# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e4e0c21-31e9-4964-8ca9-c109b73fffe9/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 Sm2Se2O / Pnma (62) / materials id 755184](https://mdr.nims.go.jp/datasets/d1fd248f-7df0-4951-a1a1-b426c0be3e1c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 16.154336700000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.967635140000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.969340040000000, 0.250000000000000, 0.628843110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.061902882091098, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252039304198722, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141499706658373 ] # c*unit_cell: lattice: - [ 16.154336700000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.967635140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.067152460000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.038342700000000, 0.750000000000000, 0.699236520000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.162473460000000, 0.750000000000000, 0.259638990000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.337526540000000, 0.250000000000000, 0.759638990000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.461657300000000, 0.250000000000000, 0.199236520000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.538342700000000, 0.750000000000000, 0.800763480000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.662473460000000, 0.750000000000000, 0.240361010000000 ] mass: 150.360000 reduced_to: 6 - symbol: Sm # 7 coordinates: [ 0.837526540000000, 0.250000000000000, 0.740361010000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.961657300000000, 0.250000000000000, 0.300763480000000 ] mass: 150.360000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.099931190000000, 0.250000000000000, 0.008649250000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.178129630000000, 0.250000000000000, 0.553433890000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.321870370000000, 0.750000000000000, 0.053433890000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.400068810000000, 0.750000000000000, 0.508649250000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.599931190000000, 0.250000000000000, 0.491350750000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.678129630000000, 0.250000000000000, 0.946566110000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.821870370000000, 0.750000000000000, 0.446566110000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.900068810000000, 0.750000000000000, 0.991350750000000 ] mass: 78.960000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.030659960000000, 0.750000000000000, 0.371156890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.469340040000000, 0.250000000000000, 0.871156890000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.530659960000000, 0.750000000000000, 0.128843110000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.969340040000000, 0.250000000000000, 0.628843110000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 16.154336700000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.902905420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.134304920000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.038342700000000, 0.250000000000000, 0.349618260000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.038342700000000, 0.583333333333333, 0.349618260000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.038342700000000, 0.916666666666667, 0.349618260000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.038342700000000, 0.250000000000000, 0.849618260000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.038342700000000, 0.583333333333333, 0.849618260000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.038342700000000, 0.916666666666667, 0.849618260000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.162473460000000, 0.250000000000000, 0.129819495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.162473460000000, 0.583333333333333, 0.129819495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.162473460000000, 0.916666666666667, 0.129819495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 10 coordinates: [ 0.162473460000000, 0.250000000000000, 0.629819495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 11 coordinates: [ 0.162473460000000, 0.583333333333333, 0.629819495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 12 coordinates: [ 0.162473460000000, 0.916666666666667, 0.629819495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 13 coordinates: [ 0.337526540000000, 0.083333333333333, 0.379819495000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.337526540000000, 0.416666666666667, 0.379819495000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.337526540000000, 0.750000000000000, 0.379819495000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.337526540000000, 0.083333333333333, 0.879819495000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 17 coordinates: [ 0.337526540000000, 0.416666666666667, 0.879819495000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 18 coordinates: [ 0.337526540000000, 0.750000000000000, 0.879819495000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 19 coordinates: [ 0.461657300000000, 0.083333333333333, 0.099618260000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.461657300000000, 0.416666666666667, 0.099618260000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 21 coordinates: [ 0.461657300000000, 0.750000000000000, 0.099618260000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 22 coordinates: [ 0.461657300000000, 0.083333333333333, 0.599618260000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 23 coordinates: [ 0.461657300000000, 0.416666666666667, 0.599618260000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 24 coordinates: [ 0.461657300000000, 0.750000000000000, 0.599618260000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 25 coordinates: [ 0.538342700000000, 0.250000000000000, 0.400381740000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.538342700000000, 0.583333333333333, 0.400381740000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 27 coordinates: [ 0.538342700000000, 0.916666666666667, 0.400381740000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 28 coordinates: [ 0.538342700000000, 0.250000000000000, 0.900381740000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 29 coordinates: [ 0.538342700000000, 0.583333333333333, 0.900381740000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 30 coordinates: [ 0.538342700000000, 0.916666666666667, 0.900381740000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 31 coordinates: [ 0.662473460000000, 0.250000000000000, 0.120180505000000 ] mass: 150.360000 reduced_to: 31 - symbol: Sm # 32 coordinates: [ 0.662473460000000, 0.583333333333333, 0.120180505000000 ] mass: 150.360000 reduced_to: 31 - symbol: Sm # 33 coordinates: [ 0.662473460000000, 0.916666666666667, 0.120180505000000 ] mass: 150.360000 reduced_to: 31 - symbol: Sm # 34 coordinates: [ 0.662473460000000, 0.250000000000000, 0.620180505000000 ] mass: 150.360000 reduced_to: 31 - symbol: Sm # 35 coordinates: [ 0.662473460000000, 0.583333333333333, 0.620180505000000 ] mass: 150.360000 reduced_to: 31 - symbol: Sm # 36 coordinates: [ 0.662473460000000, 0.916666666666667, 0.620180505000000 ] mass: 150.360000 reduced_to: 31 - symbol: Sm # 37 coordinates: [ 0.837526540000000, 0.083333333333333, 0.370180505000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 38 coordinates: [ 0.837526540000000, 0.416666666666667, 0.370180505000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 39 coordinates: [ 0.837526540000000, 0.750000000000000, 0.370180505000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 40 coordinates: [ 0.837526540000000, 0.083333333333333, 0.870180505000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 41 coordinates: [ 0.837526540000000, 0.416666666666667, 0.870180505000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 42 coordinates: [ 0.837526540000000, 0.750000000000000, 0.870180505000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 43 coordinates: [ 0.961657300000000, 0.083333333333333, 0.150381740000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 44 coordinates: [ 0.961657300000000, 0.416666666666667, 0.150381740000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 45 coordinates: [ 0.961657300000000, 0.750000000000000, 0.150381740000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 46 coordinates: [ 0.961657300000000, 0.083333333333333, 0.650381740000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 47 coordinates: [ 0.961657300000000, 0.416666666666667, 0.650381740000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 48 coordinates: [ 0.961657300000000, 0.750000000000000, 0.650381740000000 ] mass: 150.360000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.099931190000000, 0.083333333333333, 0.004324625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.099931190000000, 0.416666666666667, 0.004324625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.099931190000000, 0.750000000000000, 0.004324625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.099931190000000, 0.083333333333333, 0.504324625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.099931190000000, 0.416666666666667, 0.504324625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.099931190000000, 0.750000000000000, 0.504324625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.178129630000000, 0.083333333333333, 0.276716945000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.178129630000000, 0.416666666666667, 0.276716945000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.178129630000000, 0.750000000000000, 0.276716945000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.178129630000000, 0.083333333333333, 0.776716945000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.178129630000000, 0.416666666666667, 0.776716945000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.178129630000000, 0.750000000000000, 0.776716945000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.321870370000000, 0.250000000000000, 0.026716945000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.321870370000000, 0.583333333333333, 0.026716945000000 ] mass: 78.960000 reduced_to: 61 - 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symbol: Se # 72 coordinates: [ 0.400068810000000, 0.916666666666667, 0.754324625000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.599931190000000, 0.083333333333333, 0.245675375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.599931190000000, 0.416666666666667, 0.245675375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.599931190000000, 0.750000000000000, 0.245675375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.599931190000000, 0.083333333333333, 0.745675375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.599931190000000, 0.416666666666667, 0.745675375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.599931190000000, 0.750000000000000, 0.745675375000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.678129630000000, 0.083333333333333, 0.473283055000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.678129630000000, 0.416666666666667, 0.473283055000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.678129630000000, 0.750000000000000, 0.473283055000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.678129630000000, 0.083333333333333, 0.973283055000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.678129630000000, 0.416666666666667, 0.973283055000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.678129630000000, 0.750000000000000, 0.973283055000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.821870370000000, 0.250000000000000, 0.223283055000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.821870370000000, 0.583333333333333, 0.223283055000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.821870370000000, 0.916666666666667, 0.223283055000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.821870370000000, 0.250000000000000, 0.723283055000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.821870370000000, 0.583333333333333, 0.723283055000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.821870370000000, 0.916666666666667, 0.723283055000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.900068810000000, 0.250000000000000, 0.495675375000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.900068810000000, 0.583333333333333, 0.495675375000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.900068810000000, 0.916666666666667, 0.495675375000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.900068810000000, 0.250000000000000, 0.995675375000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.900068810000000, 0.583333333333333, 0.995675375000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.900068810000000, 0.916666666666667, 0.995675375000000 ] mass: 78.960000 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.030659960000000, 0.250000000000000, 0.185578445000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.030659960000000, 0.583333333333333, 0.185578445000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.030659960000000, 0.916666666666667, 0.185578445000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.030659960000000, 0.250000000000000, 0.685578445000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.030659960000000, 0.583333333333333, 0.685578445000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.030659960000000, 0.916666666666667, 0.685578445000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.469340040000000, 0.083333333333333, 0.435578445000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.469340040000000, 0.416666666666667, 0.435578445000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.469340040000000, 0.750000000000000, 0.435578445000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.469340040000000, 0.083333333333333, 0.935578445000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.469340040000000, 0.416666666666667, 0.935578445000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.469340040000000, 0.750000000000000, 0.935578445000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.530659960000000, 0.250000000000000, 0.064421555000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.530659960000000, 0.583333333333333, 0.064421555000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.530659960000000, 0.916666666666667, 0.064421555000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.530659960000000, 0.250000000000000, 0.564421555000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.530659960000000, 0.583333333333333, 0.564421555000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.530659960000000, 0.916666666666667, 0.564421555000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.969340040000000, 0.083333333333333, 0.314421555000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.969340040000000, 0.416666666666667, 0.314421555000000 ] mass: 15.999400 reduced_to: 115 - 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