# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af756613-714d-49ee-aa2a-a1947f16e808/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 InH8C4NO10 / P6_222 (180) / materials id 557319](https://mdr.nims.go.jp/datasets/5b57e5b3-734e-4c78-a9e5-01c46efc9353)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   3</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  30</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 In H C N O   1.0     8.9473690999999995    0.0000000000000000    0.0000000000000000    -4.4736845599999997    7.7486489299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5468696000000008 In H C N O   3  24  12   3  30Direct   0.5000000000000000  0.5000000000000000  0.8333333300000000   0.0000000000000000  0.5000000000000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8985350800000000  0.2546981500000000  0.6536928200000001   0.8953641100000000  0.9748737100000000  0.8863951800000001   0.2546981500000000  0.3561630400000000  0.3203594900000000   0.8985350800000000  0.6438369600000000  0.6796405100000000   0.2546981500000000  0.8985350800000000  0.0129738400000000   0.0251262900000000  0.9204903700000000  0.5530618500000000   0.9748737100000000  0.8953641100000000  0.7802714800000000   0.0251262900000000  0.1046358900000000  0.7802714800000000   0.1014649200000000  0.3561630400000000  0.6796405100000000   0.9204903700000000  0.0251262900000000  0.1136048200000000   0.1014649200000000  0.7453018499999999  0.6536928200000001   0.9204903700000000  0.8953641100000000  0.2197285200000000   0.6438369600000000  0.8985350800000000  0.9870261600000000   0.7453018499999999  0.1014649200000000  0.0129738400000000   0.9748737100000000  0.0795096300000000  0.5530618500000000   0.3561630400000000  0.1014649200000000  0.9870261600000000   0.3561630400000000  0.2546981500000000  0.3463071800000000   0.0795096300000000  0.9748737100000000  0.1136048200000000   0.7453018499999999  0.6438369600000000  0.3203594900000000   0.1046358900000000  0.0251262900000000  0.8863951800000001   0.0795096300000000  0.1046358900000000  0.2197285200000000   0.8953641100000000  0.9204903700000000  0.4469381500000000   0.1046358900000000  0.0795096300000000  0.4469381500000000   0.6438369600000000  0.7453018499999999  0.3463071800000000   0.2131827200000000  0.4263654200000000  0.0000000000000000   0.3126809400000000  0.6873190600000000  0.3333333300000000   0.3746381000000000  0.6873190600000000  0.6666666700000000   0.7868172800000000  0.2131827200000000  0.3333333300000000   0.7868172800000000  0.5736345800000000  0.0000000000000000   0.2131827200000000  0.7868172800000000  0.3333333300000000   0.3126809400000000  0.6253619000000000  0.0000000000000000   0.6873190600000000  0.3126809400000000  0.3333333300000000   0.6873190600000000  0.3746381000000000  0.0000000000000000   0.5736345800000000  0.7868172800000000  0.6666666700000000   0.6253619000000000  0.3126809400000000  0.6666666700000000   0.4263654200000000  0.2131827200000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8333333300000000   0.2459754200000000  0.5478443100000000  0.2767881300000000   0.0797022300000000  0.3493637300000000  0.0618406600000000   0.5478443100000000  0.2459754200000000  0.3898785400000000   0.3493637300000000  0.0797022300000000  0.6048260100000000   0.2400963700000000  0.2400963700000000  0.3333333300000000   0.5478443100000000  0.3018688900000000  0.9434548000000000   0.2459754200000000  0.6981311100000001  0.0565452000000000   0.7303385000000000  0.0797022300000000  0.3951739900000000   0.0000000000000000  0.7599036299999999  0.6666666700000000   0.4521556900000000  0.6981311100000001  0.9434548000000000   0.7599036299999999  0.0000000000000000  0.0000000000000000   0.7303385000000000  0.6506362700000000  0.9381593400000000   0.2400963700000000  0.0000000000000000  0.0000000000000000   0.6981311100000001  0.4521556900000000  0.7232118700000000   0.9202977700000000  0.2696615000000000  0.2714926700000000   0.0797022300000000  0.7303385000000000  0.2714926700000000   0.2696615000000000  0.9202977700000000  0.3951739900000000   0.6506362700000000  0.7303385000000000  0.7285073300000000   0.2696615000000000  0.3493637300000000  0.9381593400000000   0.4521556900000000  0.7540245800000001  0.3898785400000000   0.6981311100000001  0.2459754200000000  0.6101214600000000   0.7599036299999999  0.7599036299999999  0.3333333300000000   0.0000000000000000  0.2400963700000000  0.6666666700000000   0.7540245800000001  0.4521556900000000  0.2767881300000000   0.9202977700000000  0.6506362700000000  0.0618406600000000   0.3493637300000000  0.2696615000000000  0.7285073300000000   0.3018688900000000  0.5478443100000000  0.7232118700000000   0.7540245800000001  0.3018688900000000  0.0565452000000000   0.6506362700000000  0.9202977700000000  0.6048260100000000   0.3018688900000000  0.7540245800000001  0.6101214600000000vasp-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     3     3     2 0.000 0.000 0.000