# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a71c6a6-3e17-4309-816e-e63f8e039514/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 Lu2TeO6 / P2_12_12_1 (19) / materials id 752526](https://mdr.nims.go.jp/datasets/ada0ff89-d253-477c-86b1-f6ec3ae5c373)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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 Lu Te O   1.0     5.1414453099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8715099300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7301363500000004 Lu Te O   8   4  24Direct   0.0167688300000000  0.8967614400000000  0.0355402500000000   0.0422914500000000  0.7824143000000000  0.6324126999999999   0.4577085500000000  0.2175857000000000  0.1324127000000000   0.4832311700000000  0.1032385600000000  0.5355402500000002   0.5167688300000000  0.6032385600000000  0.9644597499999999   0.5422914500000000  0.7175857000000000  0.3675873000000000   0.9577085500000000  0.2824143000000000  0.8675873000000001   0.9832311700000000  0.3967614400000000  0.4644597500000000   0.0373715900000000  0.5056051800000000  0.1507115800000000   0.4626284100000000  0.4943948200000000  0.6507115800000001   0.5373715900000000  0.9943948200000000  0.8492884199999999   0.9626284100000000  0.0056051800000000  0.3492884200000000   0.0925454000000000  0.1585389900000000  0.4715751500000000   0.1718934600000000  0.0500649900000000  0.1933612900000000   0.1916565100000000  0.3553411200000000  0.2656188700000000   0.1717647700000000  0.3575449800000000  0.6799748200000000   0.2404752600000000  0.8841861300000000  0.4303038100000000   0.2438576300000000  0.4127269700000000  0.0031521500000000   0.2561423700000000  0.5872730300000000  0.5031521500000000   0.2595247400000000  0.1158138700000000  0.9303038100000000   0.3282352300000000  0.6424550200000000  0.1799748200000000   0.3083434900000000  0.6446588799999999  0.7656188700000000   0.3281065400000000  0.9499350100000000  0.6933612900000000   0.4074546000000000  0.8414610100000000  0.9715751500000001   0.5925454000000000  0.3414610100000000  0.5284248499999999   0.6718934599999999  0.4499350100000000  0.8066387100000000   0.6916565100000001  0.1446588800000000  0.7343811300000000   0.6717647700000000  0.1424550200000000  0.3200251800000000   0.7404752600000000  0.6158138700000000  0.5696961899999999   0.7438576299999999  0.0872730300000000  0.9968478500000000   0.7561423700000001  0.9127269700000000  0.4968478500000000   0.7595247400000000  0.3841861300000000  0.0696961900000000   0.8282352300000000  0.8575449800000000  0.8200251800000000   0.8083434899999999  0.8553411200000001  0.2343811300000000   0.8281065400000001  0.5500649900000000  0.3066387100000000   0.9074546000000000  0.6585389900000000  0.0284248500000000vasp-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     2 0.000 0.000 0.000