# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7707fa19-5bc7-46b3-95ac-5fab6e223340/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 / P2_1/m (11) / materials id 561531](https://mdr.nims.go.jp/datasets/dd39179e-d8bf-4b6f-9c8f-420a048ea28c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Y Si O   1.0     5.0640125899999999    0.0000000000000000    0.0028174800000000     0.0000000000000000    8.0050029100000000    0.0000000000000000    -2.1643108400000002    0.0000000000000000    7.0347526800000004 Y Si O   4   4  14Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5253722400000000  0.7500000000000000  0.1066216600000000   0.8996640400000000  0.2500000000000000  0.3182021800000000   0.4746277600000000  0.2500000000000000  0.8933783400000000   0.1003359600000000  0.7500000000000000  0.6817978200000000   0.2542398800000000  0.7500000000000000  0.9151710400000000   0.8170089100000000  0.7500000000000000  0.0567422700000000   0.9211473500000000  0.5800280400000000  0.6698783500000001   0.3208015700000000  0.7500000000000000  0.5602801300000000   0.5364328900000002  0.0775892400000000  0.7975447300000000   0.7457601200000000  0.2500000000000000  0.0848289600000000   0.0788526500000000  0.0800280400000000  0.3301216500000000   0.6791984300000000  0.2500000000000000  0.4397198700000000   0.1829910900000000  0.2500000000000000  0.9432577300000000   0.4635671100000000  0.9224107600000000  0.2024552700000000   0.0788526500000000  0.4199719600000000  0.3301216500000000   0.5364328900000002  0.4224107600000000  0.7975447300000000   0.9211473500000000  0.9199719600000000  0.6698783500000001   0.4635671100000000  0.5775892400000000  0.2024552700000000vasp-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     4     2     3 0.000 0.000 0.000