# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/323e0b04-0874-427d-8d44-14a3b9e5fb7f/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 Rb2Be2Si2O7 / Pnn2 (34) / materials id 557027](https://mdr.nims.go.jp/datasets/5886804b-a72a-4d59-bdb0-a84fc09f9c05) ## 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: "Pnn2" number: 34 Hall_symbol: "P 2 -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.155427630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.356229010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.933506700000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.446677020000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997643020000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.946677020000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.497643020000000 ] mass: 85.467800 - symbol: Be # 5 coordinates: [ 0.503468820000000, 0.243925400000000, 0.811064950000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.996531180000000, 0.743925400000000, 0.311064950000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.003468820000000, 0.256074600000000, 0.311064950000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.496531180000000, 0.756074600000000, 0.811064950000000 ] mass: 9.012182 - symbol: Si # 9 coordinates: [ 0.997084550000000, 0.802453010000000, 0.642235930000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.002915450000000, 0.197546990000000, 0.642235930000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.502915450000000, 0.302453010000000, 0.142235930000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.497084550000000, 0.697546990000000, 0.142235930000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.286202580000000, 0.745321180000000, 0.690086360000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.080876980000000, 0.261788760000000, 0.476765750000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.283657630000000, 0.750342420000000, 0.266398550000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.716342370000000, 0.249657580000000, 0.266398550000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.713797420000000, 0.254678820000000, 0.690086360000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633376800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.783657630000000, 0.749657580000000, 0.766398550000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.919123020000000, 0.738211240000000, 0.476765750000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.133376800000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.580876980000000, 0.238211240000000, 0.976765750000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.213797420000000, 0.245321180000000, 0.190086360000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.216342370000000, 0.250342420000000, 0.766398550000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.419123020000000, 0.761788760000000, 0.976765750000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.786202580000000, 0.754678820000000, 0.190086360000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193970330255611, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.119671205612399, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.111938126155992 ] # c*unit_cell: lattice: - [ 5.155427630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.356229010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.933506700000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.446677020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997643020000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.946677020000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.497643020000000 ] mass: 85.467800 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.503468820000000, 0.243925400000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.996531180000000, 0.743925400000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.003468820000000, 0.256074600000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.496531180000000, 0.756074600000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.997084550000000, 0.802453010000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.002915450000000, 0.197546990000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.502915450000000, 0.302453010000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.497084550000000, 0.697546990000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.286202580000000, 0.745321180000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.080876980000000, 0.261788760000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.283657630000000, 0.750342420000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.716342370000000, 0.249657580000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.713797420000000, 0.254678820000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633376800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.783657630000000, 0.749657580000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.919123020000000, 0.738211240000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.133376800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.580876980000000, 0.238211240000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.213797420000000, 0.245321180000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.216342370000000, 0.250342420000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.419123020000000, 0.761788760000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.786202580000000, 0.754678820000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.310855260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.712458020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.933506700000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.446677020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.446677020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.446677020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.446677020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997643020000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.997643020000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.997643020000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.997643020000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.946677020000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.946677020000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.946677020000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.946677020000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.497643020000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.497643020000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.497643020000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.497643020000000 ] mass: 85.467800 reduced_to: 13 - symbol: Be # 17 coordinates: [ 0.251734410000000, 0.121962700000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.751734410000000, 0.121962700000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.251734410000000, 0.621962700000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 20 coordinates: [ 0.751734410000000, 0.621962700000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 21 coordinates: [ 0.498265590000000, 0.371962700000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.998265590000000, 0.371962700000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 23 coordinates: [ 0.498265590000000, 0.871962700000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 24 coordinates: [ 0.998265590000000, 0.871962700000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 25 coordinates: [ 0.001734410000000, 0.128037300000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 26 coordinates: [ 0.501734410000000, 0.128037300000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 27 coordinates: [ 0.001734410000000, 0.628037300000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 28 coordinates: [ 0.501734410000000, 0.628037300000000, 0.311064950000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 29 coordinates: [ 0.248265590000000, 0.378037300000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 30 coordinates: [ 0.748265590000000, 0.378037300000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 31 coordinates: [ 0.248265590000000, 0.878037300000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 32 coordinates: [ 0.748265590000000, 0.878037300000000, 0.811064950000000 ] mass: 9.012182 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.498542275000000, 0.401226505000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.998542275000000, 0.401226505000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.498542275000000, 0.901226505000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.998542275000000, 0.901226505000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.001457725000000, 0.098773495000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.501457725000000, 0.098773495000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.001457725000000, 0.598773495000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.501457725000000, 0.598773495000000, 0.642235930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.251457725000000, 0.151226505000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.751457725000000, 0.151226505000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.251457725000000, 0.651226505000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.751457725000000, 0.651226505000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.248542275000000, 0.348773495000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.748542275000000, 0.348773495000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.248542275000000, 0.848773495000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.748542275000000, 0.848773495000000, 0.142235930000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.143101290000000, 0.372660590000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.643101290000000, 0.372660590000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.143101290000000, 0.872660590000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.643101290000000, 0.872660590000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.040438490000000, 0.130894380000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.540438490000000, 0.130894380000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.040438490000000, 0.630894380000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.540438490000000, 0.630894380000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.141828815000000, 0.375171210000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.641828815000000, 0.375171210000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.141828815000000, 0.875171210000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.641828815000000, 0.875171210000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.358171185000000, 0.124828790000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.858171185000000, 0.124828790000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.358171185000000, 0.624828790000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.858171185000000, 0.624828790000000, 0.266398550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.356898710000000, 0.127339410000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.856898710000000, 0.127339410000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.356898710000000, 0.627339410000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.856898710000000, 0.627339410000000, 0.690086360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633376800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.633376800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633376800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.633376800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.391828815000000, 0.374828790000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.891828815000000, 0.374828790000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.391828815000000, 0.874828790000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.891828815000000, 0.874828790000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.459561510000000, 0.369105620000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.959561510000000, 0.369105620000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.459561510000000, 0.869105620000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.959561510000000, 0.869105620000000, 0.476765750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.133376800000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.133376800000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.133376800000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.133376800000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.290438490000000, 0.119105620000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.790438490000000, 0.119105620000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.290438490000000, 0.619105620000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.790438490000000, 0.619105620000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.106898710000000, 0.122660590000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.606898710000000, 0.122660590000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.106898710000000, 0.622660590000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.606898710000000, 0.622660590000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.108171185000000, 0.125171210000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.608171185000000, 0.125171210000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.108171185000000, 0.625171210000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.608171185000000, 0.625171210000000, 0.766398550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.209561510000000, 0.380894380000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.709561510000000, 0.380894380000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.209561510000000, 0.880894380000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.709561510000000, 0.880894380000000, 0.976765750000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.393101290000000, 0.377339410000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.893101290000000, 0.377339410000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.393101290000000, 0.877339410000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.893101290000000, 0.877339410000000, 0.190086360000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Rb) - [ 1.202206670000000, 0.008589090000000, 0.000000000000000 ] - [ 0.012625890000000, 1.342411880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.160948440000000 ]- # 2 (Rb) - [ 1.152871980000000, -0.006826000000000, 0.000000000000000 ] - [ -0.011149690000000, 1.411100510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.159996480000000 ]- # 3 (Rb) - [ 1.202206670000000, -0.008589090000000, 0.000000000000000 ] - [ -0.012625890000000, 1.342411880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.160948440000000 ]- # 4 (Rb) - [ 1.152871980000000, 0.006826000000000, 0.000000000000000 ] - [ 0.011149690000000, 1.411100510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.159996480000000 ]- # 5 (Be) - [ 2.215376880000000, 0.009119620000000, -0.123411210000000 ] - [ 0.051504610000000, 0.754555570000000, 0.181683660000000 ] - [ 0.130108300000000, -0.039763310000000, 2.199405840000000 ]- # 6 (Be) - [ 2.215376880000000, -0.009119620000000, 0.123411210000000 ] - [ -0.051504610000000, 0.754555570000000, 0.181683660000000 ] - [ -0.130108300000000, -0.039763310000000, 2.199405840000000 ]- # 7 (Be) - [ 2.215376880000000, -0.009119620000000, -0.123411210000000 ] - [ -0.051504610000000, 0.754555570000000, -0.181683660000000 ] - [ 0.130108300000000, 0.039763310000000, 2.199405840000000 ]- # 8 (Be) - [ 2.215376880000000, 0.009119620000000, 0.123411210000000 ] - [ 0.051504610000000, 0.754555570000000, -0.181683660000000 ] - [ -0.130108300000000, 0.039763310000000, 2.199405840000000 ]- # 9 (Si) - [ 3.080751230000001, 0.005153670000000, -0.082542690000000 ] - [ 0.012374120000000, 3.092865470000000, -0.028113070000000 ] - [ 0.107178520000000, -0.005208250000000, 3.101003770000000 ]- # 10 (Si) - [ 3.080751230000001, 0.005153670000000, 0.082542690000000 ] - [ 0.012374120000000, 3.092865470000000, 0.028113070000000 ] - [ -0.107178520000000, 0.005208250000000, 3.101003770000000 ]- # 11 (Si) - [ 3.080751230000001, -0.005153670000000, 0.082542690000000 ] - [ -0.012374120000000, 3.092865470000000, -0.028113070000000 ] - [ -0.107178520000000, -0.005208250000000, 3.101003770000000 ]- # 12 (Si) - [ 3.080751230000001, -0.005153670000000, -0.082542690000000 ] - [ -0.012374120000000, 3.092865470000000, 0.028113070000000 ] - [ 0.107178520000000, 0.005208250000000, 3.101003770000000 ]- # 13 (O) - [ -2.281634980000000, 0.184286390000000, -0.517933030000000 ] - [ 0.291982970000000, -1.216791700000000, 0.107539270000000 ] - [ -0.493855500000000, 0.034687060000000, -1.643517950000000 ]- # 14 (O) - [ -1.364535720000000, -0.061484300000000, 0.046731170000000 ] - [ -0.073075140000000, -1.227715310000000, 0.383354920000000 ] - [ 0.020295690000000, 0.216828430000000, -2.535336030000000 ]- # 15 (O) - [ -2.239169530000000, 0.105350300000000, 0.519429400000000 ] - [ 0.216182310000000, -1.216246890000000, -0.252010380000000 ] - [ 0.546800260000000, -0.160610140000000, -1.697100560000000 ]- # 16 (O) - [ -2.239169530000000, 0.105350300000000, -0.519429400000000 ] - [ 0.216182310000000, -1.216246890000000, 0.252010380000000 ] - [ -0.546800260000000, 0.160610140000000, -1.697100560000000 ]- # 17 (O) - [ -2.281634980000000, 0.184286390000000, 0.517933030000000 ] - [ 0.291982970000000, -1.216791700000000, -0.107539270000000 ] - [ 0.493855500000000, -0.034687060000000, -1.643517950000000 ]- # 18 (O) - [ -1.176654400000000, -0.012666700000000, 0.000000000000000 ] - [ -0.023877210000000, -3.126846680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.169855060000000 ]- # 19 (O) - [ -2.239169530000000, -0.105350300000000, 0.519429400000000 ] - [ -0.216182310000000, -1.216246890000000, 0.252010380000000 ] - [ 0.546800260000000, 0.160610140000000, -1.697100560000000 ]- # 20 (O) - [ -1.364535720000000, -0.061484300000000, -0.046731170000000 ] - [ -0.073075140000000, -1.227715310000000, -0.383354920000000 ] - [ -0.020295690000000, -0.216828430000000, -2.535336030000000 ]- # 21 (O) - [ -1.176654400000000, 0.012666700000000, 0.000000000000000 ] - [ 0.023877210000000, -3.126846680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.169855060000000 ]- # 22 (O) - [ -1.364535720000000, 0.061484300000000, 0.046731170000000 ] - [ 0.073075140000000, -1.227715310000000, -0.383354920000000 ] - [ 0.020295690000000, -0.216828430000000, -2.535336030000000 ]- # 23 (O) - [ -2.281634980000000, -0.184286390000000, 0.517933030000000 ] - [ -0.291982970000000, -1.216791700000000, 0.107539270000000 ] - [ 0.493855500000000, 0.034687060000000, -1.643517950000000 ]- # 24 (O) - [ -2.239169530000000, -0.105350300000000, -0.519429400000000 ] - [ -0.216182310000000, -1.216246890000000, -0.252010380000000 ] - [ -0.546800260000000, -0.160610140000000, -1.697100560000000 ]- # 25 (O) - [ -1.364535720000000, 0.061484300000000, -0.046731170000000 ] - [ 0.073075140000000, -1.227715310000000, 0.383354920000000 ] - [ -0.020295690000000, 0.216828430000000, -2.535336030000000 ]- # 26 (O) - [ -2.281634980000000, -0.184286390000000, -0.517933030000000 ] - [ -0.291982970000000, -1.216791700000000, -0.107539270000000 ] - [ -0.493855500000000, -0.034687060000000, -1.643517950000000 ]dielectric_constant: - [ 2.549174270000000, 0.000000000000000, 0.000000000000000 ] - 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