# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72e4c4af-d4f2-42a7-a8ef-fc6b4a17e5b4/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 Cs2Nb6PbCl18 / R-3 (148) / materials id 569465](https://mdr.nims.go.jp/datasets/9fe88526-8c7e-4131-a857-66a02a8ff53c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  18</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   3</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  54</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Cs Nb Pb Cl   1.0     9.4911242199999997   -0.0000000200000000    0.0000000000000000    -4.7455620999999999    8.2195546900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.1207376599999996 Cs Nb Pb Cl   6  18   3  54Direct   0.6666666700000000  0.3333333300000000  0.0569659200000000   0.0000000000000000  0.0000000000000000  0.2763674200000000   0.3333333300000000  0.6666666700000000  0.3902992500000000   0.6666666700000000  0.3333333300000000  0.6097007500000000   0.0000000000000000  0.0000000000000000  0.7236325800000001   0.3333333300000000  0.6666666700000000  0.9430340800000000   0.3689634100000000  0.8593553200000000  0.2121396300000000   0.1406446800000000  0.5096080800000000  0.2121396300000000   0.4903919200000000  0.6310365900000000  0.2121396300000000   0.5260219900000001  0.8237252500000000  0.1211937100000000   0.2977032500000000  0.4739780100000000  0.1211937100000000   0.1762747500000000  0.7022967500000000  0.1211937100000000   0.0356300800000000  0.1926886600000000  0.5454729600000000   0.8073113400000000  0.8429414100000000  0.5454729600000000   0.1570585900000000  0.9643699200000000  0.5454729600000000   0.1926886600000000  0.1570585900000000  0.4545270400000000   0.9643699200000000  0.8073113400000000  0.4545270400000000   0.8429414100000000  0.0356300800000000  0.4545270400000000   0.7022967500000000  0.5260219900000001  0.8788062900000000   0.4739780100000000  0.1762747500000000  0.8788062900000000   0.8237252500000000  0.2977032500000000  0.8788062900000000   0.8593553200000000  0.4903919200000000  0.7878603700000000   0.6310365900000000  0.1406446800000000  0.7878603700000000   0.5096080800000000  0.3689634100000000  0.7878603700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.7438383100000000  0.8071234700000001  0.1660125300000000   0.5605092000000000  0.8522044100000000  0.2740566700000000   0.6033815100000000  0.0771716500000000  0.1673208100000000   0.9228283500000000  0.5262098700000000  0.1673208100000000   0.4059556900000000  0.0981425100000000  0.2699906600000000   0.0632851500000000  0.2561616900000000  0.1660125300000000   0.3749714400000000  0.8938425300000000  0.0592766700000000   0.4737901300000000  0.3966184900000000  0.1673208100000000   0.5188710800000000  0.6250285600000001  0.0592766700000000   0.9744798500000000  0.7392890300000000  0.0633426700000000   0.2916952300000000  0.4394908000000000  0.2740566700000000   0.1928765300000000  0.9367148500000000  0.1660125300000000   0.6921868099999999  0.5940443100000000  0.2699906600000000   0.1061574700000000  0.4811289200000000  0.0592766700000000   0.7648091800000000  0.0255201500000000  0.0633426700000000   0.1477955900000000  0.7083047700000000  0.2740566700000000   0.9018574900000000  0.3078131900000000  0.2699906600000000   0.2607109700000000  0.2351908200000000  0.0633426700000000   0.4105049800000000  0.1404568000000000  0.4993458600000000   0.2271758600000000  0.1855377500000000  0.6073900000000000   0.2700481800000000  0.4105049800000000  0.5006541400000000   0.5894950200000000  0.8595432000000001  0.5006541400000000   0.0726223600000000  0.4314758500000000  0.6033239900000000   0.7299518199999999  0.5894950200000000  0.4993458600000000   0.0416381100000000  0.2271758600000000  0.3926100000000000   0.1404568000000000  0.7299518199999999  0.5006541400000000   0.1855377500000000  0.9583618900000000  0.3926100000000000   0.6411465199999999  0.0726223600000000  0.3966760100000000   0.9583618900000000  0.7728241400000000  0.6073900000000000   0.8595432000000001  0.2700481800000000  0.4993458600000000   0.3588534800000000  0.9273776400000000  0.6033239900000000   0.7728241400000000  0.8144622500000001  0.3926100000000000   0.4314758500000000  0.3588534800000000  0.3966760100000000   0.8144622500000001  0.0416381100000000  0.6073900000000000   0.5685241500000000  0.6411465199999999  0.6033239900000000   0.9273776400000000  0.5685241500000000  0.3966760100000000   0.0771716500000000  0.4737901300000000  0.8326791900000000   0.8938425300000000  0.5188710800000000  0.9407233300000000   0.9367148500000000  0.7438383100000000  0.8339874700000001   0.2561616900000000  0.1928765300000000  0.8339874700000001   0.7392890300000000  0.7648091800000000  0.9366573300000000   0.3966184900000000  0.9228283500000000  0.8326791900000000   0.7083047700000000  0.5605092000000000  0.7259433300000000   0.8071234700000001  0.0632851500000000  0.8339874700000001   0.8522044100000000  0.2916952300000000  0.7259433300000000   0.3078131900000000  0.4059556900000000  0.7300093400000001   0.6250285600000001  0.1061574700000000  0.9407233300000000   0.5262098700000000  0.6033815100000000  0.8326791900000000   0.0255201500000000  0.2607109700000000  0.9366573300000000   0.4394908000000000  0.1477955900000000  0.7259433300000000   0.0981425100000000  0.6921868099999999  0.7300093400000001   0.4811289200000000  0.3749714400000000  0.9407233300000000   0.2351908200000000  0.9744798500000000  0.9366573300000000   0.5940443100000000  0.9018574900000000  0.7300093400000001vasp-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     1 0.000 0.000 0.000