# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b3f7b99-f0a8-4cab-9282-8858e172b1b4/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 Lu4Al2O9 / P2_1/c (14) / materials id 780406](https://mdr.nims.go.jp/datasets/497c1b67-bea2-476a-8fb3-916629b7ac39)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 Al O   1.0     7.0761218399999999    0.0000000000000000    0.0150811900000000     0.0000000000000000   10.1279957500000002    0.0000000000000000    -3.3386948599999999    0.0000000000000000   10.4059534899999999 Lu Al O  16   8  36Direct   0.0927870500000000  0.3678382600000000  0.4434387100000000   0.0927870500000000  0.1321617400000000  0.9434387100000000   0.2257423900000000  0.6009764500000000  0.1989978300000000   0.2644765500000000  0.1204598700000000  0.2807960500000000   0.2257423900000000  0.8990235500000000  0.6989978299999999   0.4149065300000000  0.8850520800000000  0.0899967300000000   0.2644765500000000  0.3795401300000000  0.7807960500000000   0.5850934700000000  0.3850520800000000  0.4100032700000000   0.4149065300000000  0.6149479200000000  0.5899967300000000   0.7355234500000001  0.6204598700000000  0.2192039500000000   0.5850934700000000  0.1149479200000000  0.9100032700000000   0.7742576100000000  0.1009764500000000  0.3010021700000000   0.7355234500000001  0.8795401300000000  0.7192039500000000   0.7742576100000000  0.3990235500000000  0.8010021700000001   0.9072129500000000  0.8678382600000000  0.0565612900000000   0.9072129500000000  0.6321617400000000  0.5565612900000000   0.0518492000000000  0.8328173300000000  0.3782356700000000   0.0518492000000000  0.6671826700000000  0.8782356700000000   0.4135858400000000  0.3278114800000000  0.1089655500000000   0.5864141600000000  0.8278114800000000  0.3910344500000000   0.4135858400000000  0.1721885200000000  0.6089655500000000   0.5864141600000000  0.6721885200000000  0.8910344500000000   0.9481508000000000  0.3328173300000000  0.1217643300000000   0.9481508000000000  0.1671826700000000  0.6217643300000000   0.0694445700000000  0.0026091300000000  0.3613654400000000   0.0239583300000000  0.7494372000000000  0.2316887400000000   0.1652779200000000  0.0005197300000000  0.1096116500000000   0.1790436500000000  0.2745970800000000  0.1136476100000000   0.3107319400000000  0.5068015100000001  0.3936527600000000   0.0694445700000000  0.4973908700000000  0.8613654400000000   0.0239583300000000  0.7505628000000000  0.7316887400000001   0.3832593600000000  0.2398364500000000  0.4561027100000000   0.1868334800000000  0.7353300199999999  0.0251863200000000   0.4627469700000000  0.7377923900000001  0.2537330200000000   0.1652779200000000  0.4994802700000000  0.6096116499999999   0.1790436500000000  0.2254029200000000  0.6136476100000000   0.5261224400000000  0.9880113500000000  0.3336212400000000   0.3107319400000000  0.9931984900000000  0.8936527600000000   0.4738775600000000  0.4880113500000000  0.1663787600000000   0.3832593600000000  0.2601635500000000  0.9561027100000000   0.5372530300000000  0.2377923900000000  0.2462669800000000   0.1868334800000000  0.7646699800000000  0.5251863200000000   0.8131665200000000  0.2353300200000000  0.4748136800000000   0.4627469700000000  0.7622076100000000  0.7537330200000000   0.6167406400000000  0.7398364500000000  0.0438972900000000   0.5261224400000000  0.5119886499999999  0.8336212400000000   0.6892680600000001  0.0068015100000000  0.1063472400000000   0.4738775600000000  0.0119886500000000  0.6663787600000000   0.8209563500000000  0.7745970799999999  0.3863523900000000   0.8347220800000000  0.5005197300000002  0.3903883500000000   0.5372530300000000  0.2622076100000000  0.7462669800000000   0.8131665200000000  0.2646699800000000  0.9748136800000000   0.6167406400000000  0.7601635500000000  0.5438972900000000   0.9760416700000000  0.2494372000000000  0.2683112600000000   0.9305554300000000  0.5026091300000000  0.1386345600000000   0.6892680600000001  0.4931984900000000  0.6063472400000001   0.8209563500000000  0.7254029200000001  0.8863523900000000   0.8347220800000000  0.9994802699999999  0.8903883500000001   0.9760416700000000  0.2505628000000000  0.7683112599999999   0.9305554300000000  0.9973908700000000  0.6386345600000001vasp-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     2     2 0.000 0.000 0.000