# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21d1d942-16c4-48cd-a9a8-5ad5bc51fc72/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 Er3SiSe2O10F / Pnna (52) / materials id 555942](https://mdr.nims.go.jp/datasets/a894d958-eb1c-4e9c-ba63-b8f4e11ae6e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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 = 520.000000     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 Er Si Se O F   1.0     5.8115523800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.2549038299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2232188100000005 Er Si Se O F  12   4   8  40   4Direct   0.9309307300000000  0.6527599300000000  0.8862792600000000   0.0690692700000000  0.3472400700000000  0.1137207400000000   0.2500000000000000  0.5000000000000000  0.3736834000000000   0.7500000000000000  0.5000000000000000  0.6263166000000000   0.4309307300000000  0.6527599300000000  0.1137207400000000   0.4309307300000000  0.8472400700000000  0.3862792600000000   0.5690692700000000  0.1527599300000000  0.6137207400000000   0.7500000000000000  0.0000000000000000  0.8736834000000000   0.9309307300000000  0.8472400700000000  0.6137207400000000   0.0690692700000000  0.1527599300000000  0.3862792600000000   0.5690692700000000  0.3472400700000000  0.8862792600000000   0.2500000000000000  0.0000000000000000  0.1263166000000000   0.7500000000000000  0.0000000000000000  0.3577617600000000   0.2500000000000000  0.5000000000000000  0.8577617600000000   0.7500000000000000  0.5000000000000000  0.1422382400000000   0.2500000000000000  0.0000000000000000  0.6422382400000000   0.0314540900000000  0.1757232800000000  0.8845228900000000   0.9685459100000000  0.8242767200000000  0.1154771100000000   0.9685459100000000  0.6757232799999999  0.3845228900000000   0.5314540900000000  0.1757232800000000  0.1154771100000000   0.5314540900000000  0.3242767200000000  0.3845228900000000   0.4685459100000000  0.6757232799999999  0.6154771100000000   0.0314540900000000  0.3242767200000000  0.6154771100000000   0.4685459100000000  0.8242767200000000  0.8845228900000000   0.4803682800000000  0.9141003500000000  0.9863501600000000   0.9803682800000000  0.9141003500000000  0.0136498400000000   0.2294937200000000  0.0894126000000000  0.5529335100000000   0.0206536200000000  0.5277902100000000  0.7738748200000000   0.3732448700000000  0.2547177200000000  0.0312814600000000   0.7294937200000000  0.0894126000000000  0.4470664900000000   0.0196317200000000  0.0858996500000000  0.9863501600000000   0.7294937200000000  0.4105874000000000  0.0529335100000000   0.4793463800000000  0.0277902100000000  0.7261251799999999   0.9793463800000000  0.4722097900000000  0.2261251800000000   0.4793463800000000  0.4722097900000000  0.7738748200000000   0.8732448700000000  0.2547177200000000  0.9687185400000000   0.5196317200000000  0.0858996500000000  0.0136498400000000   0.8183188000000000  0.1387924800000000  0.7811794100000000   0.9803682800000000  0.5858996500000000  0.4863501600000000   0.1816812000000000  0.8612075200000000  0.2188205900000000   0.8732448700000000  0.2452822800000000  0.5312814600000000   0.7705062800000000  0.5894126000000000  0.0529335100000000   0.2294937200000000  0.4105874000000000  0.9470664900000000   0.1267551300000000  0.7547177200000000  0.4687185400000000   0.3732448700000000  0.2452822800000000  0.4687185400000000   0.5206536200000000  0.5277902100000000  0.2261251800000000   0.3183188000000000  0.3612075200000000  0.2811794100000000   0.7705062800000000  0.9105874000000000  0.4470664900000000   0.2705062800000000  0.9105874000000000  0.5529335100000000   0.3183188000000000  0.1387924800000000  0.2188205900000000   0.5206536200000000  0.9722097900000000  0.2738748200000000   0.1816812000000000  0.6387924800000000  0.2811794100000000   0.4803682800000000  0.5858996500000000  0.5136498400000000   0.0206536200000000  0.9722097900000000  0.7261251799999999   0.8183188000000000  0.3612075200000000  0.7188205900000000   0.6267551300000000  0.7547177200000000  0.5312814600000000   0.6816812000000000  0.8612075200000000  0.7811794100000000   0.5196317200000000  0.4141003500000000  0.4863501600000000   0.2705062800000000  0.5894126000000000  0.9470664900000000   0.1267551300000000  0.7452822800000001  0.0312814600000000   0.6816812000000000  0.6387924800000000  0.7188205900000000   0.0196317200000000  0.4141003500000000  0.5136498400000000   0.9793463800000000  0.0277902100000000  0.2738748200000000   0.6267551300000000  0.7452822800000001  0.9687185400000000   0.4349964100000000  0.2500000000000000  0.7500000000000000   0.9349964100000000  0.2500000000000000  0.2500000000000000   0.5650035900000000  0.7500000000000000  0.2500000000000000   0.0650035900000000  0.7500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     1     2 0.000 0.000 0.000