# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1050c58-a8f6-41fb-a72a-33ebb8ded75c/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 Na3CuSnSe4 / P2_1/c (14) / materials id 623030](https://mdr.nims.go.jp/datasets/c58b5502-265b-48b9-b3f9-795b96c45cfe) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.858043320000000, 0.000000000000000, -0.008754480000000 ] # a - [ 0.000000000000000, 10.134428690000000, 0.000000000000000 ] # b - [ -6.764846550000000, 0.000000000000000, 12.856796010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.253556670000000, 0.107958220000000, 0.482076630000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.185394080000000, 0.636663680000000, 0.624739340000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.746443330000000, 0.607958220000000, 0.017923370000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.814605920000000, 0.363336320000000, 0.375260660000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.603364110000000, 0.120452650000000, 0.127918490000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.603364110000000, 0.379547350000000, 0.627918490000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.253556670000000, 0.392041780000000, 0.982076630000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.396635890000000, 0.620452650000000, 0.372081510000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.185394080000000, 0.863336320000000, 0.124739340000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.814605920000000, 0.136663680000000, 0.875260660000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.396635890000000, 0.879547350000000, 0.872081510000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.746443330000000, 0.892041780000000, 0.517923370000000 ] mass: 22.989769 - symbol: Cu # 13 coordinates: [ 0.377483560000000, 0.389712660000000, 0.786506040000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.622516440000000, 0.889712660000000, 0.713493960000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.622516440000000, 0.610287340000000, 0.213493960000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.377483560000000, 0.110287340000000, 0.286506040000000 ] mass: 63.546000 - symbol: Sn # 17 coordinates: [ 0.109208420000000, 0.137485470000000, 0.693981470000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.109208420000000, 0.362514530000000, 0.193981470000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.890791580000000, 0.637485470000000, 0.806018530000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.890791580000000, 0.862514530000000, 0.306018530000000 ] mass: 118.710000 - symbol: Se # 21 coordinates: [ 0.856527370000000, 0.840916340000000, 0.901071900000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.765877620000000, 0.072515930000000, 0.359966100000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.714235660000000, 0.097707670000000, 0.659348540000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.386527960000000, 0.318872770000000, 0.384003540000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.765877620000000, 0.427484070000000, 0.859966100000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.143472630000000, 0.340916340000000, 0.598928100000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.285764340000000, 0.902292330000000, 0.340651460000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.234122380000000, 0.927484070000000, 0.640033900000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.613472040000000, 0.681127230000000, 0.615996460000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.234122380000000, 0.572515930000000, 0.140033900000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.714235660000000, 0.402292330000000, 0.159348540000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.285764340000000, 0.597707670000000, 0.840651460000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.856527370000000, 0.659083660000000, 0.401071900000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.613472040000000, 0.818872770000000, 0.115996460000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.143472630000000, 0.159083660000000, 0.098928100000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.386527960000000, 0.181127230000000, 0.884003540000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.145912190078985, 0.000000000000000, 0.076774460362521 ] # a* - [ 0.000000000000000, 0.098673544467952, 0.000000000000000 ] # b* - [ 0.000099354874170, 0.000000000000000, 0.077832153492941 ] # c*unit_cell: lattice: - [ 6.858043320000000, 0.000000000000000, -0.008754480000000 ] # a - [ 0.000000000000000, 10.134428690000000, 0.000000000000000 ] # b - [ -6.764846550000000, 0.000000000000000, 12.856796010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.253556670000000, 0.107958220000000, 0.482076630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.185394080000000, 0.636663680000000, 0.624739340000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.746443330000000, 0.607958220000000, 0.017923370000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.814605920000000, 0.363336320000000, 0.375260660000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.603364110000000, 0.120452650000000, 0.127918490000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.603364110000000, 0.379547350000000, 0.627918490000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.253556670000000, 0.392041780000000, 0.982076630000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.396635890000000, 0.620452650000000, 0.372081510000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.185394080000000, 0.863336320000000, 0.124739340000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.814605920000000, 0.136663680000000, 0.875260660000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.396635890000000, 0.879547350000000, 0.872081510000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.746443330000000, 0.892041780000000, 0.517923370000000 ] mass: 22.989769 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.377483560000000, 0.389712660000000, 0.786506040000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.622516440000000, 0.889712660000000, 0.713493960000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.622516440000000, 0.610287340000000, 0.213493960000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.377483560000000, 0.110287340000000, 0.286506040000000 ] mass: 63.546000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.109208420000000, 0.137485470000000, 0.693981470000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.109208420000000, 0.362514530000000, 0.193981470000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.890791580000000, 0.637485470000000, 0.806018530000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.890791580000000, 0.862514530000000, 0.306018530000000 ] mass: 118.710000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.856527370000000, 0.840916340000000, 0.901071900000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.765877620000000, 0.072515930000000, 0.359966100000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.714235660000000, 0.097707670000000, 0.659348540000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.386527960000000, 0.318872770000000, 0.384003540000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.765877620000000, 0.427484070000000, 0.859966100000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.143472630000000, 0.340916340000000, 0.598928100000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.285764340000000, 0.902292330000000, 0.340651460000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.234122380000000, 0.927484070000000, 0.640033900000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.613472040000000, 0.681127230000000, 0.615996460000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.234122380000000, 0.572515930000000, 0.140033900000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.714235660000000, 0.402292330000000, 0.159348540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.285764340000000, 0.597707670000000, 0.840651460000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.856527370000000, 0.659083660000000, 0.401071900000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.613472040000000, 0.818872770000000, 0.115996460000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.143472630000000, 0.159083660000000, 0.098928100000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.386527960000000, 0.181127230000000, 0.884003540000000 ] mass: 78.960000 reduced_to: 36supercell: lattice: - [ 13.716086640000000, 0.000000000000000, -0.017508960000000 ] # a - [ 0.000000000000000, 20.268857380000000, 0.000000000000000 ] # b - [ -6.764846550000000, 0.000000000000000, 12.856796010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.126778335000000, 0.053979110000000, 0.482076630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.626778335000000, 0.053979110000000, 0.482076630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.126778335000000, 0.553979110000000, 0.482076630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.626778335000000, 0.553979110000000, 0.482076630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.092697040000000, 0.318331840000000, 0.624739340000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.592697040000000, 0.318331840000000, 0.624739340000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.092697040000000, 0.818331840000000, 0.624739340000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.592697040000000, 0.818331840000000, 0.624739340000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.373221665000000, 0.303979110000000, 0.017923370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.873221665000000, 0.303979110000000, 0.017923370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.373221665000000, 0.803979110000000, 0.017923370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.873221665000000, 0.803979110000000, 0.017923370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.407302960000000, 0.181668160000000, 0.375260660000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.907302960000000, 0.181668160000000, 0.375260660000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.407302960000000, 0.681668160000000, 0.375260660000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.907302960000000, 0.681668160000000, 0.375260660000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.301682055000000, 0.060226325000000, 0.127918490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.801682055000000, 0.060226325000000, 0.127918490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.301682055000000, 0.560226325000000, 0.127918490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.801682055000000, 0.560226325000000, 0.127918490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.301682055000000, 0.189773675000000, 0.627918490000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.801682055000000, 0.189773675000000, 0.627918490000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.301682055000000, 0.689773675000000, 0.627918490000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.801682055000000, 0.689773675000000, 0.627918490000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.126778335000000, 0.196020890000000, 0.982076630000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.626778335000000, 0.196020890000000, 0.982076630000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.126778335000000, 0.696020890000000, 0.982076630000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.626778335000000, 0.696020890000000, 0.982076630000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.198317945000000, 0.310226325000000, 0.372081510000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.698317945000000, 0.310226325000000, 0.372081510000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.198317945000000, 0.810226325000000, 0.372081510000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.698317945000000, 0.810226325000000, 0.372081510000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.092697040000000, 0.431668160000000, 0.124739340000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.592697040000000, 0.431668160000000, 0.124739340000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.092697040000000, 0.931668160000000, 0.124739340000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.592697040000000, 0.931668160000000, 0.124739340000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.407302960000000, 0.068331840000000, 0.875260660000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.907302960000000, 0.068331840000000, 0.875260660000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.407302960000000, 0.568331840000000, 0.875260660000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.907302960000000, 0.568331840000000, 0.875260660000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.198317945000000, 0.439773675000000, 0.872081510000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.698317945000000, 0.439773675000000, 0.872081510000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.198317945000000, 0.939773675000000, 0.872081510000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.698317945000000, 0.939773675000000, 0.872081510000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.373221665000000, 0.446020890000000, 0.517923370000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.873221665000000, 0.446020890000000, 0.517923370000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.373221665000000, 0.946020890000000, 0.517923370000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.873221665000000, 0.946020890000000, 0.517923370000000 ] mass: 22.989769 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.188741780000000, 0.194856330000000, 0.786506040000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.688741780000000, 0.194856330000000, 0.786506040000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.188741780000000, 0.694856330000000, 0.786506040000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.688741780000000, 0.694856330000000, 0.786506040000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.311258220000000, 0.444856330000000, 0.713493960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.811258220000000, 0.444856330000000, 0.713493960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.311258220000000, 0.944856330000000, 0.713493960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.811258220000000, 0.944856330000000, 0.713493960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.311258220000000, 0.305143670000000, 0.213493960000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.811258220000000, 0.305143670000000, 0.213493960000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.311258220000000, 0.805143670000000, 0.213493960000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.811258220000000, 0.805143670000000, 0.213493960000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.188741780000000, 0.055143670000000, 0.286506040000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.688741780000000, 0.055143670000000, 0.286506040000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.188741780000000, 0.555143670000000, 0.286506040000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.688741780000000, 0.555143670000000, 0.286506040000000 ] mass: 63.546000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.054604210000000, 0.068742735000000, 0.693981470000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.554604210000000, 0.068742735000000, 0.693981470000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.054604210000000, 0.568742735000000, 0.693981470000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.554604210000000, 0.568742735000000, 0.693981470000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.054604210000000, 0.181257265000000, 0.193981470000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.554604210000000, 0.181257265000000, 0.193981470000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.054604210000000, 0.681257265000000, 0.193981470000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.554604210000000, 0.681257265000000, 0.193981470000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.445395790000000, 0.318742735000000, 0.806018530000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.945395790000000, 0.318742735000000, 0.806018530000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.445395790000000, 0.818742735000000, 0.806018530000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.945395790000000, 0.818742735000000, 0.806018530000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.445395790000000, 0.431257265000000, 0.306018530000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.945395790000000, 0.431257265000000, 0.306018530000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.445395790000000, 0.931257265000000, 0.306018530000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.945395790000000, 0.931257265000000, 0.306018530000000 ] mass: 118.710000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.428263685000000, 0.420458170000000, 0.901071900000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.928263685000000, 0.420458170000000, 0.901071900000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.428263685000000, 0.920458170000000, 0.901071900000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.928263685000000, 0.920458170000000, 0.901071900000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.382938810000000, 0.036257965000000, 0.359966100000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.882938810000000, 0.036257965000000, 0.359966100000000 ] mass: 78.960000 reduced_to: 85 - 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