# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e10a23b6-9952-46b0-af0c-216656b3e2c7/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(TeCl)6 / Pbcm (57) / materials id 31305](https://mdr.nims.go.jp/datasets/d6c02242-63a0-4933-9f50-bf350a63e86b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   8</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 = 341.213600     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 Cl Te Hf   1.0    11.0515132699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8823488099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9002578000000003 Cl Te Hf  24  24   4Direct   0.8406750500000000  0.0821970000000000  0.1163684600000000   0.1593249500000000  0.5821970000000001  0.1163684600000000   0.8406750500000000  0.0821970000000000  0.3836315400000000   0.6394010700000000  0.3310723600000000  0.3821525700000000   0.3605989300000000  0.8310723600000001  0.1178474300000000   0.6394010700000000  0.1689276400000000  0.6178474300000000   0.3605989300000000  0.6689276399999999  0.8821525700000000   0.3605989300000000  0.6689276399999999  0.6178474300000000   0.6394010700000000  0.1689276400000000  0.8821525700000000   0.3605989300000000  0.8310723600000001  0.3821525700000000   0.6394010700000000  0.3310723600000000  0.1178474300000000   0.0938795800000000  0.6568085500000000  0.7500000000000000   0.9061204200000000  0.1568085500000000  0.7500000000000000   0.0938795800000000  0.8431914500000000  0.2500000000000000   0.9061204200000000  0.3431914500000000  0.2500000000000000   0.4258180100000000  0.9447108900000000  0.7500000000000000   0.5741819900000000  0.4447108900000000  0.7500000000000000   0.4258180100000000  0.5552891099999999  0.2500000000000000   0.5741819900000000  0.0552891100000000  0.2500000000000000   0.1593249500000000  0.9178030000000000  0.6163684600000000   0.1593249500000000  0.9178030000000000  0.8836315400000000   0.8406750500000000  0.4178030000000000  0.8836315400000000   0.1593249500000000  0.5821970000000001  0.3836315400000000   0.8406750500000000  0.4178030000000000  0.6163684600000000   0.2780099800000000  0.2646268300000000  0.2500000000000000   0.7219900200000000  0.7353731700000000  0.7500000000000000   0.1841616800000000  0.4037757700000000  0.9010165700000000   0.0203705000000000  0.2500000000000000  0.5000000000000000   0.9796295000000000  0.7500000000000000  0.0000000000000000   0.9796295000000000  0.7500000000000000  0.5000000000000000   0.0203705000000000  0.2500000000000000  0.0000000000000000   0.3878976900000000  0.3700264300000000  0.4683104600000000   0.6121023100000000  0.8700264300000000  0.0316895400000000   0.3878976900000000  0.1299735700000000  0.5316895400000000   0.6121023100000000  0.6299735700000000  0.9683104600000000   0.6121023100000000  0.6299735700000000  0.5316895400000000   0.3878976900000000  0.1299735700000000  0.9683104600000000   0.6121023100000000  0.8700264300000000  0.4683104600000000   0.3878976900000000  0.3700264300000000  0.0316895400000000   0.1841616800000000  0.4037757700000000  0.5989834300000000   0.8158383200000000  0.9037757700000000  0.9010165700000000   0.1841616800000000  0.0962242300000000  0.4010165700000000   0.8158383200000000  0.5962242300000000  0.0989834300000000   0.8158383200000000  0.5962242300000000  0.4010165700000000   0.1841616800000000  0.0962242300000000  0.0989834300000000   0.8158383200000000  0.9037757700000000  0.5989834300000000   0.7219900200000000  0.7646268300000000  0.2500000000000000   0.2780099800000000  0.2353731700000000  0.7500000000000000   0.2627016200000000  0.7950353200000000  0.7500000000000000   0.2627016200000000  0.7049646800000000  0.2500000000000000   0.7372983799999999  0.2049646800000000  0.2500000000000000   0.7372983799999999  0.2950353200000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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