# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a7bb52a-4ed2-4ab9-aaa1-1cc7b95cd40c/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 Sm2Se3 / I-42d (122) / materials id 32594](https://mdr.nims.go.jp/datasets/0d39a3db-4c44-4a37-96eb-73f3eb231749)

## 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:  - [    -4.344848940000000,     4.344848940000000,    13.043651335000000 ] # a  - [     4.344848940000000,    -4.344848940000000,    13.043651335000000 ] # b  - [     4.344848940000000,     4.344848940000000,   -13.043651335000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.893574090000000,  0.141153630000000,  0.900220360000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.529151640000000,  0.424342000000000,  0.747364160000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.240933270000000,  0.993353730000000,  0.099779640000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.509066730000000,  0.108846370000000,  0.252420460000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.856425910000000,  0.256646270000000,  0.747579540000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.220848360000000,  0.468212520000000,  0.395190360000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.676977840000000,  0.781787480000000,  0.252635840000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.560543860000000,  0.814382880000000,  0.906005040000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.073022160000000,  0.825658000000000,  0.604809640000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.185617120000000,  0.091622160000000,  0.746160980000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.908377840000000,  0.654538820000000,  0.093994960000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.174342000000000,  0.779151640000000,  0.247364160000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.531787480000000,  0.926977840000000,  0.752635840000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.891153630000000,  0.143574090000000,  0.400220360000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.345461180000000,  0.439456140000000,  0.253839020000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.218212520000000,  0.470848360000000,  0.895190360000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.743353730000000,  0.490933270000000,  0.599779640000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.858846370000000,  0.759066730000000,  0.752420460000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.575658000000000,  0.323022160000000,  0.104809640000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.841622160000000,  0.435617120000000,  0.246160980000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.189456140000000,  0.595461180000000,  0.753839020000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.564382880000000,  0.810543860000000,  0.406005040000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.006646270000000,  0.106425910000000,  0.247579540000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.404538820000000,  0.158377840000000,  0.593994960000000 ]    mass: 78.960000  - symbol: Sm # 25    coordinates: [  0.172192880000000,  0.296826170000000,  0.388913530000000 ]    mass: 150.360000  - symbol: Sm # 26    coordinates: [  0.907912640000000,  0.783279350000000,  0.611086470000000 ]    mass: 150.360000  - symbol: Sm # 27    coordinates: [  0.583098860000000,  0.083098860000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 28    coordinates: [  0.375000000000000,  0.743127350000000,  0.868127350000000 ]    mass: 150.360000  - symbol: Sm # 29    coordinates: [  0.842087360000000,  0.953173830000000,  0.375366710000000 ]    mass: 150.360000  - symbol: Sm # 30    coordinates: [  0.166901140000000,  0.166901140000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 31    coordinates: [  0.577807120000000,  0.466720650000000,  0.624633290000000 ]    mass: 150.360000  - symbol: Sm # 32    coordinates: [  0.875000000000000,  0.506872650000000,  0.131872650000000 ]    mass: 150.360000  - symbol: Sm # 33    coordinates: [  0.046826170000000,  0.422192880000000,  0.888913530000000 ]    mass: 150.360000  - symbol: Sm # 34    coordinates: [  0.833098860000000,  0.833098860000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 35    coordinates: [  0.493127350000000,  0.625000000000000,  0.368127350000000 ]    mass: 150.360000  - symbol: Sm # 36    coordinates: [  0.256872650000000,  0.125000000000000,  0.631872650000000 ]    mass: 150.360000  - symbol: Sm # 37    coordinates: [  0.533279350000000,  0.157912640000000,  0.111086470000000 ]    mass: 150.360000  - symbol: Sm # 38    coordinates: [  0.916901140000000,  0.416901140000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 39    coordinates: [  0.703173830000000,  0.092087360000000,  0.875366710000000 ]    mass: 150.360000  - symbol: Sm # 40    coordinates: [  0.216720650000000,  0.827807120000000,  0.124633290000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.115078799494465,     0.038332824694444 ] # a*  - [     0.115078799494465,     0.000000000000000,     0.038332824694444 ] # b*  - [     0.115078799494465,     0.115078799494465,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.689697880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.689697880000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.087302670000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.573899950000000,  0.326320410000000,  0.567253680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.821277260000000,  0.926086900000000,  0.603064740000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.426100050000000,  0.673679590000000,  0.567253680000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.426100050000000,  0.826320410000000,  0.682746320000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.573899950000000,  0.173679590000000,  0.682746320000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.821277260000000,  0.573913100000000,  0.646935260000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.178722740000000,  0.073913100000000,  0.603064740000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.079922030000000,  0.826083010000000,  0.734460850000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.178722740000000,  0.426086900000000,  0.646935260000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.326083010000000,  0.420077970000000,  0.765539150000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.920077970000000,  0.173916990000000,  0.734460850000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.926086900000000,  0.321277260000000,  0.853064740000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.073913100000000,  0.678722740000000,  0.853064740000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.326320410000000,  0.073899950000000,  0.817253680000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.673916990000000,  0.579922030000000,  0.765539150000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.573913100000000,  0.321277260000000,  0.896935260000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.673679590000000,  0.926100050000000,  0.817253680000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.826320410000000,  0.926100050000000,  0.932746320000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.426086900000000,  0.678722740000000,  0.896935260000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.420077970000000,  0.826083010000000,  0.015539150000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.579922030000000,  0.173916990000000,  0.015539150000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.826083010000000,  0.579922030000000,  0.984460850000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.173679590000000,  0.073899950000000,  0.932746320000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.173916990000000,  0.420077970000000,  0.984460850000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.073899950000000,  0.826320410000000,  0.067253680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.321277260000000,  0.426086900000000,  0.103064740000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 27    coordinates: [  0.926100050000000,  0.173679590000000,  0.067253680000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 28    coordinates: [  0.926100050000000,  0.326320410000000,  0.182746320000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.073899950000000,  0.673679590000000,  0.182746320000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.321277260000000,  0.073913100000000,  0.146935260000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 31    coordinates: [  0.678722740000000,  0.573913100000000,  0.103064740000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.579922030000000,  0.326083010000000,  0.234460850000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 33    coordinates: [  0.678722740000000,  0.926086900000000,  0.146935260000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.826083010000000,  0.920077970000000,  0.265539150000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 35    coordinates: [  0.420077970000000,  0.673916990000000,  0.234460850000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 36    coordinates: [  0.426086900000000,  0.821277260000000,  0.353064740000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 37    coordinates: [  0.573913100000000,  0.178722740000000,  0.353064740000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.826320410000000,  0.573899950000000,  0.317253680000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 39    coordinates: [  0.173916990000000,  0.079922030000000,  0.265539150000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 40    coordinates: [  0.073913100000000,  0.821277260000000,  0.396935260000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 41    coordinates: [  0.173679590000000,  0.426100050000000,  0.317253680000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 42    coordinates: [  0.326320410000000,  0.426100050000000,  0.432746320000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 43    coordinates: [  0.926086900000000,  0.178722740000000,  0.396935260000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 44    coordinates: [  0.920077970000000,  0.326083010000000,  0.515539150000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 45    coordinates: [  0.079922030000000,  0.673916990000000,  0.515539150000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 46    coordinates: [  0.326083010000000,  0.079922030000000,  0.484460850000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 47    coordinates: [  0.673679590000000,  0.573899950000000,  0.432746320000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 48    coordinates: [  0.673916990000000,  0.920077970000000,  0.484460850000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Sm # 49    coordinates: [  0.256773410000000,  0.132140120000000,  0.040052760000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 50    coordinates: [  0.743226590000000,  0.867859880000000,  0.040052760000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.583098860000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 52    coordinates: [  0.118127350000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 53    coordinates: [  0.243226590000000,  0.132140120000000,  0.709947240000000 ]    mass: 150.360000    reduced_to: 53  - symbol: Sm # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.666901140000000 ]    mass: 150.360000    reduced_to: 54  - symbol: Sm # 55    coordinates: [  0.756773410000000,  0.867859880000000,  0.709947240000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 56    coordinates: [  0.881872650000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 56  - symbol: Sm # 57    coordinates: [  0.632140120000000,  0.256773410000000,  0.790052760000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.833098860000000 ]    mass: 150.360000    reduced_to: 58  - symbol: Sm # 59    coordinates: [  0.750000000000000,  0.618127350000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 60    coordinates: [  0.250000000000000,  0.381872650000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 60  - symbol: Sm # 61    coordinates: [  0.367859880000000,  0.743226590000000,  0.790052760000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.916901140000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 63    coordinates: [  0.132140120000000,  0.743226590000000,  0.959947240000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 64    coordinates: [  0.867859880000000,  0.256773410000000,  0.959947240000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 65    coordinates: [  0.756773410000000,  0.632140120000000,  0.540052760000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 66    coordinates: [  0.243226590000000,  0.367859880000000,  0.540052760000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.083098860000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 68    coordinates: [  0.618127350000000,  0.250000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 69    coordinates: [  0.743226590000000,  0.632140120000000,  0.209947240000000 ]    mass: 150.360000    reduced_to: 53  - symbol: Sm # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.166901140000000 ]    mass: 150.360000    reduced_to: 54  - symbol: Sm # 71    coordinates: [  0.256773410000000,  0.367859880000000,  0.209947240000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 72    coordinates: [  0.381872650000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 56  - symbol: Sm # 73    coordinates: [  0.132140120000000,  0.756773410000000,  0.290052760000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.333098860000000 ]    mass: 150.360000    reduced_to: 58  - symbol: Sm # 75    coordinates: [  0.250000000000000,  0.118127350000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 76    coordinates: [  0.750000000000000,  0.881872650000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 60  - symbol: Sm # 77    coordinates: [  0.867859880000000,  0.243226590000000,  0.290052760000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.416901140000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 79    coordinates: [  0.632140120000000,  0.243226590000000,  0.459947240000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 80    coordinates: [  0.367859880000000,  0.756773410000000,  0.459947240000000 ]    mass: 150.360000    reduced_to: 64supercell:  lattice:  - [     8.689697880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.689697880000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.087302670000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.573899950000000,  0.326320410000000,  0.567253680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.821277260000000,  0.926086900000000,  0.603064740000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.426100050000000,  0.673679590000000,  0.567253680000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.426100050000000,  0.826320410000000,  0.682746320000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.573899950000000,  0.173679590000000,  0.682746320000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.821277260000000,  0.573913100000000,  0.646935260000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.178722740000000,  0.073913100000000,  0.603064740000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.079922030000000,  0.826083010000000,  0.734460850000000 ]    mass: 78.960000    reduced_to: 8  - 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