# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4092ef9a-3667-41bb-92c9-17f9390c6f9c/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 Hf2P2O9 / C2/m (12) / materials id 555344](https://mdr.nims.go.jp/datasets/f13a1e33-40aa-418e-a4e1-107ce9241ecb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 Hf P O   1.0    13.6828164399999999    0.0000000000000000   -0.0155049900000000     0.0000000000000000    6.5721885599999998    0.0000000000000000    -6.7181740999999997    0.0000000000000000    7.5196730799999996 Hf P O   8   8  36Direct   0.6838356000000000  0.0000000000000000  0.6358627200000000   0.3161644000000000  0.0000000000000000  0.3641372800000000   0.4426218000000000  0.5000000000000000  0.0954240300000000   0.5573782000000000  0.5000000000000000  0.9045759700000000   0.1838356000000000  0.5000000000000000  0.6358627200000000   0.8161644000000000  0.5000000000000000  0.3641372800000000   0.9426218000000000  0.0000000000000000  0.0954240300000000   0.0573782000000000  0.0000000000000000  0.9045759700000000   0.5924798499999999  0.0000000000000000  0.8354209700000000   0.6700144800000001  0.5000000000000000  0.5407277300000000   0.4075201500000000  0.0000000000000000  0.1645790300000000   0.3299855200000000  0.5000000000000000  0.4592722700000000   0.0924798500000000  0.5000000000000000  0.8354209700000000   0.1700144800000000  0.0000000000000000  0.5407277300000000   0.9075201500000000  0.5000000000000000  0.1645790300000000   0.8299855200000000  0.0000000000000000  0.4592722700000000   0.5148862700000000  0.0000000000000000  0.6313712700000000   0.2740968400000000  0.0000000000000000  0.5235802199999999   0.7338558200000000  0.0000000000000000  0.9019196700000001   0.7259031600000000  0.0000000000000000  0.4764197800000000   0.3150212800000000  0.6910473200000000  0.3592744000000000   0.4295181400000000  0.1904445600000000  0.1027830600000000   0.5704818600000000  0.1904445600000000  0.8972169400000000   0.1142583700000000  0.0000000000000000  0.1565169600000000   0.6849787199999999  0.3089526800000000  0.6407256000000000   0.5318351100000001  0.5000000000000000  0.3533380400000000   0.4851137300000000  0.0000000000000000  0.3686287300000000   0.2661441800000000  0.0000000000000000  0.0980803300000000   0.4295181400000000  0.8095554400000000  0.1027830600000000   0.4681648900000000  0.5000000000000000  0.6466619600000000   0.5704818600000000  0.8095554400000000  0.8972169400000000   0.6849787199999999  0.6910473200000000  0.6407256000000000   0.8857416300000001  0.0000000000000000  0.8434830400000000   0.3150212800000000  0.3089526800000000  0.3592744000000000   0.0148862700000000  0.5000000000000000  0.6313712700000000   0.7740968400000000  0.5000000000000000  0.5235802199999999   0.2338558200000000  0.5000000000000000  0.9019196700000001   0.2259031600000000  0.5000000000000000  0.4764197800000000   0.8150212800000000  0.1910473200000000  0.3592744000000000   0.9295181400000000  0.6904445600000000  0.1027830600000000   0.0704818600000000  0.6904445600000000  0.8972169400000000   0.6142583699999999  0.5000000000000000  0.1565169600000000   0.1849787200000000  0.8089526800000000  0.6407256000000000   0.0318351100000000  0.0000000000000000  0.3533380400000000   0.9851137300000000  0.5000000000000000  0.3686287300000000   0.7661441800000000  0.5000000000000000  0.0980803300000000   0.9295181400000000  0.3095554400000000  0.1027830600000000   0.9681648899999999  0.0000000000000000  0.6466619600000000   0.0704818600000000  0.3095554400000000  0.8972169400000000   0.1849787200000000  0.1910473200000000  0.6407256000000000   0.3857416300000000  0.5000000000000000  0.8434830400000000   0.8150212800000000  0.8089526800000000  0.3592744000000000vasp-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     2     3     3 0.000 0.000 0.000