# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d675933a-c7d4-48de-ae17-0641a58cebd3/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 Ca2BClO3 / P2_1/c (14) / materials id 554263](https://mdr.nims.go.jp/datasets/ccf3daae-6c7c-446b-89b6-4f0883477ed5) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.902780870000000, 0.000000000000000, -0.013760870000000 ] # a - [ 0.000000000000000, 8.655982180000001, 0.000000000000000 ] # b - [ -2.238720580000000, 0.000000000000000, 12.113049910000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.331367580000000, 0.379132040000000, 0.883144010000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.668632420000000, 0.620867960000000, 0.116855990000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.296307980000000, 0.882836730000000, 0.861739260000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.331367580000000, 0.120867960000000, 0.383144010000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.703692020000000, 0.382836730000000, 0.638260740000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.296307980000000, 0.617163270000000, 0.361739260000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.703692020000000, 0.117163270000000, 0.138260740000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.668632420000000, 0.879132040000000, 0.616855990000000 ] mass: 40.078000 - symbol: B # 9 coordinates: [ 0.290536630000000, 0.366323480000000, 0.155829630000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.290536630000000, 0.133676520000000, 0.655829630000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.709463370000000, 0.633676520000000, 0.844170370000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.709463370000000, 0.866323480000000, 0.344170370000000 ] mass: 10.811000 - symbol: Cl # 13 coordinates: [ 0.804205690000000, 0.126269600000000, 0.912500540000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.195794310000000, 0.873730400000000, 0.087499460000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.195794310000000, 0.626269600000000, 0.587499460000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.804205690000000, 0.373730400000000, 0.412500540000000 ] mass: 35.453000 - symbol: O # 17 coordinates: [ 0.198291120000000, 0.511138430000000, 0.188513460000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.801708880000000, 0.011138430000000, 0.311486540000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.223669590000000, 0.228670830000000, 0.205026260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.486400670000000, 0.359601260000000, 0.072280620000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.198291120000000, 0.988861570000000, 0.688513460000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.223669590000000, 0.271329170000000, 0.705026260000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.801708880000000, 0.488861570000000, 0.811486540000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.776330410000000, 0.728670830000000, 0.294973740000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.513599330000000, 0.640398740000000, 0.927719380000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.513599330000000, 0.859601260000000, 0.427719380000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.486400670000000, 0.140398740000000, 0.572280620000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.776330410000000, 0.771329170000000, 0.794973740000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.256394635986438, 0.000000000000000, 0.047386575012011 ] # a* - [ 0.000000000000000, 0.115527040052201, 0.000000000000000 ] # b* - [ 0.000291273732109, 0.000000000000000, 0.082609424375639 ] # c*unit_cell: lattice: - [ 3.902780870000000, 0.000000000000000, -0.013760870000000 ] # a - [ 0.000000000000000, 8.655982180000001, 0.000000000000000 ] # b - [ -2.238720580000000, 0.000000000000000, 12.113049910000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.331367580000000, 0.379132040000000, 0.883144010000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.668632420000000, 0.620867960000000, 0.116855990000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.296307980000000, 0.882836730000000, 0.861739260000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.331367580000000, 0.120867960000000, 0.383144010000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.703692020000000, 0.382836730000000, 0.638260740000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.296307980000000, 0.617163270000000, 0.361739260000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.703692020000000, 0.117163270000000, 0.138260740000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.668632420000000, 0.879132040000000, 0.616855990000000 ] mass: 40.078000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.290536630000000, 0.366323480000000, 0.155829630000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.290536630000000, 0.133676520000000, 0.655829630000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.709463370000000, 0.633676520000000, 0.844170370000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.709463370000000, 0.866323480000000, 0.344170370000000 ] mass: 10.811000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.804205690000000, 0.126269600000000, 0.912500540000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.195794310000000, 0.873730400000000, 0.087499460000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.195794310000000, 0.626269600000000, 0.587499460000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.804205690000000, 0.373730400000000, 0.412500540000000 ] mass: 35.453000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.198291120000000, 0.511138430000000, 0.188513460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.801708880000000, 0.011138430000000, 0.311486540000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.223669590000000, 0.228670830000000, 0.205026260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.486400670000000, 0.359601260000000, 0.072280620000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.198291120000000, 0.988861570000000, 0.688513460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.223669590000000, 0.271329170000000, 0.705026260000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.801708880000000, 0.488861570000000, 0.811486540000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.776330410000000, 0.728670830000000, 0.294973740000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.513599330000000, 0.640398740000000, 0.927719380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.513599330000000, 0.859601260000000, 0.427719380000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.486400670000000, 0.140398740000000, 0.572280620000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.776330410000000, 0.771329170000000, 0.794973740000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.708342609999999, 0.000000000000000, -0.041282610000000 ] # a - [ 0.000000000000000, 8.655982180000001, 0.000000000000000 ] # b - [ -2.238720580000000, 0.000000000000000, 12.113049910000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.110455860000000, 0.379132040000000, 0.883144010000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.443789193333333, 0.379132040000000, 0.883144010000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.777122526666667, 0.379132040000000, 0.883144010000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.222877473333333, 0.620867960000000, 0.116855990000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.556210806666667, 0.620867960000000, 0.116855990000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 6 coordinates: [ 0.889544140000000, 0.620867960000000, 0.116855990000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.098769326666667, 0.882836730000000, 0.861739260000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.432102660000000, 0.882836730000000, 0.861739260000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.765435993333333, 0.882836730000000, 0.861739260000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.110455860000000, 0.120867960000000, 0.383144010000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.443789193333333, 0.120867960000000, 0.383144010000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.777122526666667, 0.120867960000000, 0.383144010000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.234564006666667, 0.382836730000000, 0.638260740000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.567897340000000, 0.382836730000000, 0.638260740000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.901230673333333, 0.382836730000000, 0.638260740000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.098769326666667, 0.617163270000000, 0.361739260000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.432102660000000, 0.617163270000000, 0.361739260000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.765435993333333, 0.617163270000000, 0.361739260000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 19 coordinates: [ 0.234564006666667, 0.117163270000000, 0.138260740000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.567897340000000, 0.117163270000000, 0.138260740000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.901230673333333, 0.117163270000000, 0.138260740000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.222877473333333, 0.879132040000000, 0.616855990000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.556210806666667, 0.879132040000000, 0.616855990000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 24 coordinates: [ 0.889544140000000, 0.879132040000000, 0.616855990000000 ] mass: 40.078000 reduced_to: 22 - symbol: B # 25 coordinates: [ 0.096845543333333, 0.366323480000000, 0.155829630000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.430178876666667, 0.366323480000000, 0.155829630000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.763512210000000, 0.366323480000000, 0.155829630000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.096845543333333, 0.133676520000000, 0.655829630000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.430178876666667, 0.133676520000000, 0.655829630000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 30 coordinates: [ 0.763512210000000, 0.133676520000000, 0.655829630000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 31 coordinates: [ 0.236487790000000, 0.633676520000000, 0.844170370000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.569821123333333, 0.633676520000000, 0.844170370000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.903154456666667, 0.633676520000000, 0.844170370000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 34 coordinates: [ 0.236487790000000, 0.866323480000000, 0.344170370000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.569821123333333, 0.866323480000000, 0.344170370000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 36 coordinates: [ 0.903154456666667, 0.866323480000000, 0.344170370000000 ] mass: 10.811000 reduced_to: 34 - symbol: Cl # 37 coordinates: [ 0.268068563333333, 0.126269600000000, 0.912500540000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.601401896666667, 0.126269600000000, 0.912500540000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.934735230000000, 0.126269600000000, 0.912500540000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.065264770000000, 0.873730400000000, 0.087499460000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.398598103333333, 0.873730400000000, 0.087499460000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 42 coordinates: [ 0.731931436666667, 0.873730400000000, 0.087499460000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 43 coordinates: [ 0.065264770000000, 0.626269600000000, 0.587499460000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.398598103333333, 0.626269600000000, 0.587499460000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.731931436666667, 0.626269600000000, 0.587499460000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.268068563333333, 0.373730400000000, 0.412500540000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.601401896666667, 0.373730400000000, 0.412500540000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 48 coordinates: [ 0.934735230000000, 0.373730400000000, 0.412500540000000 ] mass: 35.453000 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.066097040000000, 0.511138430000000, 0.188513460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.399430373333333, 0.511138430000000, 0.188513460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.732763706666667, 0.511138430000000, 0.188513460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.267236293333333, 0.011138430000000, 0.311486540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.600569626666667, 0.011138430000000, 0.311486540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.933902960000000, 0.011138430000000, 0.311486540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.074556530000000, 0.228670830000000, 0.205026260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.407889863333333, 0.228670830000000, 0.205026260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.741223196666667, 0.228670830000000, 0.205026260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.162133556666667, 0.359601260000000, 0.072280620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.495466890000000, 0.359601260000000, 0.072280620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.828800223333333, 0.359601260000000, 0.072280620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.066097040000000, 0.988861570000000, 0.688513460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.399430373333333, 0.988861570000000, 0.688513460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.732763706666667, 0.988861570000000, 0.688513460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.074556530000000, 0.271329170000000, 0.705026260000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.407889863333333, 0.271329170000000, 0.705026260000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.741223196666667, 0.271329170000000, 0.705026260000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.267236293333333, 0.488861570000000, 0.811486540000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.600569626666667, 0.488861570000000, 0.811486540000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.933902960000000, 0.488861570000000, 0.811486540000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.258776803333333, 0.728670830000000, 0.294973740000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.592110136666667, 0.728670830000000, 0.294973740000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.925443470000000, 0.728670830000000, 0.294973740000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.171199776666667, 0.640398740000000, 0.927719380000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.504533110000000, 0.640398740000000, 0.927719380000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.837866443333333, 0.640398740000000, 0.927719380000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.171199776666667, 0.859601260000000, 0.427719380000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.504533110000000, 0.859601260000000, 0.427719380000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.837866443333333, 0.859601260000000, 0.427719380000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.162133556666667, 0.140398740000000, 0.572280620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.495466890000000, 0.140398740000000, 0.572280620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.828800223333333, 0.140398740000000, 0.572280620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.258776803333333, 0.771329170000000, 0.794973740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.592110136666667, 0.771329170000000, 0.794973740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.925443470000000, 0.771329170000000, 0.794973740000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Ca) - [ 2.339602810000000, 0.059291320000000, 0.039539960000000 ] - [ 0.010615930000000, 2.423650270000000, 0.050930930000000 ] - [ 0.089869870000000, -0.035291140000000, 2.461823470000000 ]- # 2 (Ca) - [ 2.339602810000000, 0.059291320000000, 0.039539960000000 ] - [ 0.010615930000000, 2.423650270000000, 0.050930930000000 ] - [ 0.089869870000000, -0.035291140000000, 2.461823470000000 ]- # 3 (Ca) - [ 2.509358210000000, -0.057149640000000, 0.005242820000000 ] - [ -0.013325380000000, 2.347540670000000, -0.121402610000000 ] - [ -0.002967350000000, -0.066319950000000, 2.266645060000000 ]- # 4 (Ca) - [ 2.339602810000000, -0.059291320000000, 0.039539960000000 ] - [ -0.010615930000000, 2.423650270000000, -0.050930930000000 ] - [ 0.089869870000000, 0.035291140000000, 2.461823470000000 ]- # 5 (Ca) - [ 2.509358210000000, 0.057149640000000, 0.005242820000000 ] - [ 0.013325380000000, 2.347540670000000, 0.121402610000000 ] - [ -0.002967350000000, 0.066319950000000, 2.266645060000000 ]- # 6 (Ca) - [ 2.509358210000000, 0.057149640000000, 0.005242820000000 ] - [ 0.013325380000000, 2.347540670000000, 0.121402610000000 ] - [ -0.002967350000000, 0.066319950000000, 2.266645060000000 ]- # 7 (Ca) - [ 2.509358210000000, -0.057149640000000, 0.005242820000000 ] - [ -0.013325380000000, 2.347540670000000, -0.121402610000000 ] - [ -0.002967350000000, -0.066319950000000, 2.266645060000000 ]- # 8 (Ca) - [ 2.339602810000000, -0.059291320000000, 0.039539960000000 ] - [ -0.010615930000000, 2.423650270000000, -0.050930930000000 ] - [ 0.089869870000000, 0.035291140000000, 2.461823470000000 ]- # 9 (B) - [ 1.472169630000000, -0.061407140000000, -0.980063670000000 ] - [ -0.137752630000000, 2.880971220000000, -0.058559020000000 ] - [ -1.019867140000000, -0.068436750000000, 1.647166070000000 ]- # 10 (B) - [ 1.472169630000000, 0.061407140000000, -0.980063670000000 ] - [ 0.137752630000000, 2.880971220000000, 0.058559020000000 ] - [ -1.019867139999999, 0.068436750000000, 1.647166070000000 ]- # 11 (B) - [ 1.472169630000000, -0.061407140000000, -0.980063670000000 ] - [ -0.137752630000000, 2.880971220000000, -0.058559020000000 ] - [ -1.019867139999999, -0.068436750000000, 1.647166070000000 ]- # 12 (B) - [ 1.472169630000000, 0.061407140000000, -0.980063670000000 ] - [ 0.137752630000000, 2.880971220000000, 0.058559020000000 ] - [ -1.019867139999999, 0.068436750000000, 1.647166070000000 ]- # 13 (Cl) - [ -1.291880850000000, -0.000008000000000, 0.045816320000000 ] - [ -0.006323670000000, -1.251791270000000, 0.013291750000000 ] - [ 0.048101230000000, 0.024146360000000, -0.979902320000000 ]- # 14 (Cl) - [ -1.291880850000000, -0.000008000000000, 0.045816320000000 ] - [ -0.006323670000000, -1.251791270000000, 0.013291750000000 ] - [ 0.048101230000000, 0.024146360000000, -0.979902320000000 ]- # 15 (Cl) - [ -1.291880850000000, 0.000008000000000, 0.045816320000000 ] - [ 0.006323670000000, -1.251791270000000, -0.013291750000000 ] - [ 0.048101230000000, -0.024146360000000, -0.979902320000000 ]- # 16 (Cl) - [ -1.291880850000000, 0.000008000000000, 0.045816320000000 ] - [ 0.006323670000000, -1.251791270000000, -0.013291750000000 ] - 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