# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de659f85-ce9b-4f7c-a865-7922df7367a1/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 Ca4Si2O7F2 / P2_1/c (14) / materials id 560163](https://mdr.nims.go.jp/datasets/9c4d65ee-754b-42b4-9ff9-488cad76f937) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.497112360000000, 0.000000000000000, 0.007656560000000 ] # a - [ 0.000000000000000, 10.494938380000001, 0.000000000000000 ] # b - [ -3.623162120000000, 0.000000000000000, 10.236984000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.835760320000000, 0.132533150000000, 0.413193370000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.835760320000000, 0.367466850000000, 0.913193370000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.529112580000000, 0.097256710000000, 0.797830430000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.670367630000000, 0.634929690000000, 0.075903550000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.329632370000000, 0.365070310000000, 0.924096450000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.470887420000000, 0.597256710000000, 0.702169570000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.029228990000000, 0.085177360000000, 0.815527590000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.529112580000000, 0.402743290000000, 0.297830430000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.470887420000000, 0.902743290000000, 0.202169570000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.164239680000000, 0.867466850000000, 0.586806630000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.970771010000000, 0.914822640000000, 0.184472410000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.970771010000000, 0.585177360000000, 0.684472410000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.329632370000000, 0.134929690000000, 0.424096450000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.029228990000000, 0.414822640000000, 0.315527590000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.164239680000000, 0.632533150000000, 0.086806630000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.670367630000000, 0.865070310000000, 0.575903550000000 ] mass: 40.078000 - symbol: Si # 17 coordinates: [ 0.774114860000000, 0.806563810000000, 0.867396350000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.225885140000000, 0.306563810000000, 0.632603650000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.346761050000000, 0.808919720000000, 0.878426790000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.653238950000000, 0.191080280000000, 0.121573210000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.653238950000000, 0.308919720000000, 0.621573210000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.225885140000000, 0.193436190000000, 0.132603650000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.774114860000000, 0.693436190000000, 0.367396350000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.346761050000000, 0.691080280000000, 0.378426790000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.302551360000000, 0.957217670000000, 0.836578450000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.780934720000000, 0.955357460000000, 0.829547820000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.219065280000000, 0.455357460000000, 0.670452180000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.228919820000000, 0.280985380000000, 0.257443260000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.219034490000000, 0.719659820000000, 0.759287920000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.435935960000000, 0.231178610000000, 0.120022490000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.697448640000000, 0.457217670000000, 0.663421550000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.435935960000000, 0.268821390000000, 0.620022490000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.780965510000000, 0.280340180000000, 0.240712080000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.086430950000000, 0.264581080000000, 0.489193570000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.086430950000000, 0.235418920000000, 0.989193570000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.771080180000000, 0.780985380000000, 0.242556740000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.780965510000000, 0.219659820000000, 0.740712080000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.360531070000000, 0.731743690000000, 0.526024690000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.771080180000000, 0.719014620000000, 0.742556740000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.360531070000000, 0.768256310000000, 0.026024690000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.219034490000000, 0.780340180000000, 0.259287920000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.913569050000000, 0.764581080000000, 0.010806430000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.639468930000000, 0.268256310000000, 0.473975310000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.697448640000000, 0.042782330000000, 0.163421550000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.228919820000000, 0.219014620000000, 0.757443260000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.639468930000000, 0.231743690000000, 0.973975310000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.564064040000000, 0.731178610000000, 0.379977510000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.564064040000000, 0.768821390000000, 0.879977510000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.780934720000000, 0.544642540000000, 0.329547820000000 ] mass: 15.999400 - 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symbol: F # 60 coordinates: [ 0.925017560000000, 0.000407000000000, 0.603124790000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.133336493655552, 0.000000000000000, 0.047191607706568 ] # a* - [ 0.000000000000000, 0.095284027765773, 0.000000000000000 ] # b* - [ -0.000099726527253, 0.000000000000000, 0.097649725214389 ] # c*unit_cell: lattice: - [ 7.497112360000000, 0.000000000000000, 0.007656560000000 ] # a - [ 0.000000000000000, 10.494938380000001, 0.000000000000000 ] # b - [ -3.623162120000000, 0.000000000000000, 10.236984000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.835760320000000, 0.132533150000000, 0.413193370000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.835760320000000, 0.367466850000000, 0.913193370000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.529112580000000, 0.097256710000000, 0.797830430000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.670367630000000, 0.634929690000000, 0.075903550000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.329632370000000, 0.365070310000000, 0.924096450000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.470887420000000, 0.597256710000000, 0.702169570000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.029228990000000, 0.085177360000000, 0.815527590000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.529112580000000, 0.402743290000000, 0.297830430000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.470887420000000, 0.902743290000000, 0.202169570000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.164239680000000, 0.867466850000000, 0.586806630000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.970771010000000, 0.914822640000000, 0.184472410000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.970771010000000, 0.585177360000000, 0.684472410000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.329632370000000, 0.134929690000000, 0.424096450000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.029228990000000, 0.414822640000000, 0.315527590000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.164239680000000, 0.632533150000000, 0.086806630000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.670367630000000, 0.865070310000000, 0.575903550000000 ] mass: 40.078000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.774114860000000, 0.806563810000000, 0.867396350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.225885140000000, 0.306563810000000, 0.632603650000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.346761050000000, 0.808919720000000, 0.878426790000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.653238950000000, 0.191080280000000, 0.121573210000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.653238950000000, 0.308919720000000, 0.621573210000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.225885140000000, 0.193436190000000, 0.132603650000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.774114860000000, 0.693436190000000, 0.367396350000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.346761050000000, 0.691080280000000, 0.378426790000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.302551360000000, 0.957217670000000, 0.836578450000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.780934720000000, 0.955357460000000, 0.829547820000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.219065280000000, 0.455357460000000, 0.670452180000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.228919820000000, 0.280985380000000, 0.257443260000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.219034490000000, 0.719659820000000, 0.759287920000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.435935960000000, 0.231178610000000, 0.120022490000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.697448640000000, 0.457217670000000, 0.663421550000000 ] mass: 15.999400 reduced_to: 31 - 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symbol: F # 59 coordinates: [ 0.925017560000000, 0.499593000000000, 0.103124790000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.925017560000000, 0.000407000000000, 0.603124790000000 ] mass: 18.998403 reduced_to: 60supercell: lattice: - [ 14.994224720000000, 0.000000000000000, 0.015313120000000 ] # a - [ 0.000000000000000, 10.494938380000001, 0.000000000000000 ] # b - [ -3.623162120000000, 0.000000000000000, 10.236984000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.417880160000000, 0.132533150000000, 0.413193370000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.917880160000000, 0.132533150000000, 0.413193370000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.417880160000000, 0.367466850000000, 0.913193370000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.917880160000000, 0.367466850000000, 0.913193370000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.264556290000000, 0.097256710000000, 0.797830430000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.764556290000000, 0.097256710000000, 0.797830430000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.335183815000000, 0.634929690000000, 0.075903550000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.835183815000000, 0.634929690000000, 0.075903550000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.164816185000000, 0.365070310000000, 0.924096450000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.664816185000000, 0.365070310000000, 0.924096450000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.235443710000000, 0.597256710000000, 0.702169570000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.735443710000000, 0.597256710000000, 0.702169570000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.014614495000000, 0.085177360000000, 0.815527590000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.514614495000000, 0.085177360000000, 0.815527590000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.264556290000000, 0.402743290000000, 0.297830430000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.764556290000000, 0.402743290000000, 0.297830430000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.235443710000000, 0.902743290000000, 0.202169570000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.735443710000000, 0.902743290000000, 0.202169570000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.082119840000000, 0.867466850000000, 0.586806630000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.582119840000000, 0.867466850000000, 0.586806630000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.485385505000000, 0.914822640000000, 0.184472410000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.985385505000000, 0.914822640000000, 0.184472410000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.485385505000000, 0.585177360000000, 0.684472410000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.985385505000000, 0.585177360000000, 0.684472410000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.164816185000000, 0.134929690000000, 0.424096450000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.664816185000000, 0.134929690000000, 0.424096450000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.014614495000000, 0.414822640000000, 0.315527590000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.514614495000000, 0.414822640000000, 0.315527590000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 29 coordinates: [ 0.082119840000000, 0.632533150000000, 0.086806630000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.582119840000000, 0.632533150000000, 0.086806630000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.335183815000000, 0.865070310000000, 0.575903550000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.835183815000000, 0.865070310000000, 0.575903550000000 ] mass: 40.078000 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.387057430000000, 0.806563810000000, 0.867396350000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.887057430000000, 0.806563810000000, 0.867396350000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.112942570000000, 0.306563810000000, 0.632603650000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.612942570000000, 0.306563810000000, 0.632603650000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.173380525000000, 0.808919720000000, 0.878426790000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.673380525000000, 0.808919720000000, 0.878426790000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.326619475000000, 0.191080280000000, 0.121573210000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.826619475000000, 0.191080280000000, 0.121573210000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.326619475000000, 0.308919720000000, 0.621573210000000 ] mass: 28.085500 reduced_to: 41 - 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