# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/41a8cde2-c307-4b36-a731-47c62a638c37/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 Ca11InSb9 / Iba2 (45) / materials id 29722](https://mdr.nims.go.jp/datasets/ec9ffab4-4a56-4503-8cc8-27f2ac2cb7a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 Ca In Sb   1.0    11.7411937399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3721855699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.6429226800000016 Ca In Sb  44   4  36Direct   0.4290296000000000  0.2214671600000000  0.6542731700000000   0.5709704000000000  0.7785328400000000  0.6542731700000000   0.0709704000000000  0.7214671600000000  0.6542731700000000   0.9290296000000000  0.2785328400000000  0.6542731700000000   0.6832296000000000  0.0535824200000000  0.6251786100000001   0.3167704000000000  0.9464175800000000  0.6251786100000001   0.3167704000000000  0.0535824200000000  0.1251786100000000   0.6832296000000000  0.9464175800000000  0.1251786100000000   0.4144312100000000  0.2277328600000000  0.3364294200000000   0.5855687900000000  0.7722671400000000  0.3364294200000000   0.0855687900000000  0.7277328599999999  0.3364294200000000   0.9144312100000000  0.2722671400000000  0.3364294200000000   0.6847139900000000  0.0583983800000000  0.3672961900000000   0.3152860100000000  0.9416016200000000  0.3672961900000000   0.3152860100000000  0.0583983800000000  0.8672961900000000   0.6847139900000000  0.9416016200000000  0.8672961900000000   0.3359263500000000  0.6751212700000000  0.4948939000000000   0.6640736500000000  0.3248787300000000  0.4948939000000000   0.1640736500000000  0.1751212700000000  0.4948939000000000   0.8359263500000000  0.8248787300000000  0.4948939000000000   0.0000000000000000  0.0000000000000000  0.6708332100000001   0.0000000000000000  0.0000000000000000  0.1708332100000000   0.9290296000000000  0.7214671600000000  0.1542731700000000   0.0709704000000000  0.2785328400000000  0.1542731700000000   0.5709704000000000  0.2214671600000000  0.1542731700000000   0.4290296000000000  0.7785328400000000  0.1542731700000000   0.1832296000000000  0.5535824200000000  0.1251786100000000   0.8167704000000000  0.4464175800000000  0.1251786100000000   0.8167704000000000  0.5535824200000000  0.6251786100000001   0.1832296000000000  0.4464175800000000  0.6251786100000001   0.9144312100000000  0.7277328599999999  0.8364294200000000   0.0855687900000000  0.2722671400000000  0.8364294200000000   0.5855687900000000  0.2277328600000000  0.8364294200000000   0.4144312100000000  0.7722671400000000  0.8364294200000000   0.1847139900000000  0.5583983800000001  0.8672961900000000   0.8152860100000000  0.4416016200000000  0.8672961900000000   0.8152860100000000  0.5583983800000001  0.3672961900000000   0.1847139900000000  0.4416016200000000  0.3672961900000000   0.8359263500000000  0.1751212700000000  0.9948939000000000   0.1640736500000000  0.8248787300000000  0.9948939000000000   0.6640736500000000  0.6751212700000000  0.9948939000000000   0.3359263500000000  0.3248787300000000  0.9948939000000000   0.5000000000000000  0.5000000000000000  0.1708332100000000   0.5000000000000000  0.5000000000000000  0.6708332100000001   0.0000000000000000  0.0000000000000000  0.3849575900000000   0.0000000000000000  0.0000000000000000  0.8849575900000000   0.5000000000000000  0.5000000000000000  0.8849575900000000   0.5000000000000000  0.5000000000000000  0.3849575900000000   0.8668085300000000  0.1191699300000000  0.5014805200000000   0.1331914700000000  0.8808300700000000  0.5014805200000000   0.6331914700000000  0.6191699300000000  0.5014805200000000   0.3668085300000000  0.3808300700000000  0.5014805200000000   0.5000000000000000  0.0000000000000000  0.7476935499999999   0.5000000000000000  0.0000000000000000  0.2476935500000000   0.1771717700000000  0.1767436700000000  0.6787161100000000   0.8228282300000000  0.8232563300000000  0.6787161100000000   0.8228282300000000  0.1767436700000000  0.1787161100000000   0.1771717700000000  0.8232563300000000  0.1787161100000000   0.4641039400000000  0.1104774400000000  0.4929233000000000   0.5358960600000000  0.8895225600000000  0.4929233000000000   0.0358960600000000  0.6104774399999999  0.4929233000000000   0.9641039400000000  0.3895225600000000  0.4929233000000000   0.1551144800000000  0.1452886500000000  0.3030266000000000   0.8448855200000001  0.8547113500000000  0.3030266000000000   0.8448855200000001  0.1452886500000000  0.8030266000000000   0.1551144800000000  0.8547113500000000  0.8030266000000000   0.3668085300000000  0.6191699300000000  0.0014805200000000   0.6331914700000000  0.3808300700000000  0.0014805200000000   0.1331914700000000  0.1191699300000000  0.0014805200000000   0.8668085300000000  0.8808300700000000  0.0014805200000000   0.0000000000000000  0.5000000000000000  0.2476935500000000   0.0000000000000000  0.5000000000000000  0.7476935499999999   0.6771717700000000  0.6767436700000000  0.1787161100000000   0.3228282300000000  0.3232563300000000  0.1787161100000000   0.3228282300000000  0.6767436700000000  0.6787161100000000   0.6771717700000000  0.3232563300000000  0.6787161100000000   0.9641039400000000  0.6104774399999999  0.9929233000000000   0.0358960600000000  0.3895225600000000  0.9929233000000000   0.5358960600000000  0.1104774400000000  0.9929233000000000   0.4641039400000000  0.8895225600000000  0.9929233000000000   0.6551144799999999  0.6452886500000000  0.8030266000000000   0.3448855200000000  0.3547113500000000  0.8030266000000000   0.3448855200000000  0.6452886500000000  0.3030266000000000   0.6551144799999999  0.3547113500000000  0.3030266000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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