# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0439a1e-d50a-45c6-aac3-381e6e42d7b5/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 Nd3SiCuSe7 / P6_3 (173) / materials id 641534](https://mdr.nims.go.jp/datasets/c9f85ba7-92cf-4599-958d-64a8be589431) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.471643179999999, -0.000000040000000, 0.000000000000000 ] # a - [ -5.235821550000000, 9.068709030000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.973825030000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.644211330000000, 0.772322800000000, 0.248509010000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.128111470000000, 0.355788670000000, 0.248509010000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.227677200000000, 0.871888530000000, 0.248509010000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.772322800000000, 0.128111470000000, 0.748509010000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.355788670000000, 0.227677200000000, 0.748509010000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.871888530000000, 0.644211330000000, 0.748509010000000 ] mass: 144.242000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723913080000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223913080000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834195620000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334195620000000 ] mass: 28.085500 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457019910000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.743409820000000, 0.835609030000000, 0.734755300000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.164390970000000, 0.907800790000000, 0.734755300000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.103110110000000, 0.582265520000000, 0.983826140000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.582265520000000, 0.479155410000000, 0.483826140000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.417734480000000, 0.520844590000000, 0.983826140000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.957019910000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.907800790000000, 0.743409820000000, 0.234755300000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.092199210000000, 0.256590180000000, 0.734755300000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.520844590000000, 0.103110110000000, 0.483826140000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.256590180000000, 0.164390970000000, 0.234755300000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.896889890000000, 0.417734480000000, 0.483826140000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.479155410000000, 0.896889890000000, 0.983826140000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.835609030000000, 0.092199210000000, 0.234755300000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.095495996666054, 0.055134638858609, 0.000000000000000 ] # a* - [ 0.000000000421211, 0.110269278559639, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167396934958438 ] # c*unit_cell: lattice: - [ 10.471643179999999, -0.000000040000000, 0.000000000000000 ] # a - [ -5.235821550000000, 9.068709030000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.973825030000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.644211330000000, 0.772322800000000, 0.248509010000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.128111470000000, 0.355788670000000, 0.248509010000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.227677200000000, 0.871888530000000, 0.248509010000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.772322800000000, 0.128111470000000, 0.748509010000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.355788670000000, 0.227677200000000, 0.748509010000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.871888530000000, 0.644211330000000, 0.748509010000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723913080000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223913080000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834195620000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334195620000000 ] mass: 28.085500 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457019910000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.743409820000000, 0.835609030000000, 0.734755300000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.164390970000000, 0.907800790000000, 0.734755300000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.103110110000000, 0.582265520000000, 0.983826140000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.582265520000000, 0.479155410000000, 0.483826140000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.417734480000000, 0.520844590000000, 0.983826140000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.957019910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.907800790000000, 0.743409820000000, 0.234755300000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.092199210000000, 0.256590180000000, 0.734755300000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.520844590000000, 0.103110110000000, 0.483826140000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.256590180000000, 0.164390970000000, 0.234755300000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.896889890000000, 0.417734480000000, 0.483826140000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.479155410000000, 0.896889890000000, 0.983826140000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.835609030000000, 0.092199210000000, 0.234755300000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.471643179999999, -0.000000040000000, 0.000000000000000 ] # a - [ -5.235821550000000, 9.068709030000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.947650060000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.644211330000000, 0.772322800000000, 0.124254505000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.644211330000000, 0.772322800000000, 0.624254505000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.128111470000000, 0.355788670000000, 0.124254505000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.128111470000000, 0.355788670000000, 0.624254505000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.227677200000000, 0.871888530000000, 0.124254505000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.227677200000000, 0.871888530000000, 0.624254505000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.772322800000000, 0.128111470000000, 0.374254505000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.772322800000000, 0.128111470000000, 0.874254505000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.355788670000000, 0.227677200000000, 0.374254505000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.355788670000000, 0.227677200000000, 0.874254505000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.871888530000000, 0.644211330000000, 0.374254505000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.871888530000000, 0.644211330000000, 0.874254505000000 ] mass: 144.242000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361956540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861956540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111956540000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611956540000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417097810000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.917097810000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167097810000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667097810000000 ] mass: 28.085500 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.228509955000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.728509955000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.743409820000000, 0.835609030000000, 0.367377650000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.743409820000000, 0.835609030000000, 0.867377650000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.164390970000000, 0.907800790000000, 0.367377650000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.164390970000000, 0.907800790000000, 0.867377650000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.103110110000000, 0.582265520000000, 0.491913070000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.103110110000000, 0.582265520000000, 0.991913070000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.582265520000000, 0.479155410000000, 0.241913070000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.582265520000000, 0.479155410000000, 0.741913070000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.417734480000000, 0.520844590000000, 0.491913070000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.417734480000000, 0.520844590000000, 0.991913070000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.478509955000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.978509955000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.907800790000000, 0.743409820000000, 0.117377650000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.907800790000000, 0.743409820000000, 0.617377650000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.092199210000000, 0.256590180000000, 0.367377650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.092199210000000, 0.256590180000000, 0.867377650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.520844590000000, 0.103110110000000, 0.241913070000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.520844590000000, 0.103110110000000, 0.741913070000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.256590180000000, 0.164390970000000, 0.117377650000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.256590180000000, 0.164390970000000, 0.617377650000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.896889890000000, 0.417734480000000, 0.241913070000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.896889890000000, 0.417734480000000, 0.741913070000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.479155410000000, 0.896889890000000, 0.491913070000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.479155410000000, 0.896889890000000, 0.991913070000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.835609030000000, 0.092199210000000, 0.117377650000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.835609030000000, 0.092199210000000, 0.617377650000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Nd) - [ 4.524000510000000, 0.693576690000000, 0.676056160000000 ] - [ 0.828410050000000, 3.966673180000000, -0.035943130000000 ] - [ 0.180003900000000, -0.127389570000000, 3.730196290000000 ]- # 2 (Nd) - [ 3.446965421929609, -0.206583552241875, -0.369155743314405 ] - [ -0.071750191613376, 5.043708268070390, -0.567510244136130 ] - [ -0.200324553928784, -0.092193165189668, 3.730196290000000 ]- # 3 (Nd) - [ 4.765044602950875, -0.689243177362572, -0.306900416685595 ] - [ -0.554409818637389, 3.725629087049125, 0.603453374136131 ] - [ 0.020320653928784, 0.219582735189668, 3.730196290000000 ]- # 4 (Nd) - [ 4.765044602950875, -0.689243177362572, 0.306900416685595 ] - [ -0.554409818637389, 3.725629087049125, -0.603453374136131 ] - [ -0.020320653928784, -0.219582735189668, 3.730196290000000 ]- # 5 (Nd) - [ 4.524000510000000, 0.693576690000000, -0.676056160000000 ] - [ 0.828410050000000, 3.966673180000000, 0.035943130000000 ] - [ -0.180003900000000, 0.127389570000000, 3.730196290000000 ]- # 6 (Nd) - [ 3.446965421929609, -0.206583552241875, 0.369155743314405 ] - [ -0.071750191613376, 5.043708268070390, 0.567510244136130 ] - [ 0.200324553928784, 0.092193165189668, 3.730196290000000 ]- # 7 (Cu) - [ 0.229561580000000, -0.028289810000000, 0.000000000000000 ] - [ 0.028289800000000, 0.229561580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.275457380000000 ]- # 8 (Cu) - [ 0.229561575636028, -0.028289802499289, 0.000000000000000 ] - [ 0.028289807500711, 0.229561584363972, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.275457380000000 ]- # 9 (Si) - [ 2.480096840000000, 0.251687160000000, 0.000000000000000 ] - [ -0.251687150000000, 2.480096840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.120472210000000 ]- # 10 (Si) - [ 2.480096844631241, 0.251687152493670, 0.000000000000000 ] - [ -0.251687157506330, 2.480096835368759, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.120472210000000 ]- # 11 (Se) - [ -1.831092480000000, -0.093624990000000, 0.000000000000000 ] - [ 0.093624990000000, -1.831092480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.307448480000000 ]- # 12 (Se) - [ -2.075285030000000, 0.783158130000000, -0.051500150000000 ] - [ 0.637206590000000, -2.351762910000000, -0.075402290000000 ] - [ -0.181021560000000, -0.003244920000000, -2.576359840000000 ]- # 13 (Se) - [ -1.667607474833107, -0.401833843169002, 0.091050373646503 ] - [ -0.547785384499135, -2.759440465166892, -0.006899293253261 ] - [ 0.093320963061614, -0.155146809534914, -2.576359840000000 ]- # 14 (Se) - [ -2.546614060000000, 0.146836880000000, -0.162608740000000 ] - [ 0.244469960000000, -2.102722310000000, 0.191782670000000 ] - [ -0.235575310000000, 0.119483140000000, -1.516663480000000 ]- # 15 (Se) - [ -2.044254415501097, 0.045567516349502, 0.084784294082941 ] - [ 0.143200595683285, -2.605081954498903, 0.236714634669638 ] - [ -0.014312220278471, 0.263755772952516, -1.516663480000000 ]- # 16 (Se) - [ -2.044254415501097, 0.045567516349502, -0.084784294082941 ] - [ 0.143200595683285, -2.605081954498903, -0.236714634669638 ] - [ 0.014312220278471, -0.263755772952516, -1.516663480000000 ]- # 17 (Se) - [ -1.831092480112011, -0.093624989997646, 0.000000000000000 ] - [ 0.093624990002355, -1.831092479887989, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.307448480000000 ]- # 18 (Se) - [ -2.897679405037521, -0.162396976391821, 0.039550223646503 ] - [ -0.308348516096769, -1.529368534962478, -0.082301583253261 ] - [ -0.087700596938386, -0.158391729534914, -2.576359840000000 ]- # 19 (Se) - [ -2.897679405037521, -0.162396976391821, -0.039550223646503 ] - [ -0.308348516096769, -1.529368534962478, 0.082301583253261 ] - [ 0.087700596938386, 0.158391729534914, -2.576359840000000 ]- # 20 (Se) - [ -2.383136079585445, -0.338854015693520, -0.247393034082941 ] - [ -0.241220936234426, -2.266200290414556, -0.044931964669638 ] - [ -0.221263089721529, -0.144272632952516, -1.516663480000000 ]- # 21 (Se) - [ -2.075285030000000, 0.783158130000000, 0.051500150000000 ] - [ 0.637206590000000, -2.351762910000000, 0.075402290000000 ] - [ 0.181021560000000, 0.003244920000000, -2.576359840000000 ]- # 22 (Se) - [ -2.546614060000000, 0.146836880000000, 0.162608740000000 ] - [ 0.244469960000000, -2.102722310000000, -0.191782670000000 ] - [ 0.235575310000000, -0.119483140000000, -1.516663480000000 ]- # 23 (Se) - [ -2.383136079585445, -0.338854015693520, 0.247393034082941 ] - [ -0.241220936234426, -2.266200290414556, 0.044931964669638 ] - [ 0.221263089721529, 0.144272632952516, -1.516663480000000 ]- # 24 (Se) - [ -1.667607474833107, -0.401833843169002, -0.091050373646503 ] - [ -0.547785384499135, -2.759440465166892, 0.006899293253261 ] - [ -0.093320963061614, 0.155146809534914, -2.576359840000000 ]dielectric_constant: - [ 9.782901030000000, -0.000019650000000, 0.000000000000000 ] - [ 0.000019640000000, 9.782901020000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.233037500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000381984, 0.0000000000000000 ] forces: - [ -0.0675876500000000, -0.0064137000000000, -0.0113349800000000 ] - [ 0.0021468200000000, 0.0006905800000000, -0.0012512500000000 ] - [ 0.0015651500000000, 0.0021977100000000, -0.0010052200000000 ] - [ 0.0001268300000000, -0.0019718300000000, -0.0018596500000000 ] - [ 0.0077103800000000, 0.0013319800000000, -0.0020215900000000 ] - [ -0.0020769600000000, 0.0006941400000000, -0.0016053300000000 ] - [ 0.0018967800000000, -0.0018704400000000, -0.0020787500000000 ] - [ 0.0005791600000000, -0.0025378200000000, -0.0019612700000000 ] - [ -0.0030176300000000, -0.0017036600000000, -0.0009622200000000 ] - [ -0.0030252100000000, 0.0003471800000000, -0.0016206700000000 ] - [ 0.0012892800000000, 0.0021088100000000, 0.0030476400000000 ] - [ 0.0020339900000000, 0.0017874500000000, -0.0074325600000000 ] - [ 0.0001529000000000, 0.0002186100000000, 0.0004147300000000 ] - 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