# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df87d8a1-c198-424d-a69a-c6c98abac009/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 Y2Si2O7 / Pnma (62) / materials id 17404](https://mdr.nims.go.jp/datasets/116ba1b7-c511-4030-9835-00c08ed124f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y   1.0    13.6187686800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1208013700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0269110899999996 O Si Y  28   8   8Direct   0.1019040200000000  0.2500000000000000  0.3459774000000000   0.8980959800000000  0.7500000000000000  0.6540226000000000   0.6019040200000000  0.2500000000000000  0.1540226000000000   0.3980959800000000  0.7500000000000000  0.8459774000000000   0.0479621300000000  0.4207852600000000  0.7926422600000000   0.9520378700000000  0.9207852599999999  0.2073577400000000   0.5479621299999999  0.4207852600000000  0.7073577400000000   0.4520378700000000  0.9207852599999999  0.2926422600000000   0.0479621300000000  0.0792147400000000  0.7926422600000000   0.9520378700000000  0.5792147400000001  0.2073577400000000   0.5479621299999999  0.0792147400000000  0.7073577400000000   0.4520378700000000  0.5792147400000001  0.2926422600000000   0.9200837500000000  0.2500000000000000  0.5626096800000000   0.0799162500000000  0.7500000000000000  0.4373903200000000   0.4200837500000000  0.2500000000000000  0.9373903200000000   0.5799162500000000  0.7500000000000000  0.0626096800000000   0.7335919200000001  0.5838786600000000  0.9906810700000001   0.2664080800000000  0.0838786600000000  0.0093189300000000   0.2335919200000000  0.5838786600000000  0.5093189299999998   0.7664080799999999  0.0838786600000000  0.4906810700000000   0.7335919200000001  0.9161213400000000  0.9906810700000001   0.2664080800000000  0.4161213400000000  0.0093189300000000   0.2335919200000000  0.9161213400000000  0.5093189299999998   0.7664080799999999  0.4161213400000000  0.4906810700000000   0.6553751600000000  0.7500000000000000  0.5637226200000001   0.3446248400000000  0.2500000000000000  0.4362773800000000   0.1553751600000000  0.7500000000000000  0.9362773800000000   0.8446248400000000  0.2500000000000000  0.0637226200000000   0.0416688400000000  0.2500000000000000  0.6251134800000000   0.9583311600000000  0.7500000000000000  0.3748865200000000   0.5416688400000000  0.2500000000000000  0.8748865200000000   0.4583311600000000  0.7500000000000000  0.1251134800000000   0.8177453600000000  0.2500000000000000  0.3770773600000000   0.1822546400000000  0.7500000000000000  0.6229226400000001   0.3177453600000000  0.2500000000000000  0.1229226400000000   0.6822546400000000  0.7500000000000000  0.8770773600000000   0.6251425100000000  0.5107303800000000  0.3380703500000000   0.3748574900000000  0.0107303800000000  0.6619296500000000   0.1251425100000000  0.5107303800000000  0.1619296500000000   0.8748574900000000  0.0107303800000000  0.8380703500000000   0.6251425100000000  0.9892696200000000  0.3380703500000000   0.3748574900000000  0.4892696200000000  0.6619296500000000   0.1251425100000000  0.9892696200000000  0.1619296500000000   0.8748574900000000  0.4892696200000000  0.8380703500000000vasp-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     1     2     4 0.000 0.000 0.000