# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f4f3247-9746-4c2c-b805-487111f97684/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 Y5C2I9 / P2_1/c (14) / materials id 29426](https://mdr.nims.go.jp/datasets/7d312cab-5a54-4fdf-97e1-7e89065585c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 C Y I   1.0    10.5361582800000004    0.0000000000000000   -0.0326926800000000     0.0000000000000000   17.0338809799999993    0.0000000000000000    -7.2588525600000002    0.0000000000000000   11.8836812500000004 C Y I   8  20  36Direct   0.0695498200000000  0.5306215100000000  0.6642484300000000   0.8759000400000000  0.4148154300000000  0.3827163600000000   0.8759000400000000  0.0851845700000000  0.8827163600000000   0.1240999600000000  0.5851845700000000  0.6172836400000000   0.0695498200000000  0.9693784900000000  0.1642484300000000   0.9304501800000000  0.4693784900000000  0.3357515700000000   0.9304501800000000  0.0306215100000000  0.8357515700000000   0.1240999600000000  0.9148154300000000  0.1172836400000000   0.9908031600000000  0.5547348300000000  0.2455887500000000   0.6556178699999999  0.4420556300000000  0.1957274200000000   0.6556178699999999  0.0579443700000000  0.6957274200000000   0.3443821300000000  0.5579443700000000  0.8042725800000000   0.0091968400000000  0.4452651700000000  0.7544112500000000   0.8463474400000000  0.5407414900000000  0.4651659700000000   0.3443821300000000  0.9420556300000000  0.3042725800000000   0.0091968400000000  0.0547348300000000  0.2544112500000000   0.7975917200000000  0.3193613800000000  0.4474787400000000   0.2024082800000000  0.8193613800000000  0.0525212600000000   0.2024082800000000  0.6806386200000001  0.5525212600000000   0.7975917200000000  0.1806386200000000  0.9474787400000000   0.1536525600000000  0.0407414900000000  0.0348340300000000   0.1536525600000000  0.4592585100000000  0.5348340300000001   0.8463474400000000  0.9592585100000000  0.9651659700000000   0.0154850500000000  0.6572043900000000  0.7189051900000001   0.9845149500000000  0.1572043900000000  0.7810948100000000   0.9845149500000000  0.3427956100000000  0.2810948100000000   0.9908031600000000  0.9452651700000000  0.7455887500000000   0.0154850500000000  0.8427956100000000  0.2189051900000000   0.6813077900000000  0.9400340700000001  0.5383927700000000   0.4950234900000000  0.1834495300000000  0.7474276200000001   0.4950234900000000  0.3165504700000000  0.2474276200000000   0.5049765100000000  0.8165504700000000  0.2525723800000000   0.8998544800000000  0.6990164800000001  0.3301351100000000   0.1001455200000000  0.1990164800000000  0.1698648900000000   0.1001455200000000  0.3009835200000000  0.6698648899999999   0.8998544800000000  0.8009835199999999  0.8301351100000001   0.0957678100000000  0.8099439400000000  0.6415002800000000   0.9042321900000000  0.3099439400000000  0.8584997200000000   0.9042321900000000  0.1900560600000000  0.3584997200000000   0.0957678100000000  0.6900560600000001  0.1415002800000000   0.7108948700000000  0.8242566700000000  0.0322730300000000   0.2891051300000000  0.3242566700000000  0.4677269700000000   0.2891051300000000  0.1757433300000000  0.9677269700000000   0.7108948700000000  0.6757433300000000  0.5322730300000000   0.4735700200000000  0.0649205700000000  0.2376772800000000   0.5264299800000001  0.5649205700000000  0.2623227200000000   0.5264299800000001  0.9350794300000000  0.7623227200000000   0.4735700200000000  0.4350794300000000  0.7376772800000000   0.5049765100000000  0.6834495300000001  0.7525723800000000   0.0936075300000000  0.4341661900000000  0.1509246600000000   0.0936075300000000  0.0658338100000000  0.6509246600000000   0.9063924700000000  0.5658338100000000  0.8490753400000000   0.3060221900000000  0.8160204100000000  0.4448036000000000   0.6939778100000000  0.3160204100000000  0.0551964000000000   0.6939778100000000  0.1839795900000000  0.5551964000000000   0.3060221900000000  0.6839795900000001  0.9448036000000000   0.3186922100000000  0.4400340700000000  0.9616072300000000   0.3186922100000000  0.0599659300000000  0.4616072300000000   0.6813077900000000  0.5599659299999999  0.0383927700000000   0.3083959600000000  0.9346386400000000  0.9448128300000000   0.6916040400000000  0.4346386400000000  0.5551871700000000   0.6916040400000000  0.0653613600000000  0.0551871700000000   0.3083959600000000  0.5653613600000000  0.4448128300000000   0.9063924700000000  0.9341661900000000  0.3490753400000000vasp-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     2     1     2 0.000 0.000 0.000