# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6fa3eda3-940b-4614-afa6-f93a9d6a6e8c/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 Hf2Bi2O7 / C2 (5) / materials id 35799](https://mdr.nims.go.jp/datasets/8eff43b4-7385-4ae2-89cf-d9a91954c309)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  56</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 Bi Hf O   1.0    10.7721878400000008   -0.0000001300000000   -0.0044329500000000    -0.0000002000000000   10.7096538199999998   -0.0000000800000000    -5.3838894300000000    0.0000000600000000    5.3883467600000001 Bi Hf O   8   8  28Direct   0.9544982400000001  0.3835245500000000  0.6981111300000000   0.7563818900000000  0.1216602400000000  0.2108767000000000   0.7436181200000000  0.6216602500000000  0.7891233200000000   0.5455017099999999  0.8835246300000000  0.3018889400000000   0.4544982400000000  0.8835245500000000  0.6981111300000000   0.2563818900000000  0.6216602400000000  0.2108767000000000   0.2436181200000000  0.1216602500000000  0.7891233200000000   0.0455017100000000  0.3835246300000000  0.3018889400000000   0.2500576900000000  0.1274475700000000  0.2505537800000000   0.5004947700000000  0.3777359200000000  0.7504361400000000   0.4995052200000000  0.3777359500000000  0.2495638600000000   0.7499423100000000  0.1274475700000000  0.7494462200000001   0.7500576900000000  0.6274475700000000  0.2505537800000000   0.0004947700000000  0.8777359200000000  0.7504361400000000   0.9995052200000000  0.8777359500000000  0.2495638600000000   0.2499423100000000  0.6274475700000000  0.7494462200000001   0.0000000000000000  0.1884960100000000  0.9999998800000000   0.9999999899999999  0.5025883400000000  0.0000000000000000   0.7869350300000000  0.9970800700000000  0.5895700800000000   0.3195225800000000  0.2396568000000000  0.1106905400000000   0.8026327700000000  0.0080985100000000  0.0156913600000000   0.2911698100000000  0.2655252100000000  0.4716470500000000   0.5000000100000002  0.0377411500000000  0.4999999400000000   0.4999999800000000  0.4674422800000000  0.4999999900000000   0.9999999899999999  0.2525918600000000  0.5000000100000002   0.7088301699999999  0.2655252400000000  0.5283529600000000   0.6973672799999999  0.5080984700000000  0.9843086800000000   0.6804774099999999  0.2396567700000000  0.8893094600000000   0.7130650000000001  0.4970800800000000  0.4104299600000000   0.0000000000000000  0.8166825300000000  0.0000000100000000   0.5000000000000000  0.6884960099999999  0.9999998800000000   0.4999999900000000  0.0025883400000000  0.0000000000000000   0.2869350300000000  0.4970800700000000  0.5895700800000000   0.8195225800000000  0.7396568000000000  0.1106905400000000   0.3026327700000000  0.5080985099999999  0.0156913600000000   0.7911698100000000  0.7655252100000001  0.4716470500000000   0.0000000100000000  0.5377411500000000  0.4999999400000000   0.9999999800000000  0.9674422800000000  0.4999999900000000   0.4999999900000000  0.7525918600000000  0.5000000100000002   0.2088301700000000  0.7655252400000000  0.5283529600000000   0.1973672800000000  0.0080984700000000  0.9843086800000000   0.1804774100000000  0.7396567700000001  0.8893094600000000   0.2130650000000000  0.9970800800000000  0.4104299600000000   0.5000000000000000  0.3166825300000000  0.0000000100000000vasp-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     4 0.000 0.000 0.000