# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3b40210-e008-4900-bb9c-a6ed4986a39b/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 Li2SeO4 / R-3 (148) / materials id 4855](https://mdr.nims.go.jp/datasets/488aa7e9-b397-4543-9845-1c620c4a1886)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se   1.0    13.9960930000000001   -0.0000000200000000    0.0000000000000000    -6.9980464700000002   12.1209720999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3389492300000008 Li O Se  36  72  18Direct   0.1412812500000000  0.4542941300000000  0.7509891200000001   0.5457058699999999  0.6869871300000000  0.7509891200000001   0.3130128700000000  0.8587187500000000  0.7509891200000001   0.1920520900000000  0.2123725400000000  0.9156775400000000   0.7876274599999999  0.9796795400000000  0.9156775400000000   0.0203204600000000  0.8079479100000000  0.9156775400000000   0.4751156600000000  0.1250790700000000  0.7478996700000000   0.8749209300000000  0.3500365900000000  0.7478996700000000   0.6499634100000000  0.5248843399999998  0.7478996700000000   0.8582176800000000  0.5415875999999999  0.9187669900000000   0.4584124000000000  0.3166300800000000  0.9187669900000000   0.6833699200000001  0.1417823200000000  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0.0037921900000000  0.6786485300000000  0.2480289500000000   0.5393649899999999  0.1241426700000000  0.2284597300000000   0.8758573300000000  0.4152223600000000  0.2284597300000000   0.5847776400000000  0.4606350100000000  0.2284597300000000   0.1273016700000000  0.2091906600000000  0.1048736000000000   0.7908093400000000  0.9181109700000000  0.1048736000000000   0.2038869500000000  0.4579048600000000  0.2689661600000000   0.2087618100000000  0.0793154200000000  0.6022995000000000   0.0793154200000000  0.8705536100000000  0.3977005000000000   0.7912381900000001  0.9206845800000000  0.3977005000000000   0.1294463900000000  0.2087618100000000  0.3977005000000000   0.9206845800000000  0.1294463900000000  0.6022995000000000   0.2150635900000000  0.1036467700000000  0.2499781200000000   0.7849364100000000  0.8963532300000000  0.7500218800000000   0.1036467700000000  0.8885831800000000  0.7500218800000000   0.1114168200000000  0.2150635900000000  0.7500218800000000   0.9880181300000000  0.6584770099999999  0.5813622800000000   0.8963532300000000  0.1114168200000000  0.2499781200000000   0.8885831800000000  0.7849364100000000  0.2499781200000000   0.0119818700000000  0.3415229900000000  0.4186377200000000   0.6584770099999999  0.6704588600000000  0.4186377200000000   0.3295411400000000  0.9880181300000000  0.4186377200000000   0.7485557000000000  0.2060316600000000  0.4382069300000000   0.3415229900000000  0.3295411400000000  0.5813622800000000   0.6704588600000000  0.0119818700000000  0.5813622800000000   0.2060316600000000  0.4574760000000000  0.5617930700000000   0.5425240000000000  0.7485557000000000  0.5617930700000000   0.2514443000000000  0.7939683399999999  0.5617930700000000   0.7939683399999999  0.5425240000000000  0.4382069300000000   0.4574760000000000  0.2514443000000000  0.4382069300000000   0.8705536100000000  0.7912381900000001  0.6022995000000000   0.4689666400000000  0.1206015800000000  0.0831253900000000   0.6816983900000000  0.1356333100000000  0.5835412799999999   0.4539349200000000  0.3183016100000000  0.5835412799999999   0.8643666900000000  0.5460650800000000  0.5835412799999999   0.6516349400000000  0.5310333600000000  0.0831253900000000   0.8793984200000000  0.3483650600000000  0.0831253900000000   0.1356333100000000  0.4539349200000000  0.4164587200000000   0.3483650600000000  0.4689666400000000  0.9168746100000000   0.1206015800000000  0.6516349400000000  0.9168746100000000   0.5310333600000000  0.8793984200000000  0.9168746100000000   0.3183016100000000  0.8643666900000000  0.4164587200000000   0.5460650800000000  0.6816983900000000  0.4164587200000000   0.8022999800000000  0.7872682500000000  0.7497920499999999   0.0150317200000000  0.8022999800000000  0.2502079500000000   0.7872682500000000  0.9849682800000000  0.2502079500000000   0.1977000200000000  0.2127317500000000  0.2502079500000000   0.9849682800000000  0.1977000200000000  0.7497920499999999   0.2127317500000000  0.0150317200000000  0.7497920499999999vasp-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