# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2193dbe-67a8-4503-8e9e-cf70b949c8f6/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 LiEr2S2O8F3 / Pbcn (60) / materials id 555002](https://mdr.nims.go.jp/datasets/240f4a6e-208f-4817-bb19-cb47229bc357)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Er S O F   1.0    14.5591866299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3097892800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0605130799999998 Li Er S O F   4   8   8  32  12Direct   0.5000000000000000  0.6303141400000001  0.2500000000000000   0.0000000000000000  0.1303141400000000  0.2500000000000000   0.5000000000000000  0.3696858600000000  0.7500000000000000   0.0000000000000000  0.8696858600000000  0.7500000000000000   0.1004026700000000  0.6076239100000000  0.1331086400000000   0.3995973300000000  0.8923760900000000  0.6331086400000000   0.8995973300000000  0.6076239100000000  0.3668913600000000   0.1004026700000000  0.3923760900000000  0.6331086400000000   0.6004026700000000  0.8923760900000000  0.8668913600000000   0.6004026700000000  0.1076239100000000  0.3668913600000000   0.8995973300000000  0.3923760900000000  0.8668913600000000   0.3995973300000000  0.1076239100000000  0.1331086400000000   0.6642804400000000  0.3939527800000000  0.0070890600000000   0.6642804400000000  0.6060472200000000  0.5070890600000000   0.8357195600000000  0.8939527800000000  0.0070890600000000   0.1642804400000000  0.1060472200000000  0.9929109400000000   0.8357195600000000  0.1060472200000000  0.5070890600000000   0.1642804400000000  0.8939527800000000  0.4929109400000000   0.3357195600000000  0.6060472200000000  0.9929109400000000   0.3357195600000000  0.3939527800000000  0.4929109400000000   0.2448594400000000  0.4385744500000000  0.5640648300000000   0.3869976000000000  0.5958942000000000  0.4726626300000000   0.3869976000000000  0.4041058000000000  0.9726626300000000   0.1096271700000000  0.2421583600000000  0.1086713600000000   0.7551405600000000  0.4385744500000000  0.9359351700000000   0.2448594400000000  0.5614255500000001  0.0640648300000000   0.2551405600000000  0.0614255500000000  0.0640648300000000   0.7448594399999999  0.0614255500000000  0.4359351700000000   0.1096271700000000  0.7578416400000000  0.6086713600000000   0.8235705300000000  0.2116980900000000  0.6679584599999999   0.7448594399999999  0.9385744499999999  0.9359351700000000   0.1130024000000000  0.9041058000000000  0.9726626300000000   0.6764294700000000  0.7116980900000001  0.6679584599999999   0.3235705300000000  0.7116980900000001  0.8320415400000000   0.6130024000000001  0.4041058000000000  0.5273373700000000   0.6096271700000000  0.7421583600000000  0.3913286400000000   0.3235705300000000  0.2883019100000000  0.3320415400000000   0.6764294700000000  0.2883019100000000  0.1679584600000000   0.2551405600000000  0.9385744499999999  0.5640648300000000   0.7551405600000000  0.5614255500000001  0.4359351700000000   0.3903728300000000  0.2578416400000000  0.6086713600000000   0.8235705300000000  0.7883019099999999  0.1679584600000000   0.1764294700000000  0.2116980900000000  0.8320415400000000   0.8903728300000000  0.2421583600000000  0.3913286400000000   0.6096271700000000  0.2578416400000000  0.8913286400000000   0.6130024000000001  0.5958942000000000  0.0273373700000000   0.1130024000000000  0.0958942000000000  0.4726626300000000   0.3903728300000000  0.7421583600000000  0.1086713600000000   0.8869975999999999  0.9041058000000000  0.5273373700000000   0.1764294700000000  0.7883019099999999  0.3320415400000000   0.8869975999999999  0.0958942000000000  0.0273373700000000   0.8903728300000000  0.7578416400000000  0.8913286400000000   0.4494522100000000  0.0342834700000000  0.8746259000000001   0.4494522100000000  0.9657165300000000  0.3746259000000000   0.5505477900000000  0.9657165300000000  0.1253741000000000   0.5000000000000000  0.6735649300000000  0.7500000000000000   0.5505477900000000  0.0342834700000000  0.6253740999999999   0.0505477900000000  0.5342834700000000  0.8746259000000001   0.5000000000000000  0.3264350700000000  0.2500000000000000   0.9494522100000000  0.5342834700000000  0.6253740999999999   0.0000000000000000  0.8264350700000000  0.2500000000000000   0.0505477900000000  0.4657165300000000  0.3746259000000000   0.0000000000000000  0.1735649300000000  0.7500000000000000   0.9494522100000000  0.4657165300000000  0.1253741000000000vasp-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     1     3     2 0.000 0.000 0.000