# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68c84ac7-a70e-4ed5-9162-743242685804/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 Ba4Nd2Cd3Se10 / Cmc2_1 (36) / materials id 10409](https://mdr.nims.go.jp/datasets/00fc27af-beb6-42b2-beae-ade9f1dd4fd1)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.168403235000000,    -9.349755965000000,     0.000000000000000 ] # a  - [     2.168403235000000,     9.349755965000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.423510830000001 ] # c  points:  - symbol: Se # 1    coordinates: [  0.918464890000000,  0.081535110000000,  0.325166970000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.081535110000000,  0.918464890000000,  0.825166970000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.904270430000000,  0.095729570000000,  0.181029590000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.095729570000000,  0.904270430000000,  0.681029590000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.843693510000000,  0.156306490000000,  0.490636540000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.156306490000000,  0.843693510000000,  0.990636540000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.840595820000000,  0.159404180000000,  0.017445110000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.159404180000000,  0.840595820000000,  0.517445110000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.741080790000000,  0.258919210000000,  0.772469510000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.258919210000000,  0.741080790000000,  0.272469510000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.710193130000000,  0.289806870000000,  0.375619580000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.289806870000000,  0.710193130000000,  0.875619580000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.706276150000000,  0.293723850000000,  0.132250210000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.293723850000000,  0.706276150000000,  0.632250210000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.570152040000000,  0.429847960000000,  0.247644510000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.429847960000000,  0.570152040000000,  0.747644510000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.514583910000000,  0.485416090000000,  0.428120780000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.485416090000000,  0.514583910000000,  0.928120780000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.492589390000000,  0.507410610000000,  0.574346640000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.507410610000000,  0.492589390000000,  0.074346640000000 ]    mass: 78.960000  - symbol: Cd # 21    coordinates: [  0.714593860000000,  0.285406140000000,  0.231952550000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.285406140000000,  0.714593860000000,  0.731952550000000 ]    mass: 112.411000  - symbol: Cd # 23    coordinates: [  0.655743330000000,  0.344256670000000,  0.460388250000000 ]    mass: 112.411000  - symbol: Cd # 24    coordinates: [  0.344256670000000,  0.655743330000000,  0.960388250000000 ]    mass: 112.411000  - symbol: Cd # 25    coordinates: [  0.647130810000000,  0.352869190000000,  0.045484100000000 ]    mass: 112.411000  - symbol: Cd # 26    coordinates: [  0.352869190000000,  0.647130810000000,  0.545484100000000 ]    mass: 112.411000  - symbol: Ba # 27    coordinates: [  0.093088150000000,  0.906911850000000,  0.338744920000000 ]    mass: 137.327000  - symbol: Ba # 28    coordinates: [  0.906911850000000,  0.093088150000000,  0.838744920000000 ]    mass: 137.327000  - symbol: Ba # 29    coordinates: [  0.074406450000000,  0.925593550000000,  0.157916440000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.925593550000000,  0.074406450000000,  0.657916440000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.667364910000000,  0.332635090000000,  0.607969170000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.332635090000000,  0.667364910000000,  0.107969170000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.666046650000000,  0.333953350000000,  0.893799080000000 ]    mass: 137.327000  - symbol: Ba # 34    coordinates: [  0.333953350000000,  0.666046650000000,  0.393799080000000 ]    mass: 137.327000  - symbol: Nd # 35    coordinates: [  0.003454400000000,  0.996545600000000,  0.499254500000000 ]    mass: 144.242000  - symbol: Nd # 36    coordinates: [  0.996545600000000,  0.003454400000000,  0.999254500000000 ]    mass: 144.242000  - symbol: Nd # 37    coordinates: [  0.585408740000000,  0.414591260000000,  0.753891560000000 ]    mass: 144.242000  - symbol: Nd # 38    coordinates: [  0.414591260000000,  0.585408740000000,  0.253891560000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.230584418953793,    -0.053477331587231,     0.000000000000000 ] # a*  - [     0.230584418953793,     0.053477331587231,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.036465061173205 ] # c*unit_cell:  lattice:  - [     4.336806470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.699511930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.423510830000001 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.081535110000000,  0.325166970000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.418464890000000,  0.825166970000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.095729570000000,  0.181029590000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.404270430000000,  0.681029590000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.156306490000000,  0.490636540000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.343693510000000,  0.990636540000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.159404180000000,  0.017445110000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.500000000000000,  0.340595820000000,  0.517445110000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.258919210000000,  0.772469510000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.500000000000000,  0.241080790000000,  0.272469510000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.000000000000000,  0.289806870000000,  0.375619580000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.210193130000000,  0.875619580000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.000000000000000,  0.293723850000000,  0.132250210000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.500000000000000,  0.206276150000000,  0.632250210000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.000000000000000,  0.429847960000000,  0.247644510000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.500000000000000,  0.070152040000000,  0.747644510000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.000000000000000,  0.485416090000000,  0.428120780000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.500000000000000,  0.014583910000000,  0.928120780000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.500000000000000,  0.007410610000000,  0.574346640000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.000000000000000,  0.492589390000000,  0.074346640000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.500000000000000,  0.581535110000000,  0.325166970000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 22    coordinates: [  0.000000000000000,  0.918464890000000,  0.825166970000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 23    coordinates: [  0.500000000000000,  0.595729570000000,  0.181029590000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 24    coordinates: [  0.000000000000000,  0.904270430000000,  0.681029590000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 25    coordinates: [  0.500000000000000,  0.656306490000000,  0.490636540000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 26    coordinates: [  0.000000000000000,  0.843693510000000,  0.990636540000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 27    coordinates: [  0.500000000000000,  0.659404180000000,  0.017445110000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 28    coordinates: [  0.000000000000000,  0.840595820000000,  0.517445110000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 29    coordinates: [  0.500000000000000,  0.758919210000000,  0.772469510000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 30    coordinates: [  0.000000000000000,  0.741080790000000,  0.272469510000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 31    coordinates: [  0.500000000000000,  0.789806870000000,  0.375619580000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 32    coordinates: [  0.000000000000000,  0.710193130000000,  0.875619580000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 33    coordinates: [  0.500000000000000,  0.793723850000000,  0.132250210000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 34    coordinates: [  0.000000000000000,  0.706276150000000,  0.632250210000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.929847960000000,  0.247644510000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 36    coordinates: [  0.000000000000000,  0.570152040000000,  0.747644510000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 37    coordinates: [  0.500000000000000,  0.985416090000000,  0.428120780000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 38    coordinates: [  0.000000000000000,  0.514583910000000,  0.928120780000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 39    coordinates: [  0.000000000000000,  0.507410610000000,  0.574346640000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 40    coordinates: [  0.500000000000000,  0.992589390000000,  0.074346640000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Cd # 41    coordinates: [  0.000000000000000,  0.285406140000000,  0.231952550000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.500000000000000,  0.214593860000000,  0.731952550000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.000000000000000,  0.344256670000000,  0.460388250000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 44    coordinates: [  0.500000000000000,  0.155743330000000,  0.960388250000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 45    coordinates: [  0.000000000000000,  0.352869190000000,  0.045484100000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 46    coordinates: [  0.500000000000000,  0.147130810000000,  0.545484100000000 ]    mass: 112.411000    reduced_to: 46  - symbol: Cd # 47    coordinates: [  0.500000000000000,  0.785406140000000,  0.231952550000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 48    coordinates: [  0.000000000000000,  0.714593860000000,  0.731952550000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 49    coordinates: [  0.500000000000000,  0.844256670000000,  0.460388250000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 50    coordinates: [  0.000000000000000,  0.655743330000000,  0.960388250000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.852869190000000,  0.045484100000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 52    coordinates: [  0.000000000000000,  0.647130810000000,  0.545484100000000 ]    mass: 112.411000    reduced_to: 46  - symbol: Ba # 53    coordinates: [  0.500000000000000,  0.406911850000000,  0.338744920000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 54    coordinates: [  0.000000000000000,  0.093088150000000,  0.838744920000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.500000000000000,  0.425593550000000,  0.157916440000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.000000000000000,  0.074406450000000,  0.657916440000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.000000000000000,  0.332635090000000,  0.607969170000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.500000000000000,  0.167364910000000,  0.107969170000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.000000000000000,  0.333953350000000,  0.893799080000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.500000000000000,  0.166046650000000,  0.393799080000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Ba # 61    coordinates: [  0.000000000000000,  0.906911850000000,  0.338744920000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 62    coordinates: [  0.500000000000000,  0.593088150000000,  0.838744920000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 63    coordinates: [  0.000000000000000,  0.925593550000000,  0.157916440000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 64    coordinates: [  0.500000000000000,  0.574406450000000,  0.657916440000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 65    coordinates: [  0.500000000000000,  0.832635090000000,  0.607969170000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 66    coordinates: [  0.000000000000000,  0.667364910000000,  0.107969170000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 67    coordinates: [  0.500000000000000,  0.833953350000000,  0.893799080000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 68    coordinates: [  0.000000000000000,  0.666046650000000,  0.393799080000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Nd # 69    coordinates: [  0.500000000000000,  0.496545600000000,  0.499254500000000 ]    mass: 144.242000    reduced_to: 69  - symbol: Nd # 70    coordinates: [  0.000000000000000,  0.003454400000000,  0.999254500000000 ]    mass: 144.242000    reduced_to: 70  - symbol: Nd # 71    coordinates: [  0.000000000000000,  0.414591260000000,  0.753891560000000 ]    mass: 144.242000    reduced_to: 71  - symbol: Nd # 72    coordinates: [  0.500000000000000,  0.085408740000000,  0.253891560000000 ]    mass: 144.242000    reduced_to: 72  - symbol: Nd # 73    coordinates: [  0.000000000000000,  0.996545600000000,  0.499254500000000 ]    mass: 144.242000    reduced_to: 69  - symbol: Nd # 74    coordinates: [  0.500000000000000,  0.503454400000000,  0.999254500000000 ]    mass: 144.242000    reduced_to: 70  - symbol: Nd # 75    coordinates: [  0.500000000000000,  0.914591260000000,  0.753891560000000 ]    mass: 144.242000    reduced_to: 71  - symbol: Nd # 76    coordinates: [  0.000000000000000,  0.585408740000000,  0.253891560000000 ]    mass: 144.242000    reduced_to: 72supercell:  lattice:  - [     4.336806470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.699511930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.423510830000001 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.081535110000000,  0.325166970000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.418464890000000,  0.825166970000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.095729570000000,  0.181029590000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.404270430000000,  0.681029590000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.156306490000000,  0.490636540000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.343693510000000,  0.990636540000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.159404180000000,  0.017445110000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.500000000000000,  0.340595820000000,  0.517445110000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.258919210000000,  0.772469510000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.500000000000000,  0.241080790000000,  0.272469510000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.000000000000000,  0.289806870000000,  0.375619580000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.210193130000000,  0.875619580000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.000000000000000,  0.293723850000000,  0.132250210000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.500000000000000,  0.206276150000000,  0.632250210000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.000000000000000,  0.429847960000000,  0.247644510000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.500000000000000,  0.070152040000000,  0.747644510000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.000000000000000,  0.485416090000000,  0.428120780000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.500000000000000,  0.014583910000000,  0.928120780000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.500000000000000,  0.007410610000000,  0.574346640000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.000000000000000,  0.492589390000000,  0.074346640000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.500000000000000,  0.581535110000000,  0.325166970000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 22    coordinates: [  0.000000000000000,  0.918464890000000,  0.825166970000000 ]    mass: 78.960000    reduced_to: 2  - 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