# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fc9f8b7-d54f-4f18-838e-c5f603002ec8/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 / C2/c (15) / materials id 16969](https://mdr.nims.go.jp/datasets/91bbc079-90b4-42dc-995c-f660b5808aca)

## 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    14.1891487200000004    0.0000000000000000    0.0298015600000000     0.0000000000000000    6.5667454699999999    0.0000000000000000    -5.3961489000000000    0.0000000000000000    8.5282786300000009 O Si Lu  40   8  16Direct   0.9820532700000000  0.5977144700000000  0.1018272800000000   0.0179467300000000  0.5977144700000000  0.3981727200000000   0.0179467300000000  0.4022855300000000  0.8981727200000000   0.9820532700000000  0.4022855300000000  0.6018272800000000   0.2026232700000000  0.0719892400000000  0.9411978800000000   0.7973767300000000  0.0719892400000000  0.5588021200000000   0.7973767300000000  0.9280107600000000  0.0588021200000000   0.2026232700000000  0.9280107600000000  0.4411978800000000   0.8001532099999999  0.3493834300000000  0.8242736700000000   0.6998467900000001  0.8493834300000001  0.6757263300000000   0.1998467900000000  0.6506165699999999  0.1757263300000000   0.3001532100000000  0.1506165700000000  0.3242736700000000   0.0875070900000000  0.0050400500000000  0.1358432300000000   0.4124929100000000  0.5050400500000001  0.3641567700000000   0.9124929100000000  0.9949599500000000  0.8641567700000000   0.5875070900000000  0.4949599500000000  0.6358432300000000   0.1187214900000000  0.2929947700000000  0.3230607300000000   0.8812785100000000  0.2929947700000000  0.1769392700000000   0.8812785100000000  0.7070052300000000  0.6769392700000000   0.1187214900000000  0.7070052300000000  0.8230607300000000   0.4820532700000000  0.0977144700000000  0.1018272800000000   0.5179467300000000  0.0977144700000000  0.3981727200000000   0.5179467300000000  0.9022855300000000  0.8981727200000000   0.4820532700000000  0.9022855300000000  0.6018272800000000   0.7026232700000000  0.5719892400000000  0.9411978800000000   0.2973767300000000  0.5719892400000000  0.5588021200000000   0.2973767300000000  0.4280107600000000  0.0588021200000000   0.7026232700000000  0.4280107600000000  0.4411978800000000   0.3001532100000000  0.8493834300000001  0.8242736700000000   0.1998467900000000  0.3493834300000000  0.6757263300000000   0.6998467900000001  0.1506165700000000  0.1757263300000000   0.8001532099999999  0.6506165699999999  0.3242736700000000   0.5875070900000000  0.5050400500000001  0.1358432300000000   0.9124929100000000  0.0050400500000000  0.3641567700000000   0.4124929100000000  0.4949599500000000  0.8641567700000000   0.0875070900000000  0.9949599500000000  0.6358432300000000   0.6187214900000000  0.7929947700000000  0.3230607300000000   0.3812785100000000  0.7929947700000000  0.1769392700000000   0.3812785100000000  0.2070052300000000  0.6769392700000000   0.6187214900000000  0.2070052300000000  0.8230607300000000   0.6830403000000000  0.4072533600000000  0.8076725700000000   0.8169597000000000  0.9072533600000000  0.6923274300000000   0.3169597000000000  0.5927466400000000  0.1923274300000000   0.1830403000000000  0.0927466400000000  0.3076725700000000   0.1830403000000000  0.9072533600000000  0.8076725700000000   0.3169597000000000  0.4072533600000000  0.6923274300000000   0.8169597000000000  0.0927466400000000  0.1923274300000000   0.6830403000000000  0.5927466400000000  0.3076725700000000   0.8606376800000000  0.6255141700000000  0.1639611500000000   0.1393623200000000  0.6255141700000000  0.3360388500000000   0.1393623200000000  0.3744858300000000  0.8360388500000000   0.8606376800000000  0.3744858300000000  0.6639611500000000   0.9639196600000000  0.7427475400000000  0.5343607300000000   0.0360803400000000  0.7427475400000000  0.9656392700000000   0.0360803400000000  0.2572524600000000  0.4656392700000000   0.9639196600000000  0.2572524600000000  0.0343607300000000   0.3606376800000000  0.1255141700000000  0.1639611500000000   0.6393623200000000  0.1255141700000000  0.3360388500000000   0.6393623200000000  0.8744858300000000  0.8360388500000000   0.3606376800000000  0.8744858300000000  0.6639611500000000   0.4639196600000000  0.2427475400000000  0.5343607300000000   0.5360803400000000  0.2427475400000000  0.9656392700000000   0.5360803400000000  0.7572524600000000  0.4656392700000000   0.4639196600000000  0.7572524600000000  0.0343607300000000vasp-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     2 0.000 0.000 0.000