# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/045fea56-c15b-4052-8d60-85086a0358b7/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 Na3BiBAsO7 / P2_1/m (11) / materials id 770475](https://mdr.nims.go.jp/datasets/010e4969-a17f-4f04-8f3c-a5203ad91a00) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.293027670000000, 0.000000000000000, -0.026281540000000 ] # a - [ 0.000000000000000, 7.195458380000000, 0.000000000000000 ] # b - [ -0.215205710000000, 0.000000000000000, 9.496978889999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.733524150000000, 0.750000000000000, 0.938799710000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.256060700000000, 0.992442510000000, 0.769633440000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.256060700000000, 0.507557490000000, 0.769633440000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.743939300000000, 0.492442510000000, 0.230366560000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.743939300000000, 0.007557490000000, 0.230366560000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.266475850000000, 0.250000000000000, 0.061200290000000 ] mass: 22.989769 - symbol: Bi # 7 coordinates: [ 0.734228710000000, 0.250000000000000, 0.651472090000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.265771290000000, 0.750000000000000, 0.348527910000000 ] mass: 208.980400 - symbol: B # 9 coordinates: [ 0.765342600000000, 0.250000000000000, 0.934016080000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.234657400000000, 0.750000000000000, 0.065983920000000 ] mass: 10.811000 - symbol: As # 11 coordinates: [ 0.795476730000000, 0.750000000000000, 0.601613600000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.204523270000000, 0.250000000000000, 0.398386400000000 ] mass: 74.921600 - symbol: O # 13 coordinates: [ 0.226936020000000, 0.750000000000000, 0.924745840000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.534649280000000, 0.250000000000000, 0.854348590000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.982726430000000, 0.250000000000000, 0.851395590000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.682379490000000, 0.933770370000000, 0.694460160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.682379490000000, 0.566229630000000, 0.694460160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.113549320000000, 0.750000000000000, 0.608889110000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.294983470000000, 0.250000000000000, 0.573051680000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.705016530000000, 0.750000000000000, 0.426948320000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.886450680000000, 0.250000000000000, 0.391110890000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.317620510000000, 0.433770370000000, 0.305539840000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.317620510000000, 0.066229630000000, 0.305539840000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.017273570000000, 0.750000000000000, 0.148604410000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.465350720000000, 0.750000000000000, 0.145651410000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.773063980000000, 0.250000000000000, 0.075254160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188949046026259, 0.000000000000000, 0.004281668315249 ] # a* - [ 0.000000000000000, 0.138976552595945, 0.000000000000000 ] # b* - [ 0.000522889644025, 0.000000000000000, 0.105308492355414 ] # c*unit_cell: lattice: - [ 5.293027670000000, 0.000000000000000, -0.026281540000000 ] # a - [ 0.000000000000000, 7.195458380000000, 0.000000000000000 ] # b - [ -0.215205710000000, 0.000000000000000, 9.496978889999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.733524150000000, 0.750000000000000, 0.938799710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.256060700000000, 0.992442510000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.256060700000000, 0.507557490000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.743939300000000, 0.492442510000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.743939300000000, 0.007557490000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.266475850000000, 0.250000000000000, 0.061200290000000 ] mass: 22.989769 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.734228710000000, 0.250000000000000, 0.651472090000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.265771290000000, 0.750000000000000, 0.348527910000000 ] mass: 208.980400 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.765342600000000, 0.250000000000000, 0.934016080000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.234657400000000, 0.750000000000000, 0.065983920000000 ] mass: 10.811000 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.795476730000000, 0.750000000000000, 0.601613600000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.204523270000000, 0.250000000000000, 0.398386400000000 ] mass: 74.921600 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.226936020000000, 0.750000000000000, 0.924745840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.534649280000000, 0.250000000000000, 0.854348590000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.982726430000000, 0.250000000000000, 0.851395590000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.682379490000000, 0.933770370000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.682379490000000, 0.566229630000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.113549320000000, 0.750000000000000, 0.608889110000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.294983470000000, 0.250000000000000, 0.573051680000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.705016530000000, 0.750000000000000, 0.426948320000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.886450680000000, 0.250000000000000, 0.391110890000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.317620510000000, 0.433770370000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.317620510000000, 0.066229630000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.017273570000000, 0.750000000000000, 0.148604410000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.465350720000000, 0.750000000000000, 0.145651410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.773063980000000, 0.250000000000000, 0.075254160000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.586055340000000, 0.000000000000000, -0.052563080000000 ] # a - [ 0.000000000000000, 14.390916760000000, 0.000000000000000 ] # b - [ -0.215205710000000, 0.000000000000000, 9.496978889999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.366762075000000, 0.375000000000000, 0.938799710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.866762075000000, 0.375000000000000, 0.938799710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.366762075000000, 0.875000000000000, 0.938799710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.866762075000000, 0.875000000000000, 0.938799710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.128030350000000, 0.496221255000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.628030350000000, 0.496221255000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.128030350000000, 0.996221255000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.628030350000000, 0.996221255000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.128030350000000, 0.253778745000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.628030350000000, 0.253778745000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.128030350000000, 0.753778745000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.628030350000000, 0.753778745000000, 0.769633440000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.371969650000000, 0.246221255000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.871969650000000, 0.246221255000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.371969650000000, 0.746221255000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.871969650000000, 0.746221255000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.371969650000000, 0.003778745000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.871969650000000, 0.003778745000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.371969650000000, 0.503778745000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.871969650000000, 0.503778745000000, 0.230366560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.133237925000000, 0.125000000000000, 0.061200290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.633237925000000, 0.125000000000000, 0.061200290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.133237925000000, 0.625000000000000, 0.061200290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.633237925000000, 0.625000000000000, 0.061200290000000 ] mass: 22.989769 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.367114355000000, 0.125000000000000, 0.651472090000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.867114355000000, 0.125000000000000, 0.651472090000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.367114355000000, 0.625000000000000, 0.651472090000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.867114355000000, 0.625000000000000, 0.651472090000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.132885645000000, 0.375000000000000, 0.348527910000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.632885645000000, 0.375000000000000, 0.348527910000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.132885645000000, 0.875000000000000, 0.348527910000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.632885645000000, 0.875000000000000, 0.348527910000000 ] mass: 208.980400 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.382671300000000, 0.125000000000000, 0.934016080000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.882671300000000, 0.125000000000000, 0.934016080000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.382671300000000, 0.625000000000000, 0.934016080000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.882671300000000, 0.625000000000000, 0.934016080000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.117328700000000, 0.375000000000000, 0.065983920000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.617328700000000, 0.375000000000000, 0.065983920000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.117328700000000, 0.875000000000000, 0.065983920000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.617328700000000, 0.875000000000000, 0.065983920000000 ] mass: 10.811000 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.397738365000000, 0.375000000000000, 0.601613600000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.897738365000000, 0.375000000000000, 0.601613600000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.397738365000000, 0.875000000000000, 0.601613600000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.897738365000000, 0.875000000000000, 0.601613600000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.102261635000000, 0.125000000000000, 0.398386400000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.602261635000000, 0.125000000000000, 0.398386400000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.102261635000000, 0.625000000000000, 0.398386400000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.602261635000000, 0.625000000000000, 0.398386400000000 ] mass: 74.921600 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.113468010000000, 0.375000000000000, 0.924745840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.613468010000000, 0.375000000000000, 0.924745840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.113468010000000, 0.875000000000000, 0.924745840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.613468010000000, 0.875000000000000, 0.924745840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.267324640000000, 0.125000000000000, 0.854348590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.767324640000000, 0.125000000000000, 0.854348590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.267324640000000, 0.625000000000000, 0.854348590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.767324640000000, 0.625000000000000, 0.854348590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.491363215000000, 0.125000000000000, 0.851395590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.991363215000000, 0.125000000000000, 0.851395590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.491363215000000, 0.625000000000000, 0.851395590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.991363215000000, 0.625000000000000, 0.851395590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.341189745000000, 0.466885185000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.841189745000000, 0.466885185000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.341189745000000, 0.966885185000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.841189745000000, 0.966885185000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.341189745000000, 0.283114815000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.841189745000000, 0.283114815000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.341189745000000, 0.783114815000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.841189745000000, 0.783114815000000, 0.694460160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.056774660000000, 0.375000000000000, 0.608889110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.556774660000000, 0.375000000000000, 0.608889110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.056774660000000, 0.875000000000000, 0.608889110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.556774660000000, 0.875000000000000, 0.608889110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.147491735000000, 0.125000000000000, 0.573051680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.647491735000000, 0.125000000000000, 0.573051680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.147491735000000, 0.625000000000000, 0.573051680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.647491735000000, 0.625000000000000, 0.573051680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.352508265000000, 0.375000000000000, 0.426948320000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.852508265000000, 0.375000000000000, 0.426948320000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.352508265000000, 0.875000000000000, 0.426948320000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.852508265000000, 0.875000000000000, 0.426948320000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.443225340000000, 0.125000000000000, 0.391110890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.943225340000000, 0.125000000000000, 0.391110890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.443225340000000, 0.625000000000000, 0.391110890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.943225340000000, 0.625000000000000, 0.391110890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.158810255000000, 0.216885185000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.658810255000000, 0.216885185000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.158810255000000, 0.716885185000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.658810255000000, 0.716885185000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.158810255000000, 0.033114815000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.658810255000000, 0.033114815000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.158810255000000, 0.533114815000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.658810255000000, 0.533114815000000, 0.305539840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.008636785000000, 0.375000000000000, 0.148604410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.508636785000000, 0.375000000000000, 0.148604410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.008636785000000, 0.875000000000000, 0.148604410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.508636785000000, 0.875000000000000, 0.148604410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.232675360000000, 0.375000000000000, 0.145651410000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.732675360000000, 0.375000000000000, 0.145651410000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.232675360000000, 0.875000000000000, 0.145651410000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.732675360000000, 0.875000000000000, 0.145651410000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.386531990000000, 0.125000000000000, 0.075254160000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.886531990000000, 0.125000000000000, 0.075254160000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.386531990000000, 0.625000000000000, 0.075254160000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.886531990000000, 0.625000000000000, 0.075254160000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.202054160000000, 0.000000000000000, -0.018170290000000 ] - [ 0.000000000000000, 0.999638250000000, 0.000000000000000 ] - [ -0.002934790000000, 0.000000000000000, 1.444938640000000 ]- # 2 (Na) - [ 1.191857000000000, 0.059147140000000, 0.029360060000000 ] - [ 0.001841750000000, 1.101146580000000, -0.009014280000000 ] - [ -0.032398400000000, -0.141700130000000, 1.070034370000000 ]- # 3 (Na) - [ 1.191857000000000, -0.059147140000000, 0.029360060000000 ] - [ -0.001841750000000, 1.101146580000000, 0.009014280000000 ] - [ -0.032398400000000, 0.141700130000000, 1.070034370000000 ]- # 4 (Na) - [ 1.191857000000000, -0.059147140000000, 0.029360060000000 ] - [ -0.001841750000000, 1.101146580000000, 0.009014280000000 ] - [ -0.032398400000000, 0.141700130000000, 1.070034370000000 ]- # 5 (Na) - [ 1.191857000000000, 0.059147140000000, 0.029360060000000 ] - [ 0.001841750000000, 1.101146580000000, -0.009014280000000 ] - [ -0.032398400000000, -0.141700130000000, 1.070034370000000 ]- # 6 (Na) - [ 1.202054160000000, 0.000000000000000, -0.018170290000000 ] - [ 0.000000000000000, 0.999638250000000, 0.000000000000000 ] - [ -0.002934790000000, 0.000000000000000, 1.444938640000000 ]- # 7 (Bi) - [ 3.549485150000000, 0.000000000000000, -0.059922110000000 ] - [ 0.000000000000000, 4.611476760000000, 0.000000000000000 ] - [ 0.408258320000000, 0.000000000000000, 3.734258030000000 ]- # 8 (Bi) - [ 3.549485150000000, 0.000000000000000, -0.059922110000000 ] - [ 0.000000000000000, 4.611476760000000, 0.000000000000000 ] - [ 0.408258320000000, 0.000000000000000, 3.734258030000000 ]- # 9 (B) - [ 1.244337930000000, 0.000000000000000, 0.023483570000000 ] - [ 0.000000000000000, 0.306587060000000, 0.000000000000000 ] - [ 0.060178560000000, 0.000000000000000, 3.398812080000000 ]- # 10 (B) - [ 1.244337930000000, 0.000000000000000, 0.023483570000000 ] - [ 0.000000000000000, 0.306587060000000, 0.000000000000000 ] - [ 0.060178560000000, 0.000000000000000, 3.398812080000000 ]- # 11 (As) - [ 3.096243740000000, 0.000000000000000, 0.513383330000000 ] - [ 0.000000000000000, 4.147881900000000, 0.000000000000000 ] - [ -0.565311680000000, 0.000000000000000, 3.125420670000000 ]- # 12 (As) - [ 3.096243740000000, 0.000000000000000, 0.513383330000000 ] - 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