# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f91559ac-a0fa-4d67-a344-f4f4b97c3b93/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(BH4)3 / Pa-3 (205) / materials id 571369](https://mdr.nims.go.jp/datasets/74ad7cec-4cf9-43c7-9b68-6c275a1d08ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  96</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H   1.0    10.6180775399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6180775399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6180775399999998 Y B H   8  24  96Direct   0.7853385500000000  0.7146614499999999  0.2853385500000000   0.7146614499999999  0.2146614500000000  0.2853385500000000   0.2853385500000000  0.7146614499999999  0.2146614500000000   0.2146614500000000  0.2146614500000000  0.2146614500000000   0.2146614500000000  0.2853385500000000  0.7146614499999999   0.2853385500000000  0.7853385500000000  0.7146614499999999   0.7853385500000000  0.7853385500000000  0.7853385500000000   0.7146614499999999  0.2853385500000000  0.7853385500000000   0.2539819900000000  0.0353737000000000  0.6873999600000000   0.2460180100000000  0.9646263000000000  0.1873999600000000   0.2539819900000000  0.4646263000000000  0.1873999600000000   0.4646263000000000  0.3126000400000000  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0.1931447900000000  0.3405849600000000   0.8068552099999999  0.6594150400000001  0.6126176999999999   0.4167939500000000  0.1700146300000000  0.1495420800000000   0.9662134300000000  0.5963612800000000  0.2759244300000000   0.0202344300000000  0.2894233800000000  0.2492602800000000   0.0202344300000000  0.2105766200000000  0.7492602800000000   0.1931447900000000  0.1594150400000000  0.8873823000000000   0.4036387200000000  0.7759244300000000  0.5337865700000000   0.9797655700000000  0.7894233800000000  0.2507397200000000   0.7507397200000000  0.9797655700000000  0.7105766200000000   0.6495420800000000  0.4167939500000000  0.3299853700000000   0.5832060500000000  0.8299853699999999  0.8504579200000000   0.3068552100000000  0.6594150400000001  0.8873823000000000   0.0963612800000000  0.2759244300000000  0.5337865700000000   0.3068552100000000  0.8405849599999999  0.3873823000000000   0.8299853699999999  0.8504579200000000  0.5832060500000000   0.7894233800000000  0.2492602800000000  0.4797655700000000   0.4662134300000000  0.5963612800000000  0.2240755700000000   0.2105766200000000  0.7492602800000000  0.0202344300000000   0.9797655700000000  0.7105766200000000  0.7507397200000000   0.6126176999999999  0.6931447900000001  0.1594150400000000   0.2240755700000000  0.0337865700000000  0.0963612800000000   0.2105766200000000  0.7507397200000000  0.5202344300000000   0.3504579200000000  0.9167939500000000  0.1700146300000000   0.3873823000000000  0.3068552100000000  0.8405849599999999   0.8873823000000000  0.3068552100000000  0.6594150400000001   0.4797655700000000  0.7105766200000000  0.7492602800000000   0.2759244300000000  0.9662134300000000  0.5963612800000000   0.8405849599999999  0.3873823000000000  0.3068552100000000   0.1700146300000000  0.3504579200000000  0.9167939500000000   0.6700146300000001  0.3504579200000000  0.5832060500000000   0.9036387200000000  0.7759244300000000  0.9662134300000000   0.1700146300000000  0.1495420800000000  0.4167939500000000   0.3405849600000000  0.3873823000000000  0.1931447900000000   0.0337865700000000  0.4036387200000000  0.7240755700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2     2     2 0.000 0.000 0.000