# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01d586b5-8955-4752-926c-878f583c21e4/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 CsBe2BO3F2 / R32 (155) / materials id 553342](https://mdr.nims.go.jp/datasets/fdc62ba1-221b-4c57-9412-abf7e9817c9b) ## 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: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.223921552433971, 0.129281168564520, 0.047227097433511 ] # a* - [ -0.223921552433971, 0.129281169143496, 0.047227097433511 ] # b* - [ -0.000000000000000, -0.258562337708016, 0.047227097433511 ] # c*unit_cell: lattice: - [ 4.465849710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.232924850000000, 3.867539290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.174284560000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.401041420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598958580000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.734374750000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932291920000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.067708080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265625250000000 ] mass: 18.998403 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.308585090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.308585090000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.691414910000000, 0.691414910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.641918420000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.975251750000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 12 coordinates: [ 0.358081580000000, 0.024748250000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.333333330000000, 0.975251750000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 14 coordinates: [ 0.641918420000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 15 coordinates: [ 0.024748250000000, 0.358081580000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 9 - symbol: Be # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.526167060000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473832940000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.859500390000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.807166280000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192833720000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.140499610000000 ] mass: 9.012182 reduced_to: 17 - symbol: B # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 22 - symbol: Cs # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 25supercell: lattice: - [ 8.931699419999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.465849700000000, 7.735078580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.174284560000000 ] # c points: - symbol: F # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.401041420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.401041420000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: O # 30 coordinates: [ 0.654292545000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.154292545000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.654292545000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.345707455000000, 0.345707455000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.845707455000000, 0.345707455000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.345707455000000, 0.845707455000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.845707455000000, 0.845707455000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.333333335000000, 0.320959210000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.833333335000000, 0.320959210000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 39 coordinates: [ 0.333333335000000, 0.820959210000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.833333335000000, 0.820959210000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 41 coordinates: [ 0.487625875000000, 0.166666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.987625875000000, 0.166666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 43 coordinates: [ 0.487625875000000, 0.666666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.987625875000000, 0.666666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 45 coordinates: [ 0.179040790000000, 0.012374125000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.679040790000000, 0.012374125000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 47 coordinates: [ 0.179040790000000, 0.512374125000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 57 coordinates: [ 0.012374125000000, 0.179040790000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.512374125000000, 0.179040790000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.012374125000000, 0.679040790000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.512374125000000, 0.679040790000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 33 - symbol: Be # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.526167060000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.526167060000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.526167060000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.526167060000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.473832940000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.473832940000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.473832940000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.473832940000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.859500390000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.859500390000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.859500390000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.859500390000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.807166280000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.807166280000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.807166280000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.807166280000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192833720000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.192833720000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.192833720000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.192833720000000 ] mass: 9.012182 reduced_to: 61 - symbol: Be # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.140499610000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.140499610000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.140499610000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.140499610000000 ] mass: 9.012182 reduced_to: 65 - symbol: B # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97born_effective_charge:- # 1 (F) - [ -0.976155810000000, 0.031926080000000, -0.000000000000000 ] - [ -0.031926080000000, -0.976155810000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.384754420000000 ]- # 2 (F) - [ -0.976155810080283, -0.031926079860945, 0.000000000000000 ] - [ 0.031926080139055, -0.976155809919717, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.384754420000000 ]- # 3 (O) - [ -1.773045320000000, 0.321436910000000, 0.166570830000000 ] - [ 0.321436910000000, -2.144208700000000, 0.096169710000000 ] - [ 0.171488550000000, 0.099008960000000, -0.838613780000000 ]- # 4 (O) - [ -2.329790384773973, 0.000000002990911, -0.000000003058594 ] - [ 0.000000003043585, -1.587463635226028, -0.192339425728329 ] - [ -0.000000000444747, -0.198017920326922, -0.838613780000000 ]- # 5 (O) - [ -1.773045325226028, -0.321436911630389, -0.166570826941406 ] - [ -0.321436914404108, -2.144208694773972, 0.096169715728329 ] - [ -0.171488549555252, 0.099008960326921, -0.838613780000000 ]- # 6 (Be) - [ 1.889876310000000, 0.152270280000000, -0.000000000000000 ] - [ -0.152270280000000, 1.889876310000000, 0.000000000000000 ] - 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