# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f4fae2a-b916-4d37-abab-a217b2f1ce41/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 Y3CuGeSe7 / P6_3 (173) / materials id 17916](https://mdr.nims.go.jp/datasets/55810849-9c45-4831-b366-518ebd830d9d) ## 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: - [ 10.203060640000000, -0.000000070000000, 0.000000000000000 ] # a - [ -5.101530270000000, 8.836109759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.960797450000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705965560000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205965560000000 ] mass: 63.546000 - symbol: Ge # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828361430000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328361430000000 ] mass: 72.640000 - symbol: Se # 5 coordinates: [ 0.091269890000000, 0.575475820000000, 0.996103770000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.575475820000000, 0.484205930000000, 0.496103770000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.484205930000000, 0.908730110000000, 0.996103770000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.515794070000000, 0.091269890000000, 0.496103770000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.424524180000000, 0.515794070000000, 0.996103770000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.908730110000000, 0.424524180000000, 0.496103770000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937389880000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437389880000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.737426130000000, 0.837794450000000, 0.720974700000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.899631670000000, 0.737426130000000, 0.220974700000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.837794450000000, 0.100368330000000, 0.220974700000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.162205550000000, 0.899631670000000, 0.720974700000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.100368330000000, 0.262573870000000, 0.720974700000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.262573870000000, 0.162205550000000, 0.220974700000000 ] mass: 78.960000 - symbol: Y # 19 coordinates: [ 0.222343460000000, 0.866936290000000, 0.246015910000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.355407170000000, 0.222343460000000, 0.746015910000000 ] mass: 88.905850 - symbol: Y # 21 coordinates: [ 0.866936290000000, 0.644592830000000, 0.746015910000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.133063710000000, 0.355407170000000, 0.246015910000000 ] mass: 88.905850 - symbol: Y # 23 coordinates: [ 0.644592830000000, 0.777656540000000, 0.246015910000000 ] mass: 88.905850 - symbol: Y # 24 coordinates: [ 0.777656540000000, 0.133063710000000, 0.746015910000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.098009806982880, 0.056585987573792, 0.000000000000000 ] # a* - [ 0.000000000776437, 0.113171976256780, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167762788181974 ] # c*unit_cell: lattice: - [ 10.203060640000000, -0.000000070000000, 0.000000000000000 ] # a - [ -5.101530270000000, 8.836109759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.960797450000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705965560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205965560000000 ] mass: 63.546000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828361430000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328361430000000 ] mass: 72.640000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.091269890000000, 0.575475820000000, 0.996103770000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.575475820000000, 0.484205930000000, 0.496103770000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.484205930000000, 0.908730110000000, 0.996103770000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.515794070000000, 0.091269890000000, 0.496103770000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.424524180000000, 0.515794070000000, 0.996103770000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.908730110000000, 0.424524180000000, 0.496103770000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937389880000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437389880000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.737426130000000, 0.837794450000000, 0.720974700000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.899631670000000, 0.737426130000000, 0.220974700000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.837794450000000, 0.100368330000000, 0.220974700000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.162205550000000, 0.899631670000000, 0.720974700000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.100368330000000, 0.262573870000000, 0.720974700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.262573870000000, 0.162205550000000, 0.220974700000000 ] mass: 78.960000 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.222343460000000, 0.866936290000000, 0.246015910000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.355407170000000, 0.222343460000000, 0.746015910000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.866936290000000, 0.644592830000000, 0.746015910000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.133063710000000, 0.355407170000000, 0.246015910000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.644592830000000, 0.777656540000000, 0.246015910000000 ] mass: 88.905850 reduced_to: 23 - symbol: Y # 24 coordinates: [ 0.777656540000000, 0.133063710000000, 0.746015910000000 ] mass: 88.905850 reduced_to: 24supercell: lattice: - [ 10.203060640000000, -0.000000070000000, 0.000000000000000 ] # a - [ -5.101530270000000, 8.836109759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.921594900000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352982780000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852982780000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.102982780000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602982780000000 ] mass: 63.546000 reduced_to: 3 - symbol: Ge # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414180715000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914180715000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164180715000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664180715000000 ] mass: 72.640000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.091269890000000, 0.575475820000000, 0.498051885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.091269890000000, 0.575475820000000, 0.998051885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.575475820000000, 0.484205930000000, 0.248051885000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.575475820000000, 0.484205930000000, 0.748051885000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.484205930000000, 0.908730110000000, 0.498051885000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.484205930000000, 0.908730110000000, 0.998051885000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.515794070000000, 0.091269890000000, 0.248051885000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.515794070000000, 0.091269890000000, 0.748051885000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.424524180000000, 0.515794070000000, 0.498051885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.424524180000000, 0.515794070000000, 0.998051885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.908730110000000, 0.424524180000000, 0.248051885000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.908730110000000, 0.424524180000000, 0.748051885000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.468694940000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.968694940000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.218694940000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718694940000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.737426130000000, 0.837794450000000, 0.360487350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.737426130000000, 0.837794450000000, 0.860487350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.899631670000000, 0.737426130000000, 0.110487350000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.899631670000000, 0.737426130000000, 0.610487350000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.837794450000000, 0.100368330000000, 0.110487350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.837794450000000, 0.100368330000000, 0.610487350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.162205550000000, 0.899631670000000, 0.360487350000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.162205550000000, 0.899631670000000, 0.860487350000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.100368330000000, 0.262573870000000, 0.360487350000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.100368330000000, 0.262573870000000, 0.860487350000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.262573870000000, 0.162205550000000, 0.110487350000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.262573870000000, 0.162205550000000, 0.610487350000000 ] mass: 78.960000 reduced_to: 35 - symbol: Y # 37 coordinates: [ 0.222343460000000, 0.866936290000000, 0.123007955000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 38 coordinates: [ 0.222343460000000, 0.866936290000000, 0.623007955000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 39 coordinates: [ 0.355407170000000, 0.222343460000000, 0.373007955000000 ] mass: 88.905850 reduced_to: 39 - symbol: Y # 40 coordinates: [ 0.355407170000000, 0.222343460000000, 0.873007955000000 ] mass: 88.905850 reduced_to: 39 - symbol: Y # 41 coordinates: [ 0.866936290000000, 0.644592830000000, 0.373007955000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 42 coordinates: [ 0.866936290000000, 0.644592830000000, 0.873007955000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 43 coordinates: [ 0.133063710000000, 0.355407170000000, 0.123007955000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.133063710000000, 0.355407170000000, 0.623007955000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 45 coordinates: [ 0.644592830000000, 0.777656540000000, 0.123007955000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 46 coordinates: [ 0.644592830000000, 0.777656540000000, 0.623007955000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 47 coordinates: [ 0.777656540000000, 0.133063710000000, 0.373007955000000 ] mass: 88.905850 reduced_to: 47 - symbol: Y # 48 coordinates: [ 0.777656540000000, 0.133063710000000, 0.873007955000000 ] mass: 88.905850 reduced_to: 47born_effective_charge:- # 1 (Cu) - [ 0.322825660000000, -0.038717290000000, 0.000000000000000 ] - [ 0.038717290000000, 0.322825660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.291363640000000 ]- # 2 (Cu) - [ 0.322825660124482, -0.038717290054384, 0.000000000000000 ] - [ 0.038717289945616, 0.322825659875518, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.291363640000000 ]- # 3 (Ge) - [ 2.547358230000000, 0.184038290000000, 0.000000000000000 ] - [ -0.184038290000000, 2.547358230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.010160690000000 ]- # 4 (Ge) - [ 2.547358229408290, 0.184038290258508, 0.000000000000000 ] - [ -0.184038289741491, 2.547358230591711, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.010160690000000 ]- # 5 (Se) - [ -2.373697170000000, 0.051766340000000, -0.455213070000000 ] - [ 0.103202870000000, -2.001477250000000, -0.003146060000000 ] - [ -0.518266780000000, -0.027110560000000, -1.643344610000000 ]- # 6 (Se) - [ -2.027428593585110, 0.096715385378223, -0.230331102412378 ] - [ 0.148151916064138, -2.347745826414890, 0.392653052108661 ] - [ -0.282611824172077, 0.435276918177585, -1.643344610000000 ]- # 7 (Se) - [ -2.161635866322144, -0.225636521554187, 0.224881967587622 ] - [ -0.174199990139769, -2.213538553677856, 0.395799112108660 ] - [ 0.235654955827923, 0.462387478177585, -1.643344610000000 ]- # 8 (Se) - [ -2.161635866322144, -0.225636521554187, -0.224881967587622 ] - [ -0.174199990139769, -2.213538553677856, -0.395799112108660 ] - [ -0.235654955827923, -0.462387478177585, -1.643344610000000 ]- # 9 (Se) - [ -2.027428593585110, 0.096715385378223, 0.230331102412378 ] - [ 0.148151916064138, -2.347745826414890, -0.392653052108661 ] - [ 0.282611824172077, -0.435276918177585, -1.643344610000000 ]- # 10 (Se) - [ -2.373697170000000, 0.051766340000000, 0.455213070000000 ] - [ 0.103202870000000, -2.001477250000000, 0.003146060000000 ] - [ 0.518266780000000, 0.027110560000000, -1.643344610000000 ]- # 11 (Se) - [ -1.907275970000000, -0.115988710000000, 0.000000000000000 ] - [ 0.115988710000000, -1.907275970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.047089260000000 ]- # 12 (Se) - [ -1.907275969627079, -0.115988710162923, 0.000000000000000 ] - [ 0.115988709837077, -1.907275970372921, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.047089260000000 ]- # 13 (Se) - [ -2.061392000000000, 0.746341260000000, -0.112409610000000 ] - [ 0.550830960000000, -2.474725590000000, -0.156410820000000 ] - [ -0.182944570000000, -0.066660110000000, -2.489954390000000 ]- # 14 (Se) - [ -2.933084240339962, -0.047559210317014, 0.079250938650587 ] - [ -0.243069509823875, -1.603033349660038, -0.175554987567947 ] - [ -0.033742936224608, -0.191764700432137, -2.489954390000000 ]- # 15 (Se) - [ -1.809700145012569, -0.405516601632008, -0.191660548650587 ] - [ -0.601026897270791, -2.726417444987431, 0.019144167567947 ] - [ -0.149201633775392, 0.125104590432137, -2.489954390000000 ]- # 16 (Se) - [ -1.809700145012569, -0.405516601632008, 0.191660548650587 ] - [ -0.601026897270791, -2.726417444987431, -0.019144167567947 ] - [ 0.149201633775392, -0.125104590432137, -2.489954390000000 ]- # 17 (Se) - [ -2.933084240339962, -0.047559210317014, -0.079250938650587 ] - [ -0.243069509823875, -1.603033349660038, 0.175554987567947 ] - [ 0.033742936224608, 0.191764700432137, -2.489954390000000 ]- # 18 (Se) - [ -2.061392000000000, 0.746341260000000, 0.112409610000000 ] - [ 0.550830960000000, -2.474725590000000, 0.156410820000000 ] - [ 0.182944570000000, 0.066660110000000, -2.489954390000000 ]- # 19 (Y) - [ 4.538639060000000, -0.664578480000000, -0.267541680000000 ] - [ -0.500949850000000, 3.730714340000000, 0.609602850000000 ] - [ 0.161617820000000, 0.160097160000000, 3.715153980000000 ]- # 20 (Y) - [ 4.437384091337225, 0.559409435264827, -0.661702395458685 ] - [ 0.723038061030075, 3.831969308662775, 0.073103533291986 ] - [ -0.057839297575932, 0.220013718219135, 3.715153980000000 ]- # 21 (Y) - [ 3.428006948957819, -0.140273896357702, 0.394160715458685 ] - [ 0.023354729262433, 4.841346451042181, 0.536499316708014 ] - [ 0.219457117575932, -0.059916558219135, 3.715153980000000 ]- # 22 (Y) - [ 3.428006948957819, -0.140273896357702, -0.394160715458685 ] - [ 0.023354729262433, 4.841346451042181, -0.536499316708014 ] - [ -0.219457117575932, 0.059916558219135, 3.715153980000000 ]- # 23 (Y) - [ 4.437384091337225, 0.559409435264827, 0.661702395458685 ] - [ 0.723038061030075, 3.831969308662775, -0.073103533291986 ] - [ 0.057839297575932, -0.220013718219135, 3.715153980000000 ]- # 24 (Y) - [ 4.538639060000000, -0.664578480000000, 0.267541680000000 ] - [ -0.500949850000000, 3.730714340000000, -0.609602850000000 ] - [ -0.161617820000000, -0.160097160000000, 3.715153980000000 ]dielectric_constant: - [ 10.826781459999999, -0.000167140000000, 0.000000000000000 ] - [ 0.000167150000000, 10.826781470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.710344160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000686069, 0.0000000000000000 ] forces: - [ -0.0849127300000000, 0.0011507700000000, 0.0002654900000000 ] - [ -0.0000103800000000, -0.0000037200000000, 0.0002640300000000 ] - [ 0.0003864800000000, -0.0000391200000000, 0.0002616600000000 ] - [ 0.0003858500000000, 0.0000464200000000, 0.0002648800000000 ] - [ 0.0014825500000000, -0.0005418900000000, 0.0091563800000000 ] - [ -0.0000337400000000, -0.0000240100000000, 0.0091606000000000 ] - [ -0.0003388500000000, 0.0002443100000000, 0.0091598600000000 ] - [ 0.0001225800000000, -0.0000161800000000, 0.0091584700000000 ] - [ -0.0034419200000000, 0.0014117500000000, -0.0003292000000000 ] - [ -0.0031507800000000, 0.0013127600000000, 0.0001494800000000 ] - [ -0.0001650700000000, 0.0033845900000000, 0.0000681900000000 ] - [ -0.0004766800000000, 0.0032793600000000, 0.0000853600000000 ] - 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