# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a37f3e6-7fab-48a6-a2a1-841aa653cfdd/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 BaYSi4N7 / P6_3mc (186) / materials id 11670](https://mdr.nims.go.jp/datasets/3f754012-0f9f-404b-aff3-b4bb00ce7501) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.048498370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.024249190000000, 5.238153250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.863227100000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622767440000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122767440000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.153316380000000, 0.306632780000000, 0.873443020000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.846683620000000, 0.153316380000000, 0.373443020000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.306632780000000, 0.153316380000000, 0.373443020000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.693367220000000, 0.846683620000000, 0.873443020000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.153316380000000, 0.846683620000000, 0.873443020000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.846683620000000, 0.693367220000000, 0.373443020000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.976686230000000, 0.488343120000000, 0.599441740000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.488343120000000, 0.976686230000000, 0.099441740000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.488343120000000, 0.511656880000000, 0.099441740000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.511656880000000, 0.488343120000000, 0.599441740000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.023313770000000, 0.511656880000000, 0.099441740000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.511656880000000, 0.023313770000000, 0.599441740000000 ] mass: 14.006700 - symbol: Si # 15 coordinates: [ 0.826102260000000, 0.652204520000000, 0.546394530000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.173897740000000, 0.826102260000000, 0.046394530000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.652204520000000, 0.826102260000000, 0.046394530000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.347795480000000, 0.173897740000000, 0.546394530000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.826102260000000, 0.173897740000000, 0.546394530000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.173897740000000, 0.347795480000000, 0.046394530000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813702970000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313702970000000 ] mass: 28.085500 - symbol: Y # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736541250000000 ] mass: 88.905850 - symbol: Y # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236541250000000 ] mass: 88.905850 - symbol: Ba # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363050510000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.863050510000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.165330291723299, 0.095453488464976, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.190906976614325, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101386695232841 ] # c*unit_cell: lattice: - [ 6.048498370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.024249190000000, 5.238153250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.863227100000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622767440000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122767440000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.153316380000000, 0.306632780000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.846683620000000, 0.153316380000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.306632780000000, 0.153316380000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.693367220000000, 0.846683620000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.153316380000000, 0.846683620000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.846683620000000, 0.693367220000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.976686230000000, 0.488343120000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.488343120000000, 0.976686230000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.488343120000000, 0.511656880000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.511656880000000, 0.488343120000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.023313770000000, 0.511656880000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.511656880000000, 0.023313770000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.826102260000000, 0.652204520000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.173897740000000, 0.826102260000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.652204520000000, 0.826102260000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.347795480000000, 0.173897740000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.826102260000000, 0.173897740000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.173897740000000, 0.347795480000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813702970000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313702970000000 ] mass: 28.085500 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736541250000000 ] mass: 88.905850 reduced_to: 23 - symbol: Y # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236541250000000 ] mass: 88.905850 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363050510000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.863050510000000 ] mass: 137.327000 reduced_to: 26supercell: lattice: - [ 12.096996740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.048498380000000, 10.476306500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.863227100000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622767440000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.622767440000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.622767440000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.622767440000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122767440000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.122767440000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122767440000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.122767440000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.076658190000000, 0.153316390000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.576658190000000, 0.153316390000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.076658190000000, 0.653316390000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.576658190000000, 0.653316390000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.423341810000000, 0.076658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.923341810000000, 0.076658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.423341810000000, 0.576658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.923341810000000, 0.576658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.153316390000000, 0.076658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.653316390000000, 0.076658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.153316390000000, 0.576658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.653316390000000, 0.576658190000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.346683610000000, 0.423341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.846683610000000, 0.423341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.346683610000000, 0.923341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.846683610000000, 0.923341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.076658190000000, 0.423341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.576658190000000, 0.423341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.076658190000000, 0.923341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.576658190000000, 0.923341810000000, 0.873443020000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.423341810000000, 0.346683610000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.923341810000000, 0.346683610000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.423341810000000, 0.846683610000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.923341810000000, 0.846683610000000, 0.373443020000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.488343115000000, 0.244171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.988343115000000, 0.244171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.488343115000000, 0.744171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.988343115000000, 0.744171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.244171560000000, 0.488343115000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.744171560000000, 0.488343115000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.244171560000000, 0.988343115000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.744171560000000, 0.988343115000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.244171560000000, 0.255828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.744171560000000, 0.255828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.244171560000000, 0.755828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.744171560000000, 0.755828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.255828440000000, 0.244171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.755828440000000, 0.244171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.255828440000000, 0.744171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.755828440000000, 0.744171560000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.011656885000000, 0.255828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.511656885000000, 0.255828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.011656885000000, 0.755828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.511656885000000, 0.755828440000000, 0.099441740000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.255828440000000, 0.011656885000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.755828440000000, 0.011656885000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.255828440000000, 0.511656885000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.755828440000000, 0.511656885000000, 0.599441740000000 ] mass: 14.006700 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.413051130000000, 0.326102260000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.913051130000000, 0.326102260000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.413051130000000, 0.826102260000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.913051130000000, 0.826102260000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.086948870000000, 0.413051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.586948870000000, 0.413051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.086948870000000, 0.913051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.586948870000000, 0.913051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.326102260000000, 0.413051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.826102260000000, 0.413051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.326102260000000, 0.913051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.826102260000000, 0.913051130000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.173897740000000, 0.086948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.673897740000000, 0.086948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.173897740000000, 0.586948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.673897740000000, 0.586948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.413051130000000, 0.086948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.913051130000000, 0.086948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.413051130000000, 0.586948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.913051130000000, 0.586948870000000, 0.546394530000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.086948870000000, 0.173897740000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.586948870000000, 0.173897740000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.086948870000000, 0.673897740000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.586948870000000, 0.673897740000000, 0.046394530000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813702970000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.813702970000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.813702970000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.813702970000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313702970000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313702970000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.313702970000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.313702970000000 ] mass: 28.085500 reduced_to: 85 - symbol: Y # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.736541250000000 ] mass: 88.905850 reduced_to: 89 - symbol: Y # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.736541250000000 ] mass: 88.905850 reduced_to: 89 - symbol: Y # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.736541250000000 ] mass: 88.905850 reduced_to: 89 - symbol: Y # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.736541250000000 ] mass: 88.905850 reduced_to: 89 - symbol: Y # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.236541250000000 ] mass: 88.905850 reduced_to: 93 - symbol: Y # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.236541250000000 ] mass: 88.905850 reduced_to: 93 - symbol: Y # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.236541250000000 ] mass: 88.905850 reduced_to: 93 - symbol: Y # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.236541250000000 ] mass: 88.905850 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.363050510000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.363050510000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.363050510000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.363050510000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.863050510000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.863050510000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.863050510000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.863050510000000 ] mass: 137.327000 reduced_to: 101born_effective_charge:- # 1 (N) - [ -2.475967950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.475967950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.871145690000000 ]- # 2 (N) - [ -2.475967950000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.475967950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.871145690000000 ]- # 3 (N) - [ -2.232543700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.192614020000000, -0.192825650000000 ] - [ 0.000000000000000, -0.014839110000000, -3.114554520000000 ]- # 4 (N) - [ -2.952596440000000, 0.415722644499199, 0.166991911619026 ] - [ 0.415722642040256, -2.472561280000000, -0.096412824840600 ] - [ 0.012851046212792, -0.007419555012267, -3.114554520000000 ]- # 5 (N) - [ -2.952596440000000, -0.415722643124569, -0.166991911619026 ] - [ -0.415722643414887, -2.472561280000000, -0.096412825159400 ] - [ -0.012851046212792, -0.007419554987733, -3.114554520000000 ]- # 6 (N) - [ -2.952596440000000, -0.415722643124569, 0.166991911619026 ] - [ -0.415722643414887, -2.472561280000000, 0.096412825159400 ] - [ 0.012851046212792, 0.007419554987733, -3.114554520000000 ]- # 7 (N) - [ -2.952596440000000, 0.415722644499199, -0.166991911619026 ] - [ 0.415722642040256, -2.472561280000000, 0.096412824840600 ] - [ -0.012851046212792, 0.007419555012267, -3.114554520000000 ]- # 8 (N) - [ -2.232543700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.192614020000000, 0.192825650000000 ] - [ -0.000000000000000, 0.014839110000000, -3.114554520000000 ]- # 9 (N) - [ -2.919870360000000, 0.127965870000000, -0.352718150000000 ] - [ 0.127965870000000, -3.067632620000000, -0.203641920000000 ] - [ -0.320671370000000, -0.185139700000000, -2.396705850000000 ]- # 10 (N) - [ -3.141513749237377, 0.000000000484983, 0.000000000933858 ] - [ 0.000000000395618, -2.845989230762623, -0.407283837709146 ] - [ -0.000000001494985, -0.370279403201574, -2.396705850000000 ]- # 11 (N) - 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