# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e2397f0-a1ee-4572-a0fb-6d6e65274e0e/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 ZrB2O5 / P2_1/c (14) / materials id 559571](https://mdr.nims.go.jp/datasets/035ea6ad-255b-47d2-a055-a0c6d6010c73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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 Zr B O   1.0     4.3987612499999997    0.0000000000000000    0.0032822100000000     0.0000000000000000    6.9303977200000002    0.0000000000000000    -0.1418261600000000    0.0000000000000000    8.9870638799999991 Zr B O   4   8  20Direct   0.9989336000000000  0.8876240500000000  0.3290309300000000   0.0010664000000000  0.3876240500000000  0.1709690700000000   0.0010664000000000  0.1123759500000000  0.6709690699999999   0.9989336000000000  0.6123759500000000  0.8290309300000001   0.5357751399999999  0.5873019600000000  0.3334387100000000   0.5268459000000000  0.2706583800000000  0.9232693100000000   0.4642248600000000  0.4126980400000000  0.6665612900000000   0.4731541000000000  0.7293416200000000  0.0767306900000000   0.5357751399999999  0.9126980400000000  0.8334387100000000   0.4731541000000000  0.7706583800000000  0.5767306900000000   0.4642248600000000  0.0873019600000000  0.1665612900000000   0.5268459000000000  0.2293416200000000  0.4232693100000000   0.7874562200000000  0.4090639400000000  0.6795591599999999   0.6945596100000000  0.6549628100000000  0.1922216800000000   0.6696189200000000  0.1046522000000000  0.8497565100000000   0.6523554400000000  0.7216608600000001  0.4457653500000000   0.3476445600000000  0.2783391400000000  0.5542346499999999   0.7682683299999999  0.4033630200000000  0.9677735400000000   0.6523554400000000  0.7783391400000000  0.9457653499999999   0.2125437800000000  0.9090639400000000  0.8204408400000001   0.7682683299999999  0.0966369800000000  0.4677735400000000   0.6945596100000000  0.8450371900000000  0.6922216800000001   0.7874562200000000  0.0909360600000000  0.1795591600000000   0.3054403900000000  0.1549628100000000  0.3077783200000000   0.3476445600000000  0.2216608600000000  0.0542346500000000   0.2125437800000000  0.5909360600000000  0.3204408400000000   0.6696189200000000  0.3953478000000000  0.3497565100000000   0.3303810800000000  0.8953478000000000  0.1502434900000000   0.2317316700000000  0.9033630200000000  0.5322264600000000   0.3054403900000000  0.3450371900000000  0.8077783199999999   0.3303810800000000  0.6046522000000000  0.6502434900000000   0.2317316700000000  0.5966369800000000  0.0322264600000000vasp-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     3     2 0.000 0.000 0.000