# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ff47fc1-cee7-456c-9be4-18ab81ecab4d/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 Cs3B12H12Br / R-3m (166) / materials id 542819](https://mdr.nims.go.jp/datasets/93dd6f37-519a-43fc-9074-fde4dad6708e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   3</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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 Cs Br B H   1.0    10.2992651800000008    0.0000000000000000    0.0000000000000000    -5.1496325900000004    8.9194252899999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6128431100000000 Cs Br B H   9   3  36  36Direct   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.8852817300000000  0.9426408600000000  0.8845654100000000   0.0573591400000000  0.9426408600000000  0.8845654100000000   0.0573591400000000  0.1147182700000000  0.8845654100000000   0.9426408600000000  0.8852817300000000  0.1154345900000000   0.1147182700000000  0.0573591400000000  0.1154345900000000   0.9426408600000000  0.0573591400000000  0.1154345900000000   0.4809407300000000  0.2404703500000000  0.3607298300000000   0.7595296499999999  0.2404703500000000  0.3607298300000000   0.7595296499999999  0.5190592700000001  0.3607298300000000   0.2404703500000000  0.4809407300000000  0.6392701700000001   0.5190592700000001  0.7595296499999999  0.6392701700000001   0.2404703500000000  0.7595296499999999  0.6392701700000001   0.5519484000000000  0.2759741900000000  0.2178987400000000   0.7240258100000000  0.2759741900000000  0.2178987400000000   0.7240258100000000  0.4480516000000000  0.2178987400000000   0.6093075299999999  0.2186150600000000  0.4487679200000000   0.7813849400000000  0.3906924700000000  0.4487679200000000   0.6093075299999999  0.3906924700000000  0.4487679200000000   0.1476074000000000  0.5738036900000000  0.6940631600000000   0.4261963100000000  0.5738036900000000  0.6940631600000000   0.4261963100000000  0.8523925999999999  0.6940631600000000   0.9071370200000000  0.8142740600000000  0.9726035000000000   0.1857259400000000  0.0928629800000000  0.9726035000000000   0.9071370200000000  0.0928629800000000  0.9726035000000000   0.2186150600000000  0.6093075299999999  0.5512320800000000   0.3906924700000000  0.6093075299999999  0.5512320800000000   0.3906924700000000  0.7813849400000000  0.5512320800000000   0.2759741900000000  0.5519484000000000  0.7821012600000000   0.4480516000000000  0.7240258100000000  0.7821012600000000   0.2759741900000000  0.7240258100000000  0.7821012600000000   0.8142740600000000  0.9071370200000000  0.0273965000000000   0.0928629800000000  0.9071370200000000  0.0273965000000000   0.0928629800000000  0.1857259400000000  0.0273965000000000   0.5738036900000000  0.1476074000000000  0.3059368400000000   0.8523925999999999  0.4261963100000000  0.3059368400000000   0.5738036900000000  0.4261963100000000  0.3059368400000000   0.1978415600000000  0.0989207800000000  0.1976161200000000   0.9010792200000000  0.0989207800000000  0.1976161200000000   0.9010792200000000  0.8021584400000000  0.1976161200000000   0.0989207800000000  0.1978415600000000  0.8023838800000000   0.8021584400000000  0.9010792200000000  0.8023838800000000   0.0989207800000000  0.9010792200000000  0.8023838800000000   0.3476407800000000  0.1738204000000000  0.3813986800000000   0.8261796000000000  0.1738204000000000  0.3813986800000000   0.8261796000000000  0.6523592200000000  0.3813986800000000   0.1738204000000000  0.3476407800000000  0.6186013200000000   0.6523592200000000  0.8261796000000000  0.6186013200000000   0.1738204000000000  0.8261796000000000  0.6186013200000000   0.8645082300000000  0.4322541100000000  0.5309494500000000   0.5677458900000000  0.4322541100000000  0.5309494500000000   0.5677458900000000  0.1354917700000000  0.5309494500000000   0.7655874499999999  0.5311749000000000  0.1357172200000000   0.4688251000000000  0.2344125500000000  0.1357172200000000   0.7655874499999999  0.2344125500000000  0.1357172200000000   0.0143074500000000  0.5071537300000000  0.7147320200000000   0.4928462700000000  0.5071537300000000  0.7147320200000000   0.4928462700000000  0.9856925500000000  0.7147320200000000   0.8404870600000001  0.6809741200000000  0.9519346500000000   0.3190258800000000  0.1595129400000000  0.9519346500000000   0.8404870600000001  0.1595129400000000  0.9519346500000000   0.5311749000000000  0.7655874499999999  0.8642827800000000   0.2344125500000000  0.7655874499999999  0.8642827800000000   0.2344125500000000  0.4688251000000000  0.8642827800000000   0.4322541100000000  0.8645082300000000  0.4690505500000000   0.1354917700000000  0.5677458900000000  0.4690505500000000   0.4322541100000000  0.5677458900000000  0.4690505500000000   0.6809741200000000  0.8404870600000001  0.0480653500000000   0.1595129400000000  0.8404870600000001  0.0480653500000000   0.1595129400000000  0.3190258800000000  0.0480653500000000   0.5071537300000000  0.0143074500000000  0.2852679800000000   0.9856925500000000  0.4928462700000000  0.2852679800000000   0.5071537300000000  0.4928462700000000  0.2852679800000000vasp-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