# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5646511a-385d-49aa-b858-18f7cf57464c/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 Hf(PS3)2 / Fdd2 (43) / materials id 14444](https://mdr.nims.go.jp/datasets/7d124ec3-08b5-4e91-bb29-125ce2b5f431)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 P S Hf   1.0     7.8484634199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4475432900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.5370125899999998 P S Hf  16  48   8Direct   0.1403537000000000  0.6876433700000000  0.6876610000000001   0.3903537000000000  0.5623566300000000  0.9376610000000000   0.6096463000000000  0.4376433700000000  0.9376610000000000   0.3596463000000000  0.8123566300000000  0.6876610000000001   0.1403537000000000  0.1876433700000000  0.1876610000000000   0.3903537000000000  0.0623566300000000  0.4376610000000000   0.6096463000000000  0.9376433700000000  0.4376610000000000   0.3596463000000000  0.3123566300000000  0.1876610000000000   0.6403537000000000  0.6876433700000000  0.1876610000000000   0.8903537000000000  0.5623566300000000  0.4376610000000000   0.1096463000000000  0.4376433700000000  0.4376610000000000   0.8596463000000000  0.8123566300000000  0.1876610000000000   0.6403537000000000  0.1876433700000000  0.6876610000000001   0.8903537000000000  0.0623566300000000  0.9376610000000000   0.1096463000000000  0.9376433700000000  0.9376610000000000   0.8596463000000000  0.3123566300000000  0.6876610000000001   0.4897209600000000  0.7251348000000000  0.9284592600000000   0.0102790400000000  0.7748652000000000  0.9284592600000000   0.5214692300000000  0.2244581400000000  0.7694316700000000   0.4785307700000000  0.7755418600000000  0.7694316700000000   0.2285307700000000  0.4744581400000000  0.5194316700000000   0.2714692300000000  0.0255418600000000  0.5194316700000000   0.5158932400000000  0.7803999200000000  0.6151045100000000   0.9841067600000000  0.7196000800000000  0.6151045100000000   0.7341067600000000  0.0303999200000000  0.8651045100000000   0.7658932400000000  0.4696000800000000  0.8651045100000000   0.2397209600000000  0.5248652000000000  0.6784592600000000   0.2602790400000000  0.9751348000000000  0.6784592600000000   0.4897209600000000  0.2251348000000000  0.4284592600000000   0.0102790400000000  0.2748652000000000  0.4284592600000000   0.5214692300000000  0.7244581400000000  0.2694316700000000   0.4785307700000000  0.2755418600000000  0.2694316700000000   0.2285307700000000  0.9744581400000000  0.0194316700000000   0.2714692300000000  0.5255418600000000  0.0194316700000000   0.5158932400000000  0.2803999200000000  0.1151045100000000   0.9841067600000000  0.2196000800000000  0.1151045100000000   0.7341067600000000  0.5303999200000000  0.3651045100000000   0.7658932400000000  0.9696000800000000  0.3651045100000000   0.2397209600000000  0.0248652000000000  0.1784592600000000   0.2602790400000000  0.4751348000000000  0.1784592600000000   0.9897209600000000  0.7251348000000000  0.4284592600000000   0.5102790400000000  0.7748652000000000  0.4284592600000000   0.0214692300000000  0.2244581400000000  0.2694316700000000   0.9785307700000000  0.7755418600000000  0.2694316700000000   0.7285307700000000  0.4744581400000000  0.0194316700000000   0.7714692300000000  0.0255418600000000  0.0194316700000000   0.0158932400000000  0.7803999200000000  0.1151045100000000   0.4841067600000000  0.7196000800000000  0.1151045100000000   0.2341067600000000  0.0303999200000000  0.3651045100000000   0.2658932400000000  0.4696000800000000  0.3651045100000000   0.7397209600000000  0.5248652000000000  0.1784592600000000   0.7602790400000000  0.9751348000000000  0.1784592600000000   0.9897209600000000  0.2251348000000000  0.9284592600000000   0.5102790400000000  0.2748652000000000  0.9284592600000000   0.0214692300000000  0.7244581400000000  0.7694316700000000   0.9785307700000000  0.2755418600000000  0.7694316700000000   0.7285307700000000  0.9744581400000000  0.5194316700000000   0.7714692300000000  0.5255418600000000  0.5194316700000000   0.0158932400000000  0.2803999200000000  0.6151045100000000   0.4841067600000000  0.2196000800000000  0.6151045100000000   0.2341067600000000  0.5303999200000000  0.8651045100000000   0.2658932400000000  0.9696000800000000  0.8651045100000000   0.7397209600000000  0.0248652000000000  0.6784592600000000   0.7602790400000000  0.4751348000000000  0.6784592600000000   0.2500000000000000  0.7500000000000000  0.8505870900000000   0.5000000000000000  0.0000000000000000  0.6005870900000000   0.2500000000000000  0.2500000000000000  0.3505870900000000   0.5000000000000000  0.5000000000000000  0.1005870900000000   0.7500000000000000  0.7500000000000000  0.3505870900000000   0.0000000000000000  0.0000000000000000  0.1005870900000000   0.7500000000000000  0.2500000000000000  0.8505870900000000   0.0000000000000000  0.5000000000000000  0.6005870900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1 0.000 0.000 0.000