# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/763c1315-8607-462f-80b8-c9bb6d6d5124/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 Na3LuSi2O7 / P6_3/m (176) / materials id 554463](https://mdr.nims.go.jp/datasets/87a23fb7-54de-4938-9c2f-3157991f229a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  42</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/POSCAR-unitcell Na Lu Si O   1.0     9.3436430000000001    0.0000000000000000    0.0000000000000000    -4.6718215100000000    8.0918322000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6420439400000006 Na Lu Si O  18   6  12  42Direct   0.0163354900000000  0.3326535800000000  0.9111403100000000   0.3326535800000000  0.3163181100000000  0.4111403100000000   0.0163354900000000  0.3326535800000000  0.5888596900000000   0.9836645100000000  0.6673464200000000  0.0888596900000000   0.6836818900000000  0.0163354900000000  0.4111403100000000   0.6673464200000000  0.6836818900000000  0.9111403100000000   0.3163181100000000  0.9836645100000000  0.9111403100000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.3163181100000000  0.9836645100000000  0.5888596900000000   0.6836818900000000  0.0163354900000000  0.0888596900000000   0.6673464200000000  0.6836818900000000  0.5888596900000000   0.9836645100000000  0.6673464200000000  0.4111403100000000   0.3326535800000000  0.3163181100000000  0.0888596900000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9818464300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.5181535700000000   0.6666666700000000  0.3333333300000000  0.0181535700000000   0.6666666700000000  0.3333333300000000  0.4818464300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.9819378800000000  0.6535344100000000  0.6399401499999999   0.0180621200000000  0.3464655900000000  0.1399401500000000   0.6535344100000000  0.6715965300000000  0.3600598500000000   0.3464655900000000  0.3284034700000000  0.8600598500000000   0.6715965300000000  0.0180621200000000  0.6399401499999999   0.6715965300000000  0.0180621200000000  0.8600598500000000   0.3284034700000000  0.9819378800000000  0.3600598500000000   0.3464655900000000  0.3284034700000000  0.6399401499999999   0.0180621200000000  0.3464655900000000  0.3600598500000000   0.6535344100000000  0.6715965300000000  0.1399401500000000   0.9819378800000000  0.6535344100000000  0.8600598500000000   0.3284034700000000  0.9819378800000000  0.1399401500000000   0.7292963299999999  0.1729851500000000  0.5640596500000000   0.0458125500000000  0.8509956100000000  0.8582348399999999   0.5563111900000000  0.7292963299999999  0.0640596500000000   0.1729851500000000  0.4436888100000000  0.0640596500000000   0.7292963299999999  0.1729851500000000  0.9359403500000000   0.1300554600000000  0.6146804500000000  0.6177992400000001   0.4436888100000000  0.2707036700000000  0.9359403500000000   0.8509956100000000  0.8051830600000001  0.3582348400000000   0.5753538100000000  0.6742397900000000  0.2500000000000000   0.6146804500000000  0.4846249900000000  0.1177992400000000   0.2707036700000000  0.8270148500000000  0.4359403500000000   0.4846249900000000  0.8699445400000000  0.6177992400000001   0.8270148500000000  0.5563111900000000  0.9359403500000000   0.3853195500000000  0.5153750100000001  0.8822007600000000   0.1948169400000000  0.0458125500000000  0.1417651600000000   0.9011140399999999  0.5753538100000000  0.7500000000000000   0.5153750100000001  0.1300554600000000  0.3822007600000000   0.1729851500000000  0.4436888100000000  0.4359403500000000   0.6146804500000000  0.4846249900000000  0.3822007600000000   0.4846249900000000  0.8699445400000000  0.8822007600000000   0.8509956100000000  0.8051830600000001  0.1417651600000000   0.5563111900000000  0.7292963299999999  0.4359403500000000   0.6742397900000000  0.0988859600000000  0.7500000000000000   0.1490043900000000  0.1948169400000000  0.8582348399999999   0.3257602100000000  0.9011140399999999  0.2500000000000000   0.2707036700000000  0.8270148500000000  0.0640596500000000   0.1948169400000000  0.0458125500000000  0.3582348400000000   0.3853195500000000  0.5153750100000001  0.6177992400000001   0.8051830600000001  0.9541874500000000  0.6417651600000001   0.8270148500000000  0.5563111900000000  0.5640596500000000   0.0988859600000000  0.4246461900000000  0.2500000000000000   0.1490043900000000  0.1948169400000000  0.6417651600000001   0.9541874500000000  0.1490043900000000  0.3582348400000000   0.8699445400000000  0.3853195500000000  0.3822007600000000   0.0458125500000000  0.8509956100000000  0.6417651600000001   0.1300554600000000  0.6146804500000000  0.8822007600000000   0.8699445400000000  0.3853195500000000  0.1177992400000000   0.9541874500000000  0.1490043900000000  0.1417651600000000   0.8051830600000001  0.9541874500000000  0.8582348399999999   0.4246461900000000  0.3257602100000000  0.7500000000000000   0.4436888100000000  0.2707036700000000  0.5640596500000000   0.5153750100000001  0.1300554600000000  0.1177992400000000vasp-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     2     1 0.000 0.000 0.000