# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfb47538-d257-4234-b3bd-9eb49e5c1a57/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 La2Se3 / I-42d (122) / materials id 32798](https://mdr.nims.go.jp/datasets/e34857f3-c853-483f-9d28-98906def2feb)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.474648755000000,     4.474648755000000,    13.399752540000000 ] # a  - [     4.474648755000000,    -4.474648755000000,    13.399752540000000 ] # b  - [     4.474648755000000,     4.474648755000000,   -13.399752540000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.716563800000000,  0.594957200000000,  0.391192080000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.416417080000000,  0.916417080000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.755631500000000,  0.125000000000000,  0.130631500000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.333582920000000,  0.333582920000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.546234880000000,  0.655042800000000,  0.621606600000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.994368500000000,  0.625000000000000,  0.869368500000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.033436200000000,  0.924628280000000,  0.378393400000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.075371720000000,  0.453765120000000,  0.108807920000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.875000000000000,  0.005631500000000,  0.630631500000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.666417080000000,  0.666417080000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.375000000000000,  0.244368500000000,  0.369368500000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.344957200000000,  0.966563800000000,  0.891192080000000 ]    mass: 138.905470  - symbol: La # 13    coordinates: [  0.083582920000000,  0.583582920000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.405042800000000,  0.796234880000000,  0.121606600000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.203765120000000,  0.325371720000000,  0.608807920000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.674628280000000,  0.283436200000000,  0.878393400000000 ]    mass: 138.905470  - symbol: Se # 17    coordinates: [  0.075517180000000,  0.971847140000000,  0.253214860000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.507799040000000,  0.260073120000000,  0.903001840000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.357071280000000,  0.604797200000000,  0.096998160000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.392928720000000,  0.989926880000000,  0.747725920000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.242200960000000,  0.645202800000000,  0.252274080000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.718632280000000,  0.822302320000000,  0.746785140000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.031367720000000,  0.278152860000000,  0.603670040000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.674482820000000,  0.427697680000000,  0.396329960000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.404652690000000,  0.315006650000000,  0.250606160000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.845953470000000,  0.595347310000000,  0.910353960000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.721847140000000,  0.325517180000000,  0.753214860000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.684993350000000,  0.935599510000000,  0.089646040000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.572302320000000,  0.968632280000000,  0.246785140000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.354797200000000,  0.607071280000000,  0.596998160000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.064400490000000,  0.154046530000000,  0.749393840000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.010073120000000,  0.757799040000000,  0.403001840000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.739926880000000,  0.642928720000000,  0.247725920000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.177697680000000,  0.924482820000000,  0.896329960000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.065006650000000,  0.654652690000000,  0.750606160000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.028152860000000,  0.281367720000000,  0.103670040000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.904046530000000,  0.314400490000000,  0.249393840000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.395202800000000,  0.492200960000000,  0.752274080000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.685599510000000,  0.934993350000000,  0.589646040000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.345347310000000,  0.095953470000000,  0.410353960000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.111740614152406,     0.037314121921837 ] # a*  - [     0.111740614152406,     0.000000000000000,     0.037314121921837 ] # b*  - [     0.111740614152406,     0.111740614152406,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.949297509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.949297509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.799505079999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.134792740000000,  0.256399340000000,  0.460164460000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.916417080000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.250000000000000,  0.880631500000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.833582920000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.865207260000000,  0.756399340000000,  0.789835540000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.750000000000000,  0.119368500000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.134792740000000,  0.243600660000000,  0.789835540000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.743600660000000,  0.365207260000000,  0.710164460000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.380631500000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.666417080000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.619368500000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.256399340000000,  0.634792740000000,  0.710164460000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.583582920000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.256399340000000,  0.865207260000000,  0.539835540000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.865207260000000,  0.743600660000000,  0.460164460000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.743600660000000,  0.134792740000000,  0.539835540000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.634792740000000,  0.756399340000000,  0.960164460000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.416417080000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 19    coordinates: [  0.750000000000000,  0.380631500000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.333582920000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 21    coordinates: [  0.365207260000000,  0.256399340000000,  0.289835540000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 22    coordinates: [  0.250000000000000,  0.619368500000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 23    coordinates: [  0.634792740000000,  0.743600660000000,  0.289835540000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 24    coordinates: [  0.243600660000000,  0.865207260000000,  0.210164460000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 25    coordinates: [  0.880631500000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.166417080000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 27    coordinates: [  0.119368500000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 28    coordinates: [  0.756399340000000,  0.134792740000000,  0.210164460000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.083582920000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 30    coordinates: [  0.756399340000000,  0.365207260000000,  0.039835540000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 31    coordinates: [  0.365207260000000,  0.243600660000000,  0.960164460000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 32    coordinates: [  0.243600660000000,  0.634792740000000,  0.039835540000000 ]    mass: 138.905470    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.074772410000000,  0.178442450000000,  0.897074730000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.327637960000000,  0.575363880000000,  0.932435160000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.672362040000000,  0.424636120000000,  0.932435160000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.172362040000000,  0.575363880000000,  0.817564840000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.827637960000000,  0.424636120000000,  0.817564840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.925227590000000,  0.821557550000000,  0.897074730000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.425227590000000,  0.178442450000000,  0.852925270000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.574772410000000,  0.821557550000000,  0.852925270000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.580480060000000,  0.670126100000000,  0.734526590000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.829873900000000,  0.080480060000000,  0.765473410000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.678442450000000,  0.074772410000000,  0.647074730000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.170126100000000,  0.919519940000000,  0.765473410000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.321557550000000,  0.925227590000000,  0.647074730000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.924636120000000,  0.672362040000000,  0.682435160000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.419519940000000,  0.329873900000000,  0.734526590000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.075363880000000,  0.327637960000000,  0.682435160000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.075363880000000,  0.172362040000000,  0.567564840000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.321557550000000,  0.574772410000000,  0.602925270000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.170126100000000,  0.580480060000000,  0.484526590000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.678442450000000,  0.425227590000000,  0.602925270000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.829873900000000,  0.419519940000000,  0.484526590000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.924636120000000,  0.827637960000000,  0.567564840000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.419519940000000,  0.170126100000000,  0.515473410000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.580480060000000,  0.829873900000000,  0.515473410000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.574772410000000,  0.678442450000000,  0.397074730000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.827637960000000,  0.075363880000000,  0.432435160000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 59    coordinates: [  0.172362040000000,  0.924636120000000,  0.432435160000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 60    coordinates: [  0.672362040000000,  0.075363880000000,  0.317564840000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 61    coordinates: [  0.327637960000000,  0.924636120000000,  0.317564840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.425227590000000,  0.321557550000000,  0.397074730000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 63    coordinates: [  0.925227590000000,  0.678442450000000,  0.352925270000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 64    coordinates: [  0.074772410000000,  0.321557550000000,  0.352925270000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 65    coordinates: [  0.080480060000000,  0.170126100000000,  0.234526590000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 66    coordinates: [  0.329873900000000,  0.580480060000000,  0.265473410000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 67    coordinates: [  0.178442450000000,  0.574772410000000,  0.147074730000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 68    coordinates: [  0.670126100000000,  0.419519940000000,  0.265473410000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 69    coordinates: [  0.821557550000000,  0.425227590000000,  0.147074730000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 70    coordinates: [  0.424636120000000,  0.172362040000000,  0.182435160000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 71    coordinates: [  0.919519940000000,  0.829873900000000,  0.234526590000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 72    coordinates: [  0.575363880000000,  0.827637960000000,  0.182435160000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 73    coordinates: [  0.575363880000000,  0.672362040000000,  0.067564840000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 74    coordinates: [  0.821557550000000,  0.074772410000000,  0.102925270000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 75    coordinates: [  0.670126100000000,  0.080480060000000,  0.984526590000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 76    coordinates: [  0.178442450000000,  0.925227590000000,  0.102925270000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 77    coordinates: [  0.329873900000000,  0.919519940000000,  0.984526590000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 78    coordinates: [  0.424636120000000,  0.327637960000000,  0.067564840000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 79    coordinates: [  0.919519940000000,  0.670126100000000,  0.015473410000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 80    coordinates: [  0.080480060000000,  0.329873900000000,  0.015473410000000 ]    mass: 78.960000    reduced_to: 56supercell:  lattice:  - [     8.949297509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.949297509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.799505079999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.134792740000000,  0.256399340000000,  0.460164460000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.916417080000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.250000000000000,  0.880631500000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.833582920000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.865207260000000,  0.756399340000000,  0.789835540000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.750000000000000,  0.119368500000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.134792740000000,  0.243600660000000,  0.789835540000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.743600660000000,  0.365207260000000,  0.710164460000000 ]    mass: 138.905470    reduced_to: 8  - 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