# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e13b818-f7a7-43c1-beb5-7734ad1c51df/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 / P2_1/c (14) / materials id 16993](https://mdr.nims.go.jp/datasets/ad5ea2d1-ba6a-486a-8070-c6a9d6aa5f52)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 O Si Er   1.0     8.9759343900000008    0.0000000000000000   -0.1024304500000000     0.0000000000000000    6.7363329399999996    0.0000000000000000    -1.6179535500000000    0.0000000000000000    6.4068743599999998 O Si Er  20   4   8Direct   0.1125709600000000  0.1184815500000000  0.9355877000000000   0.8874290400000000  0.6184815500000000  0.5644123000000000   0.8874290400000000  0.8815184500000000  0.0644123000000000   0.1125709600000000  0.3815184500000000  0.4355877000000000   0.3953341700000000  0.7090777400000000  0.5128826100000000   0.6046658300000001  0.2090777400000000  0.9871173900000000   0.6046658300000001  0.2909222600000000  0.4871173900000000   0.3953341700000000  0.7909222600000000  0.0128826100000000   0.1124888600000000  0.8623104900000000  0.4881363900000000   0.8875111400000000  0.3623104900000000  0.0118636100000000   0.8875111400000000  0.1376895100000000  0.5118636100000000   0.1124888600000000  0.6376895100000000  0.9881363900000000   0.2898187700000000  0.4288662200000000  0.8283903300000000   0.7101812300000000  0.9288662200000000  0.6716096700000000   0.7101812300000000  0.5711337800000000  0.1716096700000000   0.2898187700000000  0.0711337800000000  0.3283903300000000   0.3735425400000000  0.4441868300000000  0.2168632600000000   0.6264574600000000  0.9441868300000000  0.2831367400000000   0.6264574600000000  0.5558131700000000  0.7831367400000000   0.3735425400000000  0.0558131700000000  0.7168632600000000   0.2990907700000000  0.9084543899999999  0.5210210199999998   0.7009092299999999  0.4084543900000000  0.9789789800000001   0.7009092299999999  0.0915456100000000  0.4789789800000000   0.2990907700000000  0.5915456100000001  0.0210210200000000   0.9702624100000000  0.8761733200000000  0.7681821200000000   0.0297375900000000  0.3761733200000000  0.7318178799999999   0.0297375900000000  0.1238266800000000  0.2318178800000000   0.9702624100000000  0.6238266800000001  0.2681821200000000   0.3689737400000000  0.3604956500000000  0.5453969700000000   0.6310262600000001  0.8604956500000001  0.9546030300000000   0.6310262600000001  0.6395043499999999  0.4546030300000000   0.3689737400000000  0.1395043500000000  0.0453969700000000vasp-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     3 0.000 0.000 0.000