# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/26261918-78b7-48c4-9a15-5cc87b8aeb51/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 Ba3InAs3 / Pnma (62) / materials id 620346](https://mdr.nims.go.jp/datasets/e02f1676-ef27-403b-a0cd-4e688ea31d95) ## 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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.004730770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.610010280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.222787340000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.416974690000000, 0.250000000000000, 0.109307020000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.133959560000000, 0.250000000000000, 0.001874170000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.218839710000000, 0.250000000000000, 0.302767470000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.281160290000000, 0.750000000000000, 0.802767470000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.366040440000000, 0.750000000000000, 0.501874170000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.916974690000000, 0.250000000000000, 0.390692980000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.781160290000000, 0.750000000000000, 0.697232530000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.866040440000000, 0.750000000000000, 0.998125830000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.718839710000000, 0.250000000000000, 0.197232530000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.083025310000000, 0.750000000000000, 0.609307020000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.583025310000000, 0.750000000000000, 0.890692980000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.633959560000000, 0.250000000000000, 0.498125830000000 ] mass: 137.327000 - symbol: In # 13 coordinates: [ 0.552443620000000, 0.750000000000000, 0.298406050000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.052443620000000, 0.750000000000000, 0.201593950000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.447556380000000, 0.250000000000000, 0.701593950000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.947556380000000, 0.250000000000000, 0.798406050000000 ] mass: 114.818000 - symbol: As # 17 coordinates: [ 0.232972540000000, 0.750000000000000, 0.129765980000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.732972540000000, 0.750000000000000, 0.370234020000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.582410180000000, 0.750000000000000, 0.113912570000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.267027460000000, 0.250000000000000, 0.629765980000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.767027460000000, 0.250000000000000, 0.870234020000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.082410180000000, 0.750000000000000, 0.386087430000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.917589820000000, 0.250000000000000, 0.613912570000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.417589820000000, 0.250000000000000, 0.886087430000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.044837220000000, 0.750000000000000, 0.853076310000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.455162780000000, 0.250000000000000, 0.353076310000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.955162780000000, 0.250000000000000, 0.146923690000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.544837220000000, 0.750000000000000, 0.646923690000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.071404443000228, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216919255980488, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070309706254808 ] # c*unit_cell: lattice: - [ 14.004730770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.610010280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.222787340000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.416974690000000, 0.250000000000000, 0.109307020000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.133959560000000, 0.250000000000000, 0.001874170000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.218839710000000, 0.250000000000000, 0.302767470000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.281160290000000, 0.750000000000000, 0.802767470000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.366040440000000, 0.750000000000000, 0.501874170000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.916974690000000, 0.250000000000000, 0.390692980000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.781160290000000, 0.750000000000000, 0.697232530000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.866040440000000, 0.750000000000000, 0.998125830000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.718839710000000, 0.250000000000000, 0.197232530000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.083025310000000, 0.750000000000000, 0.609307020000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.583025310000000, 0.750000000000000, 0.890692980000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.633959560000000, 0.250000000000000, 0.498125830000000 ] mass: 137.327000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.552443620000000, 0.750000000000000, 0.298406050000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.052443620000000, 0.750000000000000, 0.201593950000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.447556380000000, 0.250000000000000, 0.701593950000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.947556380000000, 0.250000000000000, 0.798406050000000 ] mass: 114.818000 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.232972540000000, 0.750000000000000, 0.129765980000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.732972540000000, 0.750000000000000, 0.370234020000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.582410180000000, 0.750000000000000, 0.113912570000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.267027460000000, 0.250000000000000, 0.629765980000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.767027460000000, 0.250000000000000, 0.870234020000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.082410180000000, 0.750000000000000, 0.386087430000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.917589820000000, 0.250000000000000, 0.613912570000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.417589820000000, 0.250000000000000, 0.886087430000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.044837220000000, 0.750000000000000, 0.853076310000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.455162780000000, 0.250000000000000, 0.353076310000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.955162780000000, 0.250000000000000, 0.146923690000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.544837220000000, 0.750000000000000, 0.646923690000000 ] mass: 74.921600 reduced_to: 28supercell: lattice: - [ 14.004730770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.440041120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.222787340000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.416974690000000, 0.062500000000000, 0.109307020000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.416974690000000, 0.312500000000000, 0.109307020000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.416974690000000, 0.562500000000000, 0.109307020000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.416974690000000, 0.812500000000000, 0.109307020000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.133959560000000, 0.062500000000000, 0.001874170000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.133959560000000, 0.312500000000000, 0.001874170000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.133959560000000, 0.562500000000000, 0.001874170000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.133959560000000, 0.812500000000000, 0.001874170000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.218839710000000, 0.062500000000000, 0.302767470000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.218839710000000, 0.312500000000000, 0.302767470000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.218839710000000, 0.562500000000000, 0.302767470000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.218839710000000, 0.812500000000000, 0.302767470000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.281160290000000, 0.187500000000000, 0.802767470000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.281160290000000, 0.437500000000000, 0.802767470000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.281160290000000, 0.687500000000000, 0.802767470000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.281160290000000, 0.937500000000000, 0.802767470000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.366040440000000, 0.187500000000000, 0.501874170000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.366040440000000, 0.437500000000000, 0.501874170000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.366040440000000, 0.687500000000000, 0.501874170000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.366040440000000, 0.937500000000000, 0.501874170000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.916974690000000, 0.062500000000000, 0.390692980000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.916974690000000, 0.312500000000000, 0.390692980000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.916974690000000, 0.562500000000000, 0.390692980000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.916974690000000, 0.812500000000000, 0.390692980000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.781160290000000, 0.187500000000000, 0.697232530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.781160290000000, 0.437500000000000, 0.697232530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.781160290000000, 0.687500000000000, 0.697232530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.781160290000000, 0.937500000000000, 0.697232530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.866040440000000, 0.187500000000000, 0.998125830000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.866040440000000, 0.437500000000000, 0.998125830000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.866040440000000, 0.687500000000000, 0.998125830000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.866040440000000, 0.937500000000000, 0.998125830000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.718839710000000, 0.062500000000000, 0.197232530000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.718839710000000, 0.312500000000000, 0.197232530000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.718839710000000, 0.562500000000000, 0.197232530000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.718839710000000, 0.812500000000000, 0.197232530000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.083025310000000, 0.187500000000000, 0.609307020000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.083025310000000, 0.437500000000000, 0.609307020000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.083025310000000, 0.687500000000000, 0.609307020000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.083025310000000, 0.937500000000000, 0.609307020000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.583025310000000, 0.187500000000000, 0.890692980000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.583025310000000, 0.437500000000000, 0.890692980000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.583025310000000, 0.687500000000000, 0.890692980000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.583025310000000, 0.937500000000000, 0.890692980000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.633959560000000, 0.062500000000000, 0.498125830000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.633959560000000, 0.312500000000000, 0.498125830000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.633959560000000, 0.562500000000000, 0.498125830000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.633959560000000, 0.812500000000000, 0.498125830000000 ] mass: 137.327000 reduced_to: 45 - symbol: In # 49 coordinates: [ 0.552443620000000, 0.187500000000000, 0.298406050000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 50 coordinates: [ 0.552443620000000, 0.437500000000000, 0.298406050000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 51 coordinates: [ 0.552443620000000, 0.687500000000000, 0.298406050000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 52 coordinates: [ 0.552443620000000, 0.937500000000000, 0.298406050000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 53 coordinates: [ 0.052443620000000, 0.187500000000000, 0.201593950000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 54 coordinates: [ 0.052443620000000, 0.437500000000000, 0.201593950000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 55 coordinates: [ 0.052443620000000, 0.687500000000000, 0.201593950000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 56 coordinates: [ 0.052443620000000, 0.937500000000000, 0.201593950000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 57 coordinates: [ 0.447556380000000, 0.062500000000000, 0.701593950000000 ] mass: 114.818000 reduced_to: 57 - symbol: In # 58 coordinates: [ 0.447556380000000, 0.312500000000000, 0.701593950000000 ] mass: 114.818000 reduced_to: 57 - symbol: In # 59 coordinates: [ 0.447556380000000, 0.562500000000000, 0.701593950000000 ] mass: 114.818000 reduced_to: 57 - symbol: In # 60 coordinates: [ 0.447556380000000, 0.812500000000000, 0.701593950000000 ] mass: 114.818000 reduced_to: 57 - symbol: In # 61 coordinates: [ 0.947556380000000, 0.062500000000000, 0.798406050000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 62 coordinates: [ 0.947556380000000, 0.312500000000000, 0.798406050000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 63 coordinates: [ 0.947556380000000, 0.562500000000000, 0.798406050000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 64 coordinates: [ 0.947556380000000, 0.812500000000000, 0.798406050000000 ] mass: 114.818000 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.232972540000000, 0.187500000000000, 0.129765980000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.232972540000000, 0.437500000000000, 0.129765980000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.232972540000000, 0.687500000000000, 0.129765980000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.232972540000000, 0.937500000000000, 0.129765980000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.732972540000000, 0.187500000000000, 0.370234020000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.732972540000000, 0.437500000000000, 0.370234020000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.732972540000000, 0.687500000000000, 0.370234020000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.732972540000000, 0.937500000000000, 0.370234020000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.582410180000000, 0.187500000000000, 0.113912570000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.582410180000000, 0.437500000000000, 0.113912570000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.582410180000000, 0.687500000000000, 0.113912570000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.582410180000000, 0.937500000000000, 0.113912570000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.267027460000000, 0.062500000000000, 0.629765980000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.267027460000000, 0.312500000000000, 0.629765980000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.267027460000000, 0.562500000000000, 0.629765980000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.267027460000000, 0.812500000000000, 0.629765980000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.767027460000000, 0.062500000000000, 0.870234020000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.767027460000000, 0.312500000000000, 0.870234020000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.767027460000000, 0.562500000000000, 0.870234020000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.767027460000000, 0.812500000000000, 0.870234020000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.082410180000000, 0.187500000000000, 0.386087430000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.082410180000000, 0.437500000000000, 0.386087430000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.082410180000000, 0.687500000000000, 0.386087430000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.082410180000000, 0.937500000000000, 0.386087430000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.917589820000000, 0.062500000000000, 0.613912570000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.917589820000000, 0.312500000000000, 0.613912570000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.917589820000000, 0.562500000000000, 0.613912570000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.917589820000000, 0.812500000000000, 0.613912570000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.417589820000000, 0.062500000000000, 0.886087430000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 94 coordinates: [ 0.417589820000000, 0.312500000000000, 0.886087430000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 95 coordinates: [ 0.417589820000000, 0.562500000000000, 0.886087430000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 96 coordinates: [ 0.417589820000000, 0.812500000000000, 0.886087430000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 97 coordinates: [ 0.044837220000000, 0.187500000000000, 0.853076310000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.044837220000000, 0.437500000000000, 0.853076310000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.044837220000000, 0.687500000000000, 0.853076310000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.044837220000000, 0.937500000000000, 0.853076310000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.455162780000000, 0.062500000000000, 0.353076310000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 102 coordinates: [ 0.455162780000000, 0.312500000000000, 0.353076310000000 ] mass: 74.921600 reduced_to: 101 - 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symbol: As # 112 coordinates: [ 0.544837220000000, 0.937500000000000, 0.646923690000000 ] mass: 74.921600 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 3.241083680000000, 0.000000000000000, 0.343478440000000 ] - [ 0.000000000000000, 2.299796350000000, 0.000000000000000 ] - [ 0.806613140000000, 0.000000000000000, 2.595198950000000 ]- # 2 (Ba) - [ 2.005590840000000, 0.000000000000000, 0.391248840000000 ] - [ 0.000000000000000, 2.840546320000000, 0.000000000000000 ] - [ -0.126797000000000, 0.000000000000000, 2.732570390000000 ]- # 3 (Ba) - [ 2.240860550000000, 0.000000000000000, 0.141432110000000 ] - [ 0.000000000000000, 2.489639140000000, 0.000000000000000 ] - [ -0.665064830000000, 0.000000000000000, 2.127187680000000 ]- # 4 (Ba) - [ 2.240860550000000, 0.000000000000000, -0.141432110000000 ] - [ 0.000000000000000, 2.489639140000000, 0.000000000000000 ] - [ 0.665064830000000, 0.000000000000000, 2.127187680000000 ]- # 5 (Ba) - [ 2.005590840000000, 0.000000000000000, -0.391248840000000 ] - 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