# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcffe70d-188c-4f82-ba28-30bea0c820a2/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 Er3Si3O10F / P2_1/c (14) / materials id 542038](https://mdr.nims.go.jp/datasets/40dd744c-7d80-4ea2-bee6-8d763d4c4d32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 F Si O   1.0     7.2626615399999999    0.0000000000000000    0.0012560100000000     0.0000000000000000   11.0242925300000003    0.0000000000000000    -5.9498685000000000    0.0000000000000000   10.1992376599999997 Er F Si O  12   4  12  40Direct   0.1943935200000000  0.5982063600000000  0.4958111600000000   0.8056064800000000  0.0982063600000000  0.0041888400000000   0.8056064800000000  0.4017936400000000  0.5041888400000001   0.1943935200000000  0.9017936400000000  0.9958111600000000   0.4019120200000000  0.7260128699999999  0.8108208800000000   0.5980879800000001  0.2260128700000000  0.6891791199999999   0.5980879800000001  0.2739871300000000  0.1891791200000000   0.4019120200000000  0.7739871300000000  0.3108208800000000   0.2559834900000000  0.9688676600000000  0.5186249900000000   0.7440165100000000  0.4688676600000000  0.9813750100000000   0.7440165100000000  0.0311323400000000  0.4813750100000000   0.2559834900000000  0.5311323400000000  0.0186249900000000   0.2416453400000000  0.7865449900000000  0.4392837000000000   0.7583546600000000  0.2865449900000000  0.0607163000000000   0.7583546600000000  0.2134550100000000  0.5607162999999999   0.2416453400000000  0.7134550100000000  0.9392837000000001   0.7137380600000001  0.9122173500000000  0.7412007199999999   0.2862619400000000  0.4122173500000000  0.7587992800000000   0.2862619400000000  0.0877826500000000  0.2587992800000000   0.7137380600000001  0.5877826500000001  0.2412007200000000   0.8768662000000000  0.7572014400000000  0.1083012800000000   0.1231338000000000  0.2572014400000000  0.3916987200000000   0.1231338000000000  0.2427985600000000  0.8916987199999999   0.8768662000000000  0.7427985600000000  0.6083012800000001   0.7127905800000001  0.9658413900000000  0.2083391200000000   0.2872094200000000  0.4658413900000000  0.2916608800000000   0.2872094200000000  0.0341586100000000  0.7916608800000000   0.7127905800000001  0.5341586100000000  0.7083391200000000   0.3522946300000000  0.9755926900000000  0.3642117400000000   0.6477053699999999  0.4755926900000000  0.1357882600000000   0.6477053699999999  0.0244073100000000  0.6357882600000000   0.3522946300000000  0.5244073100000000  0.8642117400000000   0.8515134100000000  0.9486343900000000  0.8945564800000000   0.1484865900000000  0.4486343900000000  0.6054435200000000   0.1484865900000000  0.0513656100000000  0.1054435200000000   0.8515134100000000  0.5513656100000000  0.3945564800000000   0.4811465500000000  0.8553385000000000  0.6963930300000001   0.5188534499999999  0.3553385000000000  0.8036069700000000   0.5188534499999999  0.1446615000000000  0.3036069700000000   0.4811465500000000  0.6446615000000000  0.1963930300000000   0.8862831000000000  0.6808641200000001  0.2320275100000000   0.1137169000000000  0.1808641200000000  0.2679724900000000   0.1137169000000000  0.3191358800000000  0.7679724900000000   0.8862831000000000  0.8191358800000000  0.7320275100000000   0.7119953400000000  0.6794835000000000  0.9800329100000000   0.2880046600000000  0.1794835000000000  0.5199670900000000   0.2880046600000000  0.3205165000000000  0.0199670900000000   0.7119953400000000  0.8205165000000000  0.4800329100000000   0.1063103600000000  0.7756651700000000  0.1186664100000000   0.8936896400000000  0.2756651700000000  0.3813335900000000   0.8936896400000000  0.2243348300000000  0.8813335900000000   0.1063103600000000  0.7243348300000000  0.6186664100000000   0.8018381200000000  0.8961350100000000  0.1193601600000000   0.1981618800000000  0.3961350100000000  0.3806398400000000   0.1981618800000000  0.1038649900000000  0.8806398400000000   0.8018381200000000  0.6038649899999999  0.6193601600000000   0.5023493000000000  0.6036406000000001  0.6914812400000000   0.4976507000000000  0.1036406000000000  0.8085187600000000   0.4976507000000000  0.3963594000000000  0.3085187600000000   0.5023493000000000  0.8963594000000000  0.1914812400000000   0.8990140700000000  0.9803870800000000  0.3631821600000000   0.1009859300000000  0.4803870800000000  0.1368178400000000   0.1009859300000000  0.0196129200000000  0.6368178400000000   0.8990140700000000  0.5196129199999999  0.8631821600000000   0.3468887700000000  0.5941464800000000  0.3719931400000000   0.6531112299999999  0.0941464800000000  0.1280068600000000   0.6531112299999999  0.4058535200000000  0.6280068599999999   0.3468887700000000  0.9058535200000000  0.8719931400000001vasp-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     2     2 0.000 0.000 0.000