# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc809226-1877-4548-98cb-a6eab878be38/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 Lu2Si2O7 / P4_12_12 (92) / materials id 18385](https://mdr.nims.go.jp/datasets/b7666704-5dfb-4db4-9db5-fcb8344fef49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_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 Lu   1.0     6.5111604400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5111604400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8790336900000000 O Si Lu  28   8   8Direct   0.8610867600000001  0.3103384800000000  0.9528152900000000   0.1389132400000000  0.6896615200000000  0.4528152900000000   0.3103384800000000  0.8610867600000001  0.0471847100000000   0.8103384800000000  0.6389132399999999  0.7028152900000000   0.1896615200000000  0.3610867600000000  0.2028152900000000   0.6389132399999999  0.8103384800000000  0.2971847100000000   0.3610867600000000  0.1896615200000000  0.7971847100000000   0.6896615200000000  0.1389132400000000  0.5471847100000000   0.6645151600000000  0.9434405700000000  0.9271950300000000   0.3354848400000000  0.0565594300000000  0.4271950300000000   0.9434405700000000  0.6645151600000000  0.0728049700000000   0.4434405700000000  0.8354848400000000  0.6771950300000000   0.5565594300000001  0.1645151600000000  0.1771950300000000   0.8354848400000000  0.4434405700000000  0.3228049700000000   0.1645151600000000  0.5565594300000001  0.8228049700000000   0.0565594300000000  0.3354848400000000  0.5728049700000000   0.8145093500000000  0.1854906500000000  0.7500000000000000   0.3145093500000000  0.3145093500000000  0.0000000000000000   0.6854906500000000  0.6854906500000000  0.5000000000000000   0.1854906500000000  0.8145093500000000  0.2500000000000000   0.0707330000000000  0.9684191400000000  0.6238260600000001   0.5315808600000000  0.5707329999999999  0.8738260600000000   0.4684191400000000  0.4292670000000000  0.3738260600000000   0.5707329999999999  0.5315808600000000  0.1261739400000000   0.4292670000000000  0.4684191400000000  0.6261739399999999   0.9292670000000000  0.0315808600000000  0.1238260600000000   0.9684191400000000  0.0707330000000000  0.3761739400000000   0.0315808600000000  0.9292670000000000  0.8761739400000000   0.8483804300000000  0.0992799200000000  0.8792631399999999   0.1516195700000000  0.9007200800000000  0.3792631400000000   0.0992799200000000  0.8483804300000000  0.1207368600000000   0.5992799200000001  0.6516195700000000  0.6292631399999999   0.4007200800000000  0.3483804300000000  0.1292631400000000   0.6516195700000000  0.5992799200000001  0.3707368600000000   0.3483804300000000  0.4007200800000000  0.8707368600000001   0.9007200800000000  0.1516195700000000  0.6207368600000001   0.6460583799999999  0.1265278700000000  0.3653880000000000   0.3539416200000000  0.8734721300000000  0.8653880000000000   0.1265278700000000  0.6460583799999999  0.6346120000000000   0.6265278700000000  0.8539416200000001  0.1153880000000000   0.3734721300000000  0.1460583800000000  0.6153880000000000   0.8539416200000001  0.6265278700000000  0.8846120000000000   0.1460583800000000  0.3734721300000000  0.3846120000000000   0.8734721300000000  0.3539416200000000  0.1346120000000000vasp-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     3     2 0.000 0.000 0.000