# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b83e19e-1039-4eca-adf5-346d9b36c1e3/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 Cs3Sb2Cl9 / Pnma (62) / materials id 669473](https://mdr.nims.go.jp/datasets/c65377ec-97a5-4b7a-824d-c0c2c3756ccf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  72</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 Sb Cl   1.0    18.4503208299999990    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5091470700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9440671900000002 Cs Sb Cl  12   8  36Direct   0.7515750000000000  0.7500000000000000  0.7514674600000000   0.4134694300000000  0.7500000000000000  0.4175128600000000   0.2484250000000000  0.2500000000000000  0.2485325400000000   0.5865305700000000  0.2500000000000000  0.5824871400000000   0.0865305700000000  0.2500000000000000  0.9175128600000000   0.2515750000000000  0.7500000000000000  0.7485325400000000   0.0863477700000000  0.7500000000000000  0.4140124400000000   0.7484250000000000  0.2500000000000000  0.2514674600000000   0.9134694300000000  0.7500000000000000  0.0824871400000000   0.4136522300000000  0.2500000000000000  0.9140124400000000   0.9136522300000000  0.2500000000000000  0.5859875600000000   0.5863477699999999  0.7500000000000000  0.0859875600000000   0.8186627399999999  0.7500000000000000  0.4167432600000000   0.6813372600000001  0.2500000000000000  0.9167432600000001   0.1813372600000000  0.2500000000000000  0.5832567399999999   0.0012609400000000  0.2500000000000000  0.2381537900000000   0.3186627400000000  0.7500000000000000  0.0832567400000000   0.5012609400000000  0.2500000000000000  0.2618462100000000   0.4987390600000000  0.7500000000000000  0.7381537899999999   0.9987390600000000  0.7500000000000000  0.7618462100000000   0.9207022400000000  0.5102259600000000  0.8359117400000000   0.0792977600000000  0.0102259600000000  0.1640882600000000   0.9223794100000000  0.2500000000000000  0.0825945000000000   0.7505493000000000  0.9985266200000000  0.0015780300000000   0.7505493000000000  0.5014733800000000  0.0015780300000000   0.9118647000000000  0.7500000000000000  0.5837902699999999   0.4113887200000000  0.9966251000000000  0.1697513700000000   0.4207022400000000  0.5102259600000000  0.6640882600000000   0.7494507000000000  0.0014733800000000  0.5015780300000000   0.5792977600000000  0.4897740400000000  0.3359117400000000   0.0886112800000000  0.4966251000000000  0.6697513700000000   0.7494507000000000  0.4985266200000000  0.5015780300000000   0.2505493000000000  0.5014733800000000  0.4984219700000000   0.0881353000000000  0.2500000000000000  0.4162097300000000   0.4113887200000000  0.5033749000000001  0.1697513700000000   0.2505493000000000  0.9985266200000000  0.4984219700000000   0.5776205900000000  0.7500000000000000  0.5825945000000000   0.5881353000000000  0.2500000000000000  0.0837902700000000   0.9207022400000000  0.9897740400000000  0.8359117400000000   0.0792977600000000  0.4897740400000000  0.1640882600000000   0.2466143500000000  0.7500000000000000  0.2493150700000000   0.5886112800000001  0.0033749000000000  0.8302486300000000   0.9113887200000000  0.9966251000000000  0.3302486300000000   0.4207022400000000  0.9897740400000000  0.6640882600000000   0.5792977600000000  0.0102259600000000  0.3359117400000000   0.7533856500000000  0.2500000000000000  0.7506849300000000   0.4223794100000000  0.2500000000000000  0.4174055000000000   0.2494507000000000  0.0014733800000000  0.9984219700000000   0.2494507000000000  0.4985266200000000  0.9984219700000000   0.5886112800000001  0.4966251000000000  0.8302486300000000   0.2533856500000000  0.2500000000000000  0.7493150700000000   0.4118647000000000  0.7500000000000000  0.9162097300000001   0.7466143500000000  0.7500000000000000  0.2506849300000000   0.0776205900000000  0.7500000000000000  0.9174055000000000   0.9113887200000000  0.5033749000000001  0.3302486300000000   0.0886112800000000  0.0033749000000000  0.6697513700000000vasp-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     1     3     2 0.000 0.000 0.000