# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94cec5ab-5078-40a6-a53d-3d22f663b318/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 Ba2ZnSi2O7 / C2/c (15) / materials id 558629](https://mdr.nims.go.jp/datasets/55052d4c-35d1-4cac-aada-3c38136f6da0) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.219566910000000, -5.364894260000000, -0.006835620000000 ] # a - [ 4.219566910000000, 5.364894260000000, -0.006835620000000 ] # b - [ -3.037267860000000, 0.000000000000000, 7.880159010000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.269126520000000, 0.184365380000000, 0.973894890000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.184365380000000, 0.269126520000000, 0.473894890000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.815634620000000, 0.730873480000000, 0.526105110000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.730873480000000, 0.815634620000000, 0.026105110000000 ] mass: 137.327000 - symbol: Zn # 5 coordinates: [ 0.741696570000000, 0.258303430000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.258303430000000, 0.741696570000000, 0.250000000000000 ] mass: 65.380000 - symbol: Si # 7 coordinates: [ 0.395835430000000, 0.832788310000000, 0.637103270000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.167211690000000, 0.604164570000000, 0.862896730000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.604164570000000, 0.167211690000000, 0.362896730000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.832788310000000, 0.395835430000000, 0.137103270000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.325624490000000, 0.618362870000000, 0.045410840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.958332470000000, 0.645874370000000, 0.236325650000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.239812710000000, 0.977757450000000, 0.633031240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.022242550000000, 0.760187290000000, 0.866968760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.335163750000000, 0.664836250000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.041667530000000, 0.354125630000000, 0.763674350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.664836250000000, 0.335163750000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.645874370000000, 0.958332470000000, 0.736325650000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.618362870000000, 0.325624490000000, 0.545410840000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.760187290000000, 0.022242550000000, 0.366968760000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.674375510000000, 0.381637130000000, 0.954589160000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.977757450000000, 0.239812710000000, 0.133031240000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.354125630000000, 0.041667530000000, 0.263674350000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.381637130000000, 0.674375510000000, 0.454589160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.118569607335072, -0.093198481790767, 0.045700557193659 ] # a* - [ 0.118569607335072, 0.093198481790767, 0.045700557193659 ] # b* - [ 0.000205705691538, 0.000000000000000, 0.126980278191814 ] # c*unit_cell: lattice: - [ 8.439133820000000, 0.000000000000000, -0.013671240000000 ] # a - [ 0.000000000000000, 10.729788520000000, 0.000000000000000 ] # b - [ -3.037267860000000, 0.000000000000000, 7.880159010000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.226745950000000, 0.957619430000000, 0.973894890000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.226745950000000, 0.042380570000000, 0.473894890000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.773254050000000, 0.957619430000000, 0.526105110000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.773254050000000, 0.042380570000000, 0.026105110000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.726745950000000, 0.457619430000000, 0.973894890000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.726745950000000, 0.542380570000000, 0.473894890000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.273254050000000, 0.457619430000000, 0.526105110000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.273254050000000, 0.542380570000000, 0.026105110000000 ] mass: 137.327000 reduced_to: 4 - symbol: Zn # 9 coordinates: [ 0.500000000000000, 0.758303430000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.241696570000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.258303430000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.741696570000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.614311870000000, 0.218476440000000, 0.637103270000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.385688130000000, 0.218476440000000, 0.862896730000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.385688130000000, 0.781523560000000, 0.362896730000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.614311870000000, 0.781523560000000, 0.137103270000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.114311870000000, 0.718476440000000, 0.637103270000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.885688130000000, 0.718476440000000, 0.862896730000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 19 coordinates: [ 0.885688130000000, 0.281523560000000, 0.362896730000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 20 coordinates: [ 0.114311870000000, 0.281523560000000, 0.137103270000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 21 coordinates: [ 0.471993680000000, 0.146369190000000, 0.045410840000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.802103420000000, 0.843770950000000, 0.236325650000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.608785080000000, 0.368972370000000, 0.633031240000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.391214920000000, 0.368972370000000, 0.866968760000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.164836250000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.197896580000000, 0.156229050000000, 0.763674350000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.835163750000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.802103420000000, 0.156229050000000, 0.736325650000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.471993680000000, 0.853630810000000, 0.545410840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.391214920000000, 0.631027630000000, 0.366968760000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.528006320000000, 0.853630810000000, 0.954589160000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.608785080000000, 0.631027630000000, 0.133031240000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.197896580000000, 0.843770950000000, 0.263674350000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.528006320000000, 0.146369190000000, 0.454589160000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.971993680000000, 0.646369190000000, 0.045410840000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.302103420000000, 0.343770950000000, 0.236325650000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.108785080000000, 0.868972370000000, 0.633031240000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.891214920000000, 0.868972370000000, 0.866968760000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.664836250000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.697896580000000, 0.656229050000000, 0.763674350000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.335163750000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.302103420000000, 0.656229050000000, 0.736325650000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.971993680000000, 0.353630810000000, 0.545410840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.891214920000000, 0.131027630000000, 0.366968760000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 45 coordinates: [ 0.028006320000000, 0.353630810000000, 0.954589160000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.108785080000000, 0.131027630000000, 0.133031240000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 47 coordinates: [ 0.697896580000000, 0.343770950000000, 0.263674350000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.028006320000000, 0.646369190000000, 0.454589160000000 ] mass: 15.999400 reduced_to: 34supercell: lattice: - [ 16.878267640000001, 0.000000000000000, -0.027342480000000 ] # a - [ 0.000000000000000, 10.729788520000000, 0.000000000000000 ] # b - [ -3.037267860000000, 0.000000000000000, 7.880159010000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.113372975000000, 0.957619430000000, 0.973894890000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.613372975000000, 0.957619430000000, 0.973894890000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.113372975000000, 0.042380570000000, 0.473894890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.613372975000000, 0.042380570000000, 0.473894890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.386627025000000, 0.957619430000000, 0.526105110000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.886627025000000, 0.957619430000000, 0.526105110000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.386627025000000, 0.042380570000000, 0.026105110000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.886627025000000, 0.042380570000000, 0.026105110000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.363372975000000, 0.457619430000000, 0.973894890000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.863372975000000, 0.457619430000000, 0.973894890000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.363372975000000, 0.542380570000000, 0.473894890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 12 coordinates: [ 0.863372975000000, 0.542380570000000, 0.473894890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 13 coordinates: [ 0.136627025000000, 0.457619430000000, 0.526105110000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.636627025000000, 0.457619430000000, 0.526105110000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.136627025000000, 0.542380570000000, 0.026105110000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 16 coordinates: [ 0.636627025000000, 0.542380570000000, 0.026105110000000 ] mass: 137.327000 reduced_to: 7 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.758303430000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.758303430000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.241696570000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.241696570000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.258303430000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.258303430000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.741696570000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.741696570000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.307155935000000, 0.218476440000000, 0.637103270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.807155935000000, 0.218476440000000, 0.637103270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.192844065000000, 0.218476440000000, 0.862896730000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.692844065000000, 0.218476440000000, 0.862896730000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.192844065000000, 0.781523560000000, 0.362896730000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.692844065000000, 0.781523560000000, 0.362896730000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.307155935000000, 0.781523560000000, 0.137103270000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.807155935000000, 0.781523560000000, 0.137103270000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.057155935000000, 0.718476440000000, 0.637103270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 34 coordinates: [ 0.557155935000000, 0.718476440000000, 0.637103270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 35 coordinates: [ 0.442844065000000, 0.718476440000000, 0.862896730000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 36 coordinates: [ 0.942844065000000, 0.718476440000000, 0.862896730000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 37 coordinates: [ 0.442844065000000, 0.281523560000000, 0.362896730000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 38 coordinates: [ 0.942844065000000, 0.281523560000000, 0.362896730000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 39 coordinates: [ 0.057155935000000, 0.281523560000000, 0.137103270000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 40 coordinates: [ 0.557155935000000, 0.281523560000000, 0.137103270000000 ] mass: 28.085500 reduced_to: 31 - symbol: O # 41 coordinates: [ 0.235996840000000, 0.146369190000000, 0.045410840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.735996840000000, 0.146369190000000, 0.045410840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.401051710000000, 0.843770950000000, 0.236325650000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.901051710000000, 0.843770950000000, 0.236325650000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.304392540000000, 0.368972370000000, 0.633031240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.804392540000000, 0.368972370000000, 0.633031240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.195607460000000, 0.368972370000000, 0.866968760000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.695607460000000, 0.368972370000000, 0.866968760000000 ] mass: 15.999400 reduced_to: 47 - 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