000    0.0000000000000000    -4.7028437900000002    0.0000000000000000    9.3988840600000003 Mo Se K   6  36   4Direct   0.0908150600000000  0.2310602600000000  0.4957325200000000   0.9091849400000001  0.7310602600000000  0.5042674800000000   0.2469923900000000  0.2398807500000000  0.3428027100000000   0.7530076100000000  0.7398807500000000  0.6571972900000000   0.9506760600000000  0.2510716200000000  0.2046922600000000   0.0493239400000000  0.7510716200000001  0.7953077400000000   0.1050731600000000  0.3934253800000000  0.3691252400000000   0.8949268400000000  0.8934253800000000  0.6308747600000000   0.0893149900000000  0.1547135900000000  0.7298561200000000   0.9106850100000000  0.6547135900000001  0.2701438800000000   0.1064729600000000  0.3403951900000000  0.7098939700000000   0.8935270399999999  0.8403951900000000  0.2901060300000000   0.1194142900000000  0.9140550000000001  0.3148029400000000   0.8805857100000000  0.4140550000000000  0.6851970600000000   0.9084285100000000  0.0974223800000000  0.3388075700000000   0.0915714900000000  0.5974223800000000  0.6611924300000001   0.8137170400000000  0.2610325500000000  0.3646433200000000   0.1862829600000000  0.7610325500000000  0.6353566800000000   0.1103528700000000  0.2850609300000000  0.0746734500000000   0.8896471300000000  0.7850609300000000  0.9253265500000000   0.0960613500000000  0.1082587800000000  0.1501352700000000   0.9039386500000000  0.6082587800000000  0.8498647300000000   0.2650659400000000  0.0852959500000000  0.5094259400000001   0.7349340600000001  0.5852959500000000  0.4905740600000000   0.3727025100000000  0.2518404600000000  0.6184930399999999   0.6272974900000000  0.7518404599999999  0.3815069600000000   0.8343080700000001  0.4346243900000000  0.1096859300000000   0.1656919300000000  0.9346243900000000  0.8903140700000000   0.5903806000000000  0.4246010100000000  0.9303438200000000   0.4096194000000000  0.9246010099999999  0.0696561800000000   0.4310965300000000  0.9619953000000000  0.3024969800000000   0.5689034700000000  0.4619953000000000  0.6975030200000000   0.4722340500000000  0.1515640900000000  0.3337599600000000   0.5277659500000000  0.6515640899999999  0.6662400399999999   0.7223381400000000  0.1934719000000000  0.9736448200000000   0.2776618600000000  0.6934719000000000  0.0263551800000000   0.7679461100000000  0.0044988300000000  0.9883110899999999   0.2320538900000000  0.5044988300000000  0.0116889100000000   0.4539828300000000  0.4241672500000000  0.1596961700000000   0.5460171700000001  0.9241672500000000  0.8403038300000000   0.4486247800000000  0.3809309100000000  0.3788716400000000   0.5513752199999999  0.8809309100000000  0.6211283599999999   0.2637222800000000  0.6521877800000000  0.3324578400000000   0.7362777200000000  0.1521877800000000  0.6675421600000000   0.4170985500000000  0.1838456600000000  0.9968688100000000   0.5829014500000000  0.6838456600000000  0.0031311900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 291.959200     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