# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87f27f18-ac69-422a-baa1-b14d4b5bf1b0/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 780420](https://mdr.nims.go.jp/datasets/8880499e-c9b3-4737-b582-9c8f69c78a55)

## 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     7.0957257900000004    0.0000000000000000    0.0119619600000000     0.0000000000000000   10.1819539300000006    0.0000000000000000    -3.3618020400000002    0.0000000000000000   10.4164292599999992 Lu Al O  16   8  36Direct   0.0205667900000000  0.1033045200000000  0.8022202400000000   0.0205667900000000  0.3966954800000000  0.3022202400000000   0.1602896600000000  0.8802535200000000  0.5826933800000000   0.3437125100000000  0.3722883200000000  0.9414852800000000   0.1602896600000000  0.6197464800000000  0.0826933800000000   0.3437125100000000  0.1277116800000000  0.4414852800000000   0.4795340600000000  0.6172422799999999  0.7185176300000000   0.5204659400000000  0.1172422800000000  0.7814823700000000   0.4795340600000000  0.8827577200000000  0.2185176300000000   0.5204659400000000  0.3827577200000000  0.2814823700000000   0.6562874900000000  0.8722883200000000  0.5585147200000000   0.8397103400000000  0.3802535200000000  0.9173066200000000   0.6562874900000000  0.6277116800000000  0.0585147200000000   0.8397103400000000  0.1197464800000000  0.4173066200000000   0.9794332100000001  0.6033045200000000  0.6977797600000000   0.9794332100000001  0.8966954800000000  0.1977797600000000   0.3443901200000000  0.8315567699999999  0.8917758900000000   0.2122635300000000  0.3286186700000000  0.6260978600000000   0.3443901200000000  0.6684432300000001  0.3917758900000000   0.2122635300000000  0.1713813300000000  0.1260978600000000   0.7877364700000000  0.8286186700000000  0.8739021400000000   0.6556098800000000  0.3315567700000000  0.6082241100000000   0.7877364700000000  0.6713813300000000  0.3739021400000000   0.6556098800000000  0.1684432300000000  0.1082241100000000   0.0674337300000000  0.2332588600000000  0.9786423800000000   0.0786416100000000  0.5088961000000001  0.8930337300000000   0.0674337300000000  0.2667411400000000  0.4786423800000000   0.2313695000000000  0.2472199400000000  0.7716185799999999   0.2041007500000000  0.7491536000000000  0.7530376400000001   0.0786416100000000  0.9911039000000000  0.3930337300000000   0.2117407600000000  0.4964217400000000  0.6506042300000000   0.3092041900000000  0.9970878100000000  0.8486665300000000   0.3660772100000000  0.7343366200000000  0.5437989000000000   0.2313695000000000  0.2527800600000000  0.2716185800000000   0.2041007500000000  0.7508464000000000  0.2530376400000000   0.5635453100000001  0.4936523900000000  0.8903777300000000   0.4326765800000000  0.2595534600000000  0.6139720100000000   0.2117407600000000  0.0035782600000000  0.1506042300000000   0.5673234200000000  0.7595534600000000  0.8860279900000000   0.4364546900000000  0.9936523900000001  0.6096222700000000   0.3092041900000000  0.5029121900000000  0.3486665300000000   0.6339227900000000  0.2343366200000000  0.9562011000000000   0.3660772100000000  0.7656633800000000  0.0437989000000000   0.6907958100000000  0.4970878100000000  0.6513334700000000   0.5635453100000001  0.0063476100000000  0.3903777300000000   0.4326765800000000  0.2404465400000000  0.1139720100000000   0.7882592400000000  0.9964217399999999  0.8493957700000000   0.5673234200000000  0.7404465400000000  0.3860279900000000   0.4364546900000000  0.5063476099999999  0.1096222700000000   0.7958992499999999  0.2491536000000000  0.7469623599999999   0.7686305000000000  0.7472199400000000  0.7283814200000001   0.6339227900000000  0.2656633800000000  0.4562011000000000   0.6907958100000000  0.0029121900000000  0.1513334700000000   0.7882592400000000  0.5035782600000001  0.3493957700000000   0.9213583900000000  0.0088961000000000  0.6069662700000000   0.7958992499999999  0.2508464000000000  0.2469623600000000   0.7686305000000000  0.7527800600000000  0.2283814200000000   0.9325662700000000  0.7332588600000001  0.5213576200000001   0.9213583900000000  0.4911039000000000  0.1069662700000000   0.9325662700000000  0.7667411399999999  0.0213576200000000vasp-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