# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ef81665-74e3-46fc-bb60-ab6cef238ac5/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 Ca3In2O6 / Pmc2_1 (26) / materials id 757442](https://mdr.nims.go.jp/datasets/1cd0319a-a4f5-420a-9f49-67b224b64655)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O   1.0     3.2153441300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8737804400000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5327800600000003 Ca In O  12   8  24Direct   0.0000000000000000  0.8468577600000000  0.8585917800000000   0.5000000000000000  0.8681466300000000  0.6514957400000000   0.5000000000000000  0.8909539700000000  0.0456493200000000   0.5000000000000000  0.1090460300000000  0.5456493200000000   0.5000000000000000  0.1318533700000000  0.1514957400000000   0.0000000000000000  0.1531422400000000  0.3585917800000000   0.0000000000000000  0.3402788100000000  0.6437860300000000   0.5000000000000000  0.3714965300000000  0.8542199600000000   0.0000000000000000  0.3872113300000000  0.0468271400000000   0.0000000000000000  0.6127886700000000  0.5468271400000000   0.5000000000000000  0.6285034700000001  0.3542199600000000   0.0000000000000000  0.6597211900000000  0.1437860300000000   0.0000000000000000  0.8738067300000000  0.4533836500000000   0.5000000000000000  0.9030343600000000  0.2730232400000000   0.5000000000000000  0.0969656400000000  0.7730232400000000   0.0000000000000000  0.1261932700000000  0.9533836500000000   0.5000000000000000  0.3820416000000000  0.4587859600000000   0.5000000000000000  0.4007293700000000  0.2342607100000000   0.5000000000000000  0.5992706300000000  0.7342607100000000   0.5000000000000000  0.6179584000000000  0.9587859600000000   0.0000000000000000  0.7511362000000000  0.9962716300000000   0.5000000000000000  0.7442479300000000  0.4883784500000000   0.5000000000000000  0.7998009500000001  0.1668136400000000   0.0000000000000000  0.7914417000000000  0.3329543700000000   0.0000000000000000  0.9655975800000000  0.7445087699999999   0.5000000000000000  0.9974549300000000  0.9061609300000000   0.0000000000000000  0.9608963600000000  0.5677890299999999   0.0000000000000000  0.0391036400000000  0.0677890300000000   0.5000000000000000  0.0025450700000000  0.4061609300000000   0.0000000000000000  0.0344024200000000  0.2445087700000000   0.0000000000000000  0.2085583000000000  0.8329543699999999   0.5000000000000000  0.2001990500000000  0.6668136400000000   0.5000000000000000  0.2557520700000000  0.9883784500000000   0.0000000000000000  0.2488638000000000  0.4962716300000000   0.5000000000000000  0.2937659900000000  0.3402777500000000   0.0000000000000000  0.2949527700000000  0.1734067800000000   0.0000000000000000  0.4675859800000000  0.7550340200000000   0.5000000000000000  0.4686938400000000  0.5817804300000000   0.0000000000000000  0.4887669500000000  0.9265939500000000   0.0000000000000000  0.5112330500000000  0.4265939500000000   0.5000000000000000  0.5313061600000000  0.0817804300000000   0.0000000000000000  0.5324140200000000  0.2550340200000000   0.0000000000000000  0.7050472300000000  0.6734067800000000   0.5000000000000000  0.7062340100000000  0.8402777500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     6     2     1 0.000 0.000 0.000