# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d1a09f8-7a1f-4e71-9b56-d6d978637ffc/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 Y(BO2)3 / Pca2_1 (29) / materials id 768887](https://mdr.nims.go.jp/datasets/7bd75620-d0e2-4945-9d86-59c181ff5ddb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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 Y B O   1.0    18.1964693000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3786011399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2266130600000000 Y B O   4  12  24Direct   0.1651477900000000  0.1938082200000000  0.3973164600000000   0.3348522100000000  0.1938082200000000  0.8973164600000000   0.6651477900000000  0.8061917800000000  0.3973164600000000   0.8348522100000000  0.8061917800000000  0.8973164600000000   0.0013579400000000  0.8244574099999999  0.3034167700000000   0.0740931900000000  0.6725736500000000  0.8289673000000000   0.2127041300000000  0.6543593900000000  0.8758210600000000   0.2872958700000000  0.6543593900000000  0.3758210600000000   0.4259068100000000  0.6725736500000000  0.3289673000000000   0.4986420600000000  0.8244574099999999  0.8034167700000000   0.5013579400000000  0.1755425900000000  0.3034167700000000   0.5740931899999999  0.3274263500000000  0.8289673000000000   0.7127041300000000  0.3456406100000000  0.8758210600000000   0.7872958700000000  0.3456406100000000  0.3758210600000000   0.9259068100000000  0.3274263500000000  0.3289673000000000   0.9986420600000000  0.1755425900000000  0.8034167700000000   0.0150079200000000  0.8639596800000000  0.6618503800000000   0.0635046900000000  0.3545921900000000  0.7403244700000000   0.0692977500000000  0.7272993300000000  0.1674488300000000   0.1460457300000000  0.7733698000000000  0.7213759900000001   0.2096354300000000  0.3229098700000000  0.8832422700000000   0.2220651900000000  0.7670161100000000  0.1987945100000000   0.2779348100000000  0.7670161100000000  0.6987945099999999   0.2903645700000000  0.3229098700000000  0.3832422700000000   0.3539542700000000  0.7733698000000000  0.2213759900000000   0.4307022500000000  0.7272993300000000  0.6674488300000000   0.4364953100000000  0.3545921900000000  0.2403244700000000   0.4849920800000000  0.8639596800000000  0.1618503800000000   0.5150079200000000  0.1360403200000000  0.6618503800000000   0.5635046900000000  0.6454078100000000  0.7403244700000000   0.5692977500000000  0.2727006700000000  0.1674488300000000   0.6460457300000000  0.2266302000000000  0.7213759900000001   0.7096354300000001  0.6770901300000001  0.8832422700000000   0.7220651900000000  0.2329838900000000  0.1987945100000000   0.7779348100000000  0.2329838900000000  0.6987945099999999   0.7903645699999999  0.6770901300000001  0.3832422700000000   0.8539542700000000  0.2266302000000000  0.2213759900000000   0.9307022500000000  0.2727006700000000  0.6674488300000000   0.9364953100000000  0.6454078100000000  0.2403244700000000   0.9849920800000000  0.1360403200000000  0.1618503800000000vasp-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     1     4     5 0.000 0.000 0.000