# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4aeb4372-dde3-4063-9cb0-7fec80aa6d57/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 BaSr2I6 / P2_1/c (14) / materials id 772862](https://mdr.nims.go.jp/datasets/c1499304-2047-4d0e-bbff-b1b2cdeb37c4) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.480719310000000, 0.000000000000000, 0.137662680000000 ] # a - [ 0.000000000000000, 7.902600080000000, 0.000000000000000 ] # b - [ -0.654219710000000, 0.000000000000000, 23.980567560000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.833558100000000, 0.028817300000000, 0.908329350000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.833558100000000, 0.471182700000000, 0.408329350000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.166441900000000, 0.528817300000000, 0.591670650000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.166441900000000, 0.971182700000000, 0.091670650000000 ] mass: 137.327000 - symbol: Sr # 5 coordinates: [ 0.749329170000000, 0.474525890000000, 0.748222770000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.653436310000000, 0.954893850000000, 0.591027820000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.749329170000000, 0.025474110000000, 0.248222770000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.653436310000000, 0.545106150000000, 0.091027820000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.346563690000000, 0.454893850000000, 0.908972180000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.250670830000000, 0.974525890000000, 0.751777230000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.346563690000000, 0.045106150000000, 0.408972180000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.250670830000000, 0.525474110000000, 0.251777230000000 ] mass: 87.620000 - symbol: I # 13 coordinates: [ 0.952306610000000, 0.781853990000000, 0.688415630000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.861855530000000, 0.274837820000000, 0.640345280000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.898536890000000, 0.750514540000000, 0.514483420000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.952306610000000, 0.718146010000000, 0.188415630000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.861855530000000, 0.225162180000000, 0.140345280000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.898536890000000, 0.749485460000000, 0.014483420000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.597247190000000, 0.264448210000000, 0.991300440000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.633510970000000, 0.683105590000000, 0.854372670000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.533992820000000, 0.191316220000000, 0.816404750000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.466007180000000, 0.691316220000000, 0.683595250000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.597247190000000, 0.235551790000000, 0.491300440000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.366489030000000, 0.183105590000000, 0.645627330000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.633510970000000, 0.816894410000000, 0.354372670000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.402752810000000, 0.764448210000000, 0.508699560000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.533992820000000, 0.308683780000000, 0.316404750000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.466007180000000, 0.808683780000000, 0.183595250000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.366489030000000, 0.316894410000000, 0.145627330000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.402752810000000, 0.735551790000000, 0.008699560000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.101463110000000, 0.250514540000000, 0.985516580000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.138144470000000, 0.774837820000000, 0.859654720000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.047693390000000, 0.281853990000000, 0.811584370000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.101463110000000, 0.249485460000000, 0.485516580000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.138144470000000, 0.725162180000000, 0.359654720000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.047693390000000, 0.218146010000000, 0.311584370000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.117862332027728, 0.000000000000000, 0.003215431014557 ] # a* - [ 0.000000000000000, 0.126540630915996, 0.000000000000000 ] # b* - [ -0.000676599686700, 0.000000000000000, 0.041681972399038 ] # c*unit_cell: lattice: - [ 8.480719310000000, 0.000000000000000, 0.137662680000000 ] # a - [ 0.000000000000000, 7.902600080000000, 0.000000000000000 ] # b - [ -0.654219710000000, 0.000000000000000, 23.980567560000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.833558100000000, 0.028817300000000, 0.908329350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.833558100000000, 0.471182700000000, 0.408329350000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.166441900000000, 0.528817300000000, 0.591670650000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.166441900000000, 0.971182700000000, 0.091670650000000 ] mass: 137.327000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.749329170000000, 0.474525890000000, 0.748222770000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.653436310000000, 0.954893850000000, 0.591027820000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.749329170000000, 0.025474110000000, 0.248222770000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.653436310000000, 0.545106150000000, 0.091027820000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.346563690000000, 0.454893850000000, 0.908972180000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.250670830000000, 0.974525890000000, 0.751777230000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.346563690000000, 0.045106150000000, 0.408972180000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.250670830000000, 0.525474110000000, 0.251777230000000 ] mass: 87.620000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.952306610000000, 0.781853990000000, 0.688415630000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.861855530000000, 0.274837820000000, 0.640345280000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.898536890000000, 0.750514540000000, 0.514483420000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.952306610000000, 0.718146010000000, 0.188415630000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.861855530000000, 0.225162180000000, 0.140345280000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.898536890000000, 0.749485460000000, 0.014483420000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.597247190000000, 0.264448210000000, 0.991300440000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.633510970000000, 0.683105590000000, 0.854372670000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.533992820000000, 0.191316220000000, 0.816404750000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.466007180000000, 0.691316220000000, 0.683595250000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.597247190000000, 0.235551790000000, 0.491300440000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.366489030000000, 0.183105590000000, 0.645627330000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.633510970000000, 0.816894410000000, 0.354372670000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.402752810000000, 0.764448210000000, 0.508699560000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.533992820000000, 0.308683780000000, 0.316404750000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.466007180000000, 0.808683780000000, 0.183595250000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.366489030000000, 0.316894410000000, 0.145627330000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.402752810000000, 0.735551790000000, 0.008699560000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.101463110000000, 0.250514540000000, 0.985516580000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.138144470000000, 0.774837820000000, 0.859654720000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.047693390000000, 0.281853990000000, 0.811584370000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.101463110000000, 0.249485460000000, 0.485516580000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.138144470000000, 0.725162180000000, 0.359654720000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.047693390000000, 0.218146010000000, 0.311584370000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 16.961438619999999, 0.000000000000000, 0.275325360000000 ] # a - [ 0.000000000000000, 15.805200160000000, 0.000000000000000 ] # b - [ -0.654219710000000, 0.000000000000000, 23.980567560000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.416779050000000, 0.014408650000000, 0.908329350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.916779050000000, 0.014408650000000, 0.908329350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.416779050000000, 0.514408650000000, 0.908329350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.916779050000000, 0.514408650000000, 0.908329350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.416779050000000, 0.235591350000000, 0.408329350000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.916779050000000, 0.235591350000000, 0.408329350000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.416779050000000, 0.735591350000000, 0.408329350000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.916779050000000, 0.735591350000000, 0.408329350000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.083220950000000, 0.264408650000000, 0.591670650000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.583220950000000, 0.264408650000000, 0.591670650000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.083220950000000, 0.764408650000000, 0.591670650000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.583220950000000, 0.764408650000000, 0.591670650000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.083220950000000, 0.485591350000000, 0.091670650000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.583220950000000, 0.485591350000000, 0.091670650000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.083220950000000, 0.985591350000000, 0.091670650000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.583220950000000, 0.985591350000000, 0.091670650000000 ] mass: 137.327000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.374664585000000, 0.237262945000000, 0.748222770000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.874664585000000, 0.237262945000000, 0.748222770000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.374664585000000, 0.737262945000000, 0.748222770000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.874664585000000, 0.737262945000000, 0.748222770000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.326718155000000, 0.477446925000000, 0.591027820000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.826718155000000, 0.477446925000000, 0.591027820000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.326718155000000, 0.977446925000000, 0.591027820000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.826718155000000, 0.977446925000000, 0.591027820000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.374664585000000, 0.012737055000000, 0.248222770000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.874664585000000, 0.012737055000000, 0.248222770000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.374664585000000, 0.512737055000000, 0.248222770000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.874664585000000, 0.512737055000000, 0.248222770000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.326718155000000, 0.272553075000000, 0.091027820000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.826718155000000, 0.272553075000000, 0.091027820000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.326718155000000, 0.772553075000000, 0.091027820000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.826718155000000, 0.772553075000000, 0.091027820000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.173281845000000, 0.227446925000000, 0.908972180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.673281845000000, 0.227446925000000, 0.908972180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.173281845000000, 0.727446925000000, 0.908972180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.673281845000000, 0.727446925000000, 0.908972180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.125335415000000, 0.487262945000000, 0.751777230000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.625335415000000, 0.487262945000000, 0.751777230000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.125335415000000, 0.987262945000000, 0.751777230000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.625335415000000, 0.987262945000000, 0.751777230000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.173281845000000, 0.022553075000000, 0.408972180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.673281845000000, 0.022553075000000, 0.408972180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.173281845000000, 0.522553075000000, 0.408972180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.673281845000000, 0.522553075000000, 0.408972180000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.125335415000000, 0.262737055000000, 0.251777230000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.625335415000000, 0.262737055000000, 0.251777230000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.125335415000000, 0.762737055000000, 0.251777230000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.625335415000000, 0.762737055000000, 0.251777230000000 ] mass: 87.620000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.476153305000000, 0.390926995000000, 0.688415630000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.976153305000000, 0.390926995000000, 0.688415630000000 ] mass: 126.904470 reduced_to: 49 - 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