# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/670bbf56-c337-4444-8301-044c56d645c2/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 Lu2SiO5 / P2_1/c (14) / materials id 18195](https://mdr.nims.go.jp/datasets/5a76119d-5aa8-4212-9d4a-ab7b3a8071d8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>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     8.9745318199999993    0.0000000000000000   -0.0007928800000000     0.0000000000000000    6.5668372799999997    0.0000000000000000    -1.1791375799999999    0.0000000000000000    6.4497123099999998 O Si Lu  20   4   8Direct   0.3931775700000000  0.1213973700000000  0.5781984099999999   0.6068224300000000  0.6213973699999999  0.9218015900000001   0.6068224300000000  0.8786026300000001  0.4218015900000000   0.3931775700000000  0.3786026300000000  0.0781984100000000   0.0994184700000000  0.6986164800000000  0.0029027700000000   0.9005815300000000  0.1986164800000000  0.4970972300000000   0.9005815300000000  0.3013835200000000  0.9970972299999999   0.0994184700000000  0.8013835200000000  0.5029027700000002   0.3874749800000000  0.8531601200000000  0.0306563600000000   0.6125250200000000  0.3531601200000000  0.4693436400000000   0.6125250200000000  0.1468398800000000  0.9693436400000000   0.3874749800000000  0.6468398799999999  0.5306563600000000   0.2120187500000000  0.4382869100000000  0.7078225000000000   0.7879812500000000  0.9382869100000000  0.7921775000000000   0.7879812500000000  0.5617130900000000  0.2921775000000000   0.2120187500000000  0.0617130900000000  0.2078225000000000   0.1457613100000000  0.4337777500000000  0.3251597500000000   0.8542386900000000  0.9337777500000000  0.1748402500000000   0.8542386900000000  0.5662222500000000  0.6748402499999999   0.1457613100000000  0.0662222500000000  0.8251597500000000   0.2025993400000000  0.9014530800000000  0.0082413600000000   0.7974006600000000  0.4014530800000000  0.4917586400000000   0.7974006600000000  0.0985469200000000  0.9917586400000000   0.2025993400000000  0.5985469200000000  0.5082413600000000   0.5343387300000000  0.8820240300000000  0.7280036100000000   0.4656612700000000  0.3820240300000000  0.7719963900000000   0.4656612700000000  0.1179759700000000  0.2719963900000000   0.5343387300000000  0.6179759700000000  0.2280036100000000   0.1476603900000000  0.3573133200000000  0.0046308100000000   0.8523396100000000  0.8573133200000000  0.4953691900000000   0.8523396100000000  0.6426866800000000  0.9953691900000000   0.1476603900000000  0.1426866800000000  0.5046308100000000vasp-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