# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3f87012-5a28-4d9b-b598-de8ea7688309/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 Lu3AlO6 / R-3 (148) / materials id 756742](https://mdr.nims.go.jp/datasets/667f3b9e-d0f4-480b-8301-0064eba8bf26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  36</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     8.9869845099999992    0.0000000000000000    0.0000000000000000    -4.4934922500000001    7.7829568800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3246498399999993 Lu Al O  18   6  36Direct   0.2259021200000000  0.2681934900000000  0.7027036799999999   0.2681934900000000  0.0422913700000000  0.2972963200000000   0.9577086299999999  0.2259021200000000  0.2972963200000000   0.0422913700000000  0.7740978800000000  0.7027036799999999   0.7318065100000000  0.9577086299999999  0.7027036799999999   0.7740978800000000  0.7318065100000000  0.2972963200000000   0.8925687800000000  0.6015268200000000  0.0360370100000000   0.9348601500000000  0.3756247000000000  0.6306296600000000   0.6243753000000001  0.5592354500000001  0.6306296600000000   0.7089580400000000  0.1074312200000000  0.0360370100000000   0.3984731800000000  0.2910419600000000  0.0360370100000000   0.4407645500000000  0.0651398500000000  0.6306296600000000   0.5592354500000001  0.9348601500000000  0.3693703400000000   0.6015268200000000  0.7089580400000000  0.9639629900000000   0.2910419600000000  0.8925687800000000  0.9639629900000000   0.3756247000000000  0.4407645500000000  0.3693703400000000   0.0651398500000000  0.6243753000000001  0.3693703400000000   0.1074312200000000  0.3984731800000000  0.9639629900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3608848500000000  0.4946050400000000  0.5691708799999999   0.4946050400000000  0.1337201800000000  0.4308291200000000   0.1553707800000000  0.1830564700000000  0.3876428700000000   0.8662798200000000  0.3608848500000000  0.4308291200000000   0.1830564700000000  0.0276856900000000  0.6123571300000000   0.9723143100000000  0.1553707800000000  0.6123571300000000   0.0276856900000000  0.8446292200000000  0.3876428700000000   0.8169435300000000  0.9723143100000000  0.3876428700000000   0.1337201800000000  0.6391151500000001  0.5691708799999999   0.8446292200000000  0.8169435300000000  0.6123571300000000   0.5053949599999998  0.8662798200000000  0.5691708799999999   0.6391151500000001  0.5053949599999998  0.4308291200000000   0.0275515200000000  0.8279383700000000  0.9025042100000000   0.1612717000000000  0.4670535200000000  0.7641624499999999   0.8220374500000001  0.5163898099999999  0.7209762000000000   0.5329464800000000  0.6942181900000000  0.7641624499999999   0.8497231400000000  0.3610190200000000  0.9456904699999999   0.6389809799999999  0.4887041200000000  0.9456904699999999   0.6943523600000000  0.1779625500000000  0.7209762000000000   0.4836101900000000  0.3056476400000000  0.7209762000000000   0.8003868500000000  0.9724484799999999  0.9025042100000000   0.5112958800000000  0.1502768600000000  0.9456904699999999   0.1720616300000000  0.1996131500000000  0.9025042100000000   0.3057818100000000  0.8387283000000000  0.7641624499999999   0.6942181900000000  0.1612717000000000  0.2358375500000000   0.8279383700000000  0.8003868500000000  0.0974957900000000   0.4887041200000000  0.8497231400000000  0.0543095300000000   0.1996131500000000  0.0275515200000000  0.0974957900000000   0.5163898099999999  0.6943523600000000  0.2790238000000000   0.3056476400000000  0.8220374500000001  0.2790238000000000   0.3610190200000000  0.5112958800000000  0.0543095300000000   0.1502768600000000  0.6389809799999999  0.0543095300000000   0.4670535200000000  0.3057818100000000  0.2358375500000000   0.1779625500000000  0.4836101900000000  0.2790238000000000   0.8387283000000000  0.5329464800000000  0.2358375500000000   0.9724484799999999  0.1720616300000000  0.0974957900000000vasp-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     3     2 0.000 0.000 0.000