# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/252f28c5-73f0-4748-b0a9-70d4dcaa6469/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 Pd(Se4Cl)2 / Pbca (61) / materials id 567437](https://mdr.nims.go.jp/datasets/df5ac91c-b582-4fb4-83c8-6df1ee08d93d) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.998362660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.556416860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.425814850000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Se # 5 coordinates: [ 0.297171660000000, 0.883923220000000, 0.019169320000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.124100850000000, 0.975896220000000, 0.157780330000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.912165830000000, 0.622352920000000, 0.612496920000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.202828340000000, 0.116076780000000, 0.519169320000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.587834170000000, 0.377647080000000, 0.112496920000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.875899150000000, 0.024103780000000, 0.842219670000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.375899150000000, 0.024103780000000, 0.657780330000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.702828340000000, 0.116076780000000, 0.980830680000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.090342550000000, 0.271919510000000, 0.192149910000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.202828340000000, 0.383923220000000, 0.019169320000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.912165830000000, 0.877647080000000, 0.112496920000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.297171660000000, 0.616076780000000, 0.519169320000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.909657450000000, 0.728080490000000, 0.807850090000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.624100850000000, 0.975896220000000, 0.342219670000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.409657450000000, 0.771919510000000, 0.192149910000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.875899150000000, 0.475896220000000, 0.342219670000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.797171660000000, 0.616076780000000, 0.980830680000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.409657450000000, 0.728080490000000, 0.692149910000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.909657450000000, 0.771919510000000, 0.307850090000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.087834170000000, 0.377647080000000, 0.387503080000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.412165830000000, 0.622352920000000, 0.887503080000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.587834170000000, 0.122352920000000, 0.612496920000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.702828340000000, 0.383923220000000, 0.480830680000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.590342550000000, 0.271919510000000, 0.307850090000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.412165830000000, 0.877647080000000, 0.387503080000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.090342550000000, 0.228080490000000, 0.692149910000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.087834170000000, 0.122352920000000, 0.887503080000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.375899150000000, 0.475896220000000, 0.157780330000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.124100850000000, 0.524103780000000, 0.657780330000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.797171660000000, 0.883923220000000, 0.480830680000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.624100850000000, 0.524103780000000, 0.842219670000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.590342550000000, 0.228080490000000, 0.807850090000000 ] mass: 78.960000 - symbol: Cl # 37 coordinates: [ 0.899723690000000, 0.108713690000000, 0.339245770000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.899723690000000, 0.391286310000000, 0.839245770000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.100276310000000, 0.608713690000000, 0.160754230000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.399723690000000, 0.108713690000000, 0.160754230000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.600276310000000, 0.608713690000000, 0.339245770000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.100276310000000, 0.891286310000000, 0.660754230000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.399723690000000, 0.391286310000000, 0.660754230000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.600276310000000, 0.891286310000000, 0.839245770000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.111131328863333, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073765804808690, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106091623473805 ] # c*unit_cell: lattice: - [ 8.998362660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.556416860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.425814850000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 2 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.297171660000000, 0.883923220000000, 0.019169320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.124100850000000, 0.975896220000000, 0.157780330000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.912165830000000, 0.622352920000000, 0.612496920000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.202828340000000, 0.116076780000000, 0.519169320000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.587834170000000, 0.377647080000000, 0.112496920000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.875899150000000, 0.024103780000000, 0.842219670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.375899150000000, 0.024103780000000, 0.657780330000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.702828340000000, 0.116076780000000, 0.980830680000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.090342550000000, 0.271919510000000, 0.192149910000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.202828340000000, 0.383923220000000, 0.019169320000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.912165830000000, 0.877647080000000, 0.112496920000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.297171660000000, 0.616076780000000, 0.519169320000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.909657450000000, 0.728080490000000, 0.807850090000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.624100850000000, 0.975896220000000, 0.342219670000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.409657450000000, 0.771919510000000, 0.192149910000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.875899150000000, 0.475896220000000, 0.342219670000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.797171660000000, 0.616076780000000, 0.980830680000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.409657450000000, 0.728080490000000, 0.692149910000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.909657450000000, 0.771919510000000, 0.307850090000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.087834170000000, 0.377647080000000, 0.387503080000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.412165830000000, 0.622352920000000, 0.887503080000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.587834170000000, 0.122352920000000, 0.612496920000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.702828340000000, 0.383923220000000, 0.480830680000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.590342550000000, 0.271919510000000, 0.307850090000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.412165830000000, 0.877647080000000, 0.387503080000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.090342550000000, 0.228080490000000, 0.692149910000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.087834170000000, 0.122352920000000, 0.887503080000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.375899150000000, 0.475896220000000, 0.157780330000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.124100850000000, 0.524103780000000, 0.657780330000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.797171660000000, 0.883923220000000, 0.480830680000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.624100850000000, 0.524103780000000, 0.842219670000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.590342550000000, 0.228080490000000, 0.807850090000000 ] mass: 78.960000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.899723690000000, 0.108713690000000, 0.339245770000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.899723690000000, 0.391286310000000, 0.839245770000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.100276310000000, 0.608713690000000, 0.160754230000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.399723690000000, 0.108713690000000, 0.160754230000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.600276310000000, 0.608713690000000, 0.339245770000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.100276310000000, 0.891286310000000, 0.660754230000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.399723690000000, 0.391286310000000, 0.660754230000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.600276310000000, 0.891286310000000, 0.839245770000000 ] mass: 35.453000 reduced_to: 44supercell: lattice: - [ 17.996725319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.556416860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.425814850000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 7 - symbol: Pd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.148585830000000, 0.883923220000000, 0.019169320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.648585830000000, 0.883923220000000, 0.019169320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.062050425000000, 0.975896220000000, 0.157780330000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.562050425000000, 0.975896220000000, 0.157780330000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.456082915000000, 0.622352920000000, 0.612496920000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.956082915000000, 0.622352920000000, 0.612496920000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.101414170000000, 0.116076780000000, 0.519169320000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.601414170000000, 0.116076780000000, 0.519169320000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.293917085000000, 0.377647080000000, 0.112496920000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.793917085000000, 0.377647080000000, 0.112496920000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.437949575000000, 0.024103780000000, 0.842219670000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.937949575000000, 0.024103780000000, 0.842219670000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.187949575000000, 0.024103780000000, 0.657780330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.687949575000000, 0.024103780000000, 0.657780330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.351414170000000, 0.116076780000000, 0.980830680000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.851414170000000, 0.116076780000000, 0.980830680000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.045171275000000, 0.271919510000000, 0.192149910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.545171275000000, 0.271919510000000, 0.192149910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.101414170000000, 0.383923220000000, 0.019169320000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.601414170000000, 0.383923220000000, 0.019169320000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.456082915000000, 0.877647080000000, 0.112496920000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.956082915000000, 0.877647080000000, 0.112496920000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.148585830000000, 0.616076780000000, 0.519169320000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.648585830000000, 0.616076780000000, 0.519169320000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.454828725000000, 0.728080490000000, 0.807850090000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.954828725000000, 0.728080490000000, 0.807850090000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.312050425000000, 0.975896220000000, 0.342219670000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.812050425000000, 0.975896220000000, 0.342219670000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.204828725000000, 0.771919510000000, 0.192149910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.704828725000000, 0.771919510000000, 0.192149910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.437949575000000, 0.475896220000000, 0.342219670000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.937949575000000, 0.475896220000000, 0.342219670000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.398585830000000, 0.616076780000000, 0.980830680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.898585830000000, 0.616076780000000, 0.980830680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.204828725000000, 0.728080490000000, 0.692149910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.704828725000000, 0.728080490000000, 0.692149910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.454828725000000, 0.771919510000000, 0.307850090000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.954828725000000, 0.771919510000000, 0.307850090000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.043917085000000, 0.377647080000000, 0.387503080000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.543917085000000, 0.377647080000000, 0.387503080000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 49 coordinates: [ 0.206082915000000, 0.622352920000000, 0.887503080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.706082915000000, 0.622352920000000, 0.887503080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.293917085000000, 0.122352920000000, 0.612496920000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.793917085000000, 0.122352920000000, 0.612496920000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 53 coordinates: [ 0.351414170000000, 0.383923220000000, 0.480830680000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.851414170000000, 0.383923220000000, 0.480830680000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.295171275000000, 0.271919510000000, 0.307850090000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.795171275000000, 0.271919510000000, 0.307850090000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.206082915000000, 0.877647080000000, 0.387503080000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.706082915000000, 0.877647080000000, 0.387503080000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.045171275000000, 0.228080490000000, 0.692149910000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.545171275000000, 0.228080490000000, 0.692149910000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 61 coordinates: [ 0.043917085000000, 0.122352920000000, 0.887503080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.543917085000000, 0.122352920000000, 0.887503080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.187949575000000, 0.475896220000000, 0.157780330000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.687949575000000, 0.475896220000000, 0.157780330000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 65 coordinates: [ 0.062050425000000, 0.524103780000000, 0.657780330000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.562050425000000, 0.524103780000000, 0.657780330000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.398585830000000, 0.883923220000000, 0.480830680000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.898585830000000, 0.883923220000000, 0.480830680000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.312050425000000, 0.524103780000000, 0.842219670000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.812050425000000, 0.524103780000000, 0.842219670000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.295171275000000, 0.228080490000000, 0.807850090000000 ] mass: 78.960000 reduced_to: 71 - 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