# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3a81e1f-b574-4fe5-85ee-aab5037ddd6e/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 Er2SiO5 / C2/c (15) / materials id 555983](https://mdr.nims.go.jp/datasets/2cb20401-8e38-49c3-8fe7-d9d518f419a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>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 Si O   1.0    14.3328028700000001    0.0000000000000000    0.0247166200000000     0.0000000000000000    6.6358286800000004    0.0000000000000000    -5.4770584299999996    0.0000000000000000    8.6451913800000000 Er Si O  16   8  40Direct   0.1397248900000000  0.3725323600000000  0.8343791300000000   0.0358950700000000  0.7435292600000001  0.9638089300000000   0.8602751100000000  0.6274676400000000  0.1656208700000000   0.1397248900000000  0.6274676400000000  0.3343791300000000   0.8602751100000000  0.3725323600000000  0.6656208699999999   0.9641049300000000  0.2564707400000000  0.0361910700000000   0.0358950700000000  0.2564707400000000  0.4638089300000000   0.9641049300000000  0.7435292600000001  0.5361910700000000   0.6397248900000000  0.8725323600000000  0.8343791300000000   0.5358950700000000  0.2435292600000000  0.9638089300000000   0.3602751100000000  0.1274676400000000  0.1656208700000000   0.6397248900000000  0.1274676400000000  0.3343791300000000   0.3602751100000000  0.8725323600000000  0.6656208699999999   0.4641049300000000  0.7564707400000000  0.0361910700000000   0.5358950700000000  0.7564707400000000  0.4638089300000000   0.4641049300000000  0.2435292600000000  0.5361910700000000   0.1823258100000000  0.0918653500000000  0.3085714300000000   0.8176741900000000  0.9081346500000000  0.6914285700000000   0.3176741900000000  0.5918653500000000  0.1914285700000000   0.6823258100000000  0.4081346500000000  0.8085714300000000   0.6823258100000000  0.5918653500000000  0.3085714300000000   0.3176741900000000  0.4081346500000000  0.6914285700000000   0.8176741900000000  0.0918653500000000  0.1914285700000000   0.1823258100000000  0.9081346500000000  0.8085714300000000   0.7014259800000000  0.8516376800000001  0.6742805500000000   0.8820812500000000  0.2919422100000000  0.1804938800000000   0.5880154300000000  0.5003761900000000  0.6401749299999999   0.7984562200000000  0.9319471300000000  0.0576035400000000   0.2985740200000000  0.1483623200000000  0.3257194500000000   0.0183724800000000  0.5971092600000000  0.3987096300000000   0.2014259800000000  0.6483623199999999  0.1742805500000000   0.8820812500000000  0.7080577900000000  0.6804938800000000   0.2015437800000000  0.0680528700000000  0.9423964600000000   0.0183724800000000  0.4028907400000000  0.8987096300000000   0.9816275200000000  0.5971092600000000  0.1012903700000000   0.9119845700000000  0.0003761900000000  0.8598250700000000   0.1179187500000000  0.7080577900000000  0.8195061200000000   0.2015437800000000  0.9319471300000000  0.4423964600000000   0.0880154300000000  0.9996238100000000  0.1401749300000000   0.7985740200000000  0.3516376800000000  0.8257194500000000   0.4119845700000000  0.4996238100000000  0.3598250700000000   0.9816275200000000  0.4028907400000000  0.6012903700000001   0.1179187500000000  0.2919422100000000  0.3195061200000000   0.7984562200000000  0.0680528700000000  0.5576035400000000   0.2014259800000000  0.3516376800000000  0.6742805500000000   0.3820812500000000  0.7919422100000000  0.1804938800000000   0.0880154300000000  0.0003761900000000  0.6401749299999999   0.2984562200000000  0.4319471300000000  0.0576035400000000   0.7985740200000000  0.6483623199999999  0.3257194500000000   0.5183724800000000  0.0971092600000000  0.3987096300000000   0.7014259800000000  0.1483623200000000  0.1742805500000000   0.3820812500000000  0.2080577900000000  0.6804938800000000   0.7015437800000000  0.5680528700000000  0.9423964600000000   0.5183724800000000  0.9028907400000000  0.8987096300000000   0.4816275200000000  0.0971092600000000  0.1012903700000000   0.4119845700000000  0.5003761900000000  0.8598250700000000   0.6179187500000001  0.2080577900000000  0.8195061200000000   0.7015437800000000  0.4319471300000000  0.4423964600000000   0.5880154300000000  0.4996238100000000  0.1401749300000000   0.2985740200000000  0.8516376800000001  0.8257194500000000   0.9119845700000000  0.9996238100000000  0.3598250700000000   0.4816275200000000  0.9028907400000000  0.6012903700000001   0.6179187500000001  0.7919422100000000  0.3195061200000000   0.2984562200000000  0.5680528700000000  0.5576035400000000vasp-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     2     3     2 0.000 0.000 0.000