# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ecaf9cd-5667-4c34-a8bd-b20cf3f40620/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 CsK2BiCl6 / C2/c (15) / materials id 571371](https://mdr.nims.go.jp/datasets/710d4cf7-9284-466c-8888-a3223cbd7a63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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 K Bi Cl   1.0    25.5733522499999992    0.0000000000000000    0.0342486300000000     0.0000000000000000    7.7335186499999997    0.0000000000000000    -2.0251804799999999    0.0000000000000000   12.7150587200000000 Cs K Bi Cl   8  16   8  48Direct   0.4487657600000000  0.7709728499999999  0.0704320800000000   0.0512342400000000  0.7290271500000001  0.9295679200000000   0.4487657600000000  0.2290271500000000  0.5704320800000000   0.0512342400000000  0.2709728500000000  0.4295679200000000   0.9487657600000000  0.2709728500000000  0.0704320800000000   0.5512342400000000  0.2290271500000000  0.9295679200000000   0.9487657600000000  0.7290271500000001  0.5704320800000000   0.5512342400000000  0.7709728499999999  0.4295679200000000   0.3420160200000000  0.1868650500000000  0.8600192500000000   0.3390488500000000  0.6802247299999999  0.6987167800000000   0.1609511500000000  0.1802247300000000  0.8012832200000000   0.1579839800000000  0.3131349500000000  0.1399807500000000   0.1579839800000000  0.6868650500000000  0.6399807500000000   0.1609511500000000  0.8197752700000001  0.3012832200000000   0.3420160200000000  0.8131349500000000  0.3600192500000000   0.3390488500000000  0.3197752700000000  0.1987167800000000   0.8420160200000000  0.6868650500000000  0.8600192500000000   0.8390488500000000  0.1802247300000000  0.6987167800000000   0.6609511500000000  0.6802247299999999  0.8012832200000000   0.6579839800000000  0.8131349500000000  0.1399807500000000   0.6579839800000000  0.1868650500000000  0.6399807500000000   0.6609511500000000  0.3197752700000000  0.3012832200000000   0.8420160200000000  0.3131349500000000  0.3600192500000000   0.8390488500000000  0.8197752700000001  0.1987167800000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2852561200000000  0.2500000000000000   0.0000000000000000  0.2147438800000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.7852561200000000  0.2500000000000000   0.5000000000000000  0.7147438800000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2505233100000000  0.6156693799999999  0.1969630900000000   0.0658116600000000  0.5463024200000000  0.1861287700000000   0.3291123800000000  0.5316161900000000  0.9756503500000000   0.3262654500000000  0.9814010500000000  0.0708295000000000   0.3262654500000000  0.0185989500000000  0.5708295000000000   0.0658116600000000  0.4536975800000000  0.6861287700000001   0.1708876200000000  0.0316161900000000  0.5243496500000000   0.0646017400000000  0.0404391900000000  0.2002872500000000   0.2494766900000000  0.8843306200000000  0.8030369100000000   0.0581293900000000  0.2336728600000000  0.9416569600000000   0.3291123800000000  0.4683838100000000  0.4756503500000000   0.2505233100000000  0.3843306200000000  0.6969630900000000   0.4418706100000000  0.2663271400000000  0.0583430400000000   0.1708876200000000  0.9683838100000000  0.0243496500000000   0.4353982600000000  0.4595608100000000  0.7997127500000000   0.1737345500000000  0.5185989500000000  0.9291705000000000   0.2494766900000000  0.1156693800000000  0.3030369100000000   0.4341883400000000  0.0463024200000000  0.3138712300000000   0.4353982600000000  0.5404391900000001  0.2997127500000000   0.0646017400000000  0.9595608100000000  0.7002872499999999   0.4341883400000000  0.9536975800000000  0.8138712299999999   0.1737345500000000  0.4814010500000000  0.4291705000000000   0.4418706100000000  0.7336728600000000  0.5583430400000000   0.0581293900000000  0.7663271400000000  0.4416569600000000   0.7505233099999999  0.1156693800000000  0.1969630900000000   0.5658116600000000  0.0463024200000000  0.1861287700000000   0.8291123800000000  0.0316161900000000  0.9756503500000000   0.8262654500000000  0.4814010500000000  0.0708295000000000   0.8262654500000000  0.5185989500000000  0.5708295000000000   0.5658116600000000  0.9536975800000000  0.6861287700000001   0.6708876200000000  0.5316161900000000  0.5243496500000000   0.5646017400000001  0.5404391900000001  0.2002872500000000   0.7494766900000001  0.3843306200000000  0.8030369100000000   0.5581293899999999  0.7336728600000000  0.9416569600000000   0.8291123800000000  0.9683838100000000  0.4756503500000000   0.7505233099999999  0.8843306200000000  0.6969630900000000   0.9418706100000001  0.7663271400000000  0.0583430400000000   0.6708876200000000  0.4683838100000000  0.0243496500000000   0.9353982600000000  0.9595608100000000  0.7997127500000000   0.6737345500000000  0.0185989500000000  0.9291705000000000   0.7494766900000001  0.6156693799999999  0.3030369100000000   0.9341883400000000  0.5463024200000000  0.3138712300000000   0.9353982600000000  0.0404391900000000  0.2997127500000000   0.5646017400000001  0.4595608100000000  0.7002872499999999   0.9341883400000000  0.4536975800000000  0.8138712299999999   0.6737345500000000  0.9814010500000000  0.4291705000000000   0.9418706100000001  0.2336728600000000  0.5583430400000000   0.5581293899999999  0.2663271400000000  0.4416569600000000vasp-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