# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/914903a7-075d-4404-aac4-620fbafa0f26/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 Nb3TeCl7 / P-3m1 (164) / materials id 28938](https://mdr.nims.go.jp/datasets/f1171505-83e9-4a36-b298-f0faf416fbf7) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.863618590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.431809290000000, 5.944068060000000, 0.000000000000000 ] # b - 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symbol: Nb # 20 coordinates: [ 0.473899570000000, 0.947799160000000, 0.755576940000000 ] mass: 92.906380 - symbol: Te # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591942740000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.408057260000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.145695741522840, 0.084117475477143, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168234951199398, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076814925820975 ] # c*unit_cell: lattice: - [ 6.863618590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.431809290000000, 5.944068060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.018303270000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.668030380000000, 0.834015190000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.165984810000000, 0.834015190000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 2 - 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symbol: Cl # 12 coordinates: [ 0.167847000000000, 0.832153000000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.167847000000000, 0.335694030000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.832153000000000, 0.664305970000000, 0.123570710000000 ] mass: 35.453000 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.052200840000000, 0.526100430000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 15 - symbol: Nb # 16 coordinates: [ 0.473899570000000, 0.526100430000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 16 - symbol: Nb # 17 coordinates: [ 0.947799160000000, 0.473899570000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.526100430000000, 0.473899570000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 18 - symbol: Nb # 19 coordinates: [ 0.526100430000000, 0.052200840000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 20 coordinates: [ 0.473899570000000, 0.947799160000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591942740000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.408057260000000 ] mass: 127.600000 reduced_to: 22supercell: lattice: - [ 13.727237179999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.863618580000000, 11.888136120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.018303270000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.334015190000000, 0.417007595000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.834015190000000, 0.417007595000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.334015190000000, 0.917007595000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.834015190000000, 0.917007595000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.082992405000000, 0.417007595000000, 0.342427320000000 ] mass: 35.453000 reduced_to: 5 - 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symbol: Cl # 42 coordinates: [ 0.832152985000000, 0.416076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.332152985000000, 0.916076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.832152985000000, 0.916076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.083923500000000, 0.416076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.583923500000000, 0.416076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.083923500000000, 0.916076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.583923500000000, 0.916076500000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.083923500000000, 0.167847015000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.583923500000000, 0.167847015000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.083923500000000, 0.667847015000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.583923500000000, 0.667847015000000, 0.876429290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.416076500000000, 0.332152985000000, 0.123570710000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.916076500000000, 0.332152985000000, 0.123570710000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.416076500000000, 0.832152985000000, 0.123570710000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.916076500000000, 0.832152985000000, 0.123570710000000 ] mass: 35.453000 reduced_to: 53 - symbol: Nb # 57 coordinates: [ 0.026100420000000, 0.263050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 58 coordinates: [ 0.526100420000000, 0.263050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 59 coordinates: [ 0.026100420000000, 0.763050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 60 coordinates: [ 0.526100420000000, 0.763050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 61 coordinates: [ 0.236949785000000, 0.263050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 61 - symbol: Nb # 62 coordinates: [ 0.736949785000000, 0.263050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 61 - symbol: Nb # 63 coordinates: [ 0.236949785000000, 0.763050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 61 - symbol: Nb # 64 coordinates: [ 0.736949785000000, 0.763050215000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 61 - symbol: Nb # 65 coordinates: [ 0.473899580000000, 0.236949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.973899580000000, 0.236949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.473899580000000, 0.736949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.973899580000000, 0.736949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.263050215000000, 0.236949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.763050215000000, 0.236949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.263050215000000, 0.736949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.763050215000000, 0.736949785000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 73 coordinates: [ 0.263050215000000, 0.026100420000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.763050215000000, 0.026100420000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.263050215000000, 0.526100420000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 76 coordinates: [ 0.763050215000000, 0.526100420000000, 0.244423060000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 77 coordinates: [ 0.236949785000000, 0.473899580000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 78 coordinates: [ 0.736949785000000, 0.473899580000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 79 coordinates: [ 0.236949785000000, 0.973899580000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 80 coordinates: [ 0.736949785000000, 0.973899580000000, 0.755576940000000 ] mass: 92.906380 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.591942740000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.591942740000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.591942740000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.591942740000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.408057260000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.408057260000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.408057260000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.408057260000000 ] mass: 127.600000 reduced_to: 85born_effective_charge:- # 1 (Cl) - [ -0.967746240000000, 0.909243140000000, 0.131774440000000 ] - [ 0.909243140000000, -2.017649780000000, 0.076080010000000 ] - [ -0.058533080000000, -0.033794090000000, -0.384991810000000 ]- # 2 (Cl) - [ -0.967746237543269, -0.909243138328560, -0.131774441467001 ] - [ -0.909243138834652, -2.017649782456731, 0.076080007680771 ] - [ 0.058533080399210, -0.033794089210075, -0.384991810000000 ]- # 3 (Cl) - [ -2.542601552456731, -0.000000002616600, 0.000000001467001 ] - [ -0.000000000220188, -0.442794467543269, -0.152160017680771 ] - [ -0.000000000399210, 0.067588179210075, -0.384991810000000 ]- # 4 (Cl) - [ -2.542601552456731, -0.000000002616600, 0.000000001467001 ] - [ -0.000000000220188, -0.442794467543269, -0.152160017680771 ] - [ -0.000000000399210, 0.067588179210075, -0.384991810000000 ]- # 5 (Cl) - [ -0.967746237543269, -0.909243138328560, -0.131774441467001 ] - [ -0.909243138834652, -2.017649782456731, 0.076080007680771 ] - [ 0.058533080399210, -0.033794089210075, -0.384991810000000 ]- # 6 (Cl) - [ -0.967746240000000, 0.909243140000000, 0.131774440000000 ] - [ 0.909243140000000, -2.017649780000000, 0.076080010000000 ] - [ -0.058533080000000, -0.033794090000000, -0.384991810000000 ]- # 7 (Cl) - [ -0.488882100000000, 0.055356870000000, -0.279576800000000 ] - [ 0.055356870000000, -0.552802710000000, -0.161413740000000 ] - [ -0.363524980000000, -0.209881250000000, -0.655592530000000 ]- # 8 (Cl) - [ -0.488882101806007, -0.055356871027293, 0.279576799544070 ] - [ -0.055356871058105, -0.552802708193993, -0.161413741260039 ] - [ 0.363524984038505, -0.209881242393528, -0.655592530000000 ]- # 9 (Cl) - [ -1.468510100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.468510100000000, 0.000000000000000 ] - 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