# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65319528-7af5-4d9f-9c6e-7af875eaf4f6/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 Ho3SiCuSe7 / P6_3 (173) / materials id 571468](https://mdr.nims.go.jp/datasets/b701339c-1776-4ae4-afeb-fad68d9e1cea) ## 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: - [ 10.149677369999999, -0.000000050000000, 0.000000000000000 ] # a - [ -5.074838640000000, 8.789878460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.880053960000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.776153830000000, 0.644303600000000, 0.773249920000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.644303600000000, 0.868149780000000, 0.273249920000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.131850220000000, 0.776153830000000, 0.273249920000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.868149780000000, 0.223846170000000, 0.773249920000000 ] mass: 164.930320 - symbol: Ho # 5 coordinates: [ 0.355696400000000, 0.131850220000000, 0.773249920000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.223846170000000, 0.355696400000000, 0.273249920000000 ] mass: 164.930320 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813204240000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313204240000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.185282640000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.685282640000000 ] mass: 28.085500 - symbol: Se # 11 coordinates: [ 0.421984670000000, 0.902956120000000, 0.527986590000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.480971430000000, 0.578015330000000, 0.527986590000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.097043880000000, 0.519028570000000, 0.527986590000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.900837200000000, 0.163878200000000, 0.297160540000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568521920000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.902956120000000, 0.480971430000000, 0.027986590000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.836121800000000, 0.736959000000000, 0.297160540000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.578015330000000, 0.097043880000000, 0.027986590000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.099162800000000, 0.836121800000000, 0.797160540000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.519028570000000, 0.421984670000000, 0.027986590000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.263041000000000, 0.099162800000000, 0.297160540000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.068521920000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.163878200000000, 0.263041000000000, 0.797160540000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.736959000000000, 0.900837200000000, 0.797160540000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.098525299513454, 0.056883607579308, 0.000000000000000 ] # a* - [ 0.000000000560447, 0.113767216167421, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170066466532902 ] # c*unit_cell: lattice: - [ 10.149677369999999, -0.000000050000000, 0.000000000000000 ] # a - [ -5.074838640000000, 8.789878460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.880053960000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.776153830000000, 0.644303600000000, 0.773249920000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.644303600000000, 0.868149780000000, 0.273249920000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.131850220000000, 0.776153830000000, 0.273249920000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.868149780000000, 0.223846170000000, 0.773249920000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.355696400000000, 0.131850220000000, 0.773249920000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.223846170000000, 0.355696400000000, 0.273249920000000 ] mass: 164.930320 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813204240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313204240000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.185282640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.685282640000000 ] mass: 28.085500 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.421984670000000, 0.902956120000000, 0.527986590000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.480971430000000, 0.578015330000000, 0.527986590000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.097043880000000, 0.519028570000000, 0.527986590000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.900837200000000, 0.163878200000000, 0.297160540000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568521920000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.902956120000000, 0.480971430000000, 0.027986590000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.836121800000000, 0.736959000000000, 0.297160540000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.578015330000000, 0.097043880000000, 0.027986590000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.099162800000000, 0.836121800000000, 0.797160540000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.519028570000000, 0.421984670000000, 0.027986590000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.263041000000000, 0.099162800000000, 0.297160540000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.068521920000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.163878200000000, 0.263041000000000, 0.797160540000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.736959000000000, 0.900837200000000, 0.797160540000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.149677369999999, -0.000000050000000, 0.000000000000000 ] # a - [ -5.074838640000000, 8.789878460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.760107919999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.776153830000000, 0.644303600000000, 0.386624960000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.776153830000000, 0.644303600000000, 0.886624960000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.644303600000000, 0.868149780000000, 0.136624960000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.644303600000000, 0.868149780000000, 0.636624960000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 5 coordinates: [ 0.131850220000000, 0.776153830000000, 0.136624960000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.131850220000000, 0.776153830000000, 0.636624960000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.868149780000000, 0.223846170000000, 0.386624960000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 8 coordinates: [ 0.868149780000000, 0.223846170000000, 0.886624960000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 9 coordinates: [ 0.355696400000000, 0.131850220000000, 0.386624960000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.355696400000000, 0.131850220000000, 0.886624960000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.223846170000000, 0.355696400000000, 0.136624960000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 12 coordinates: [ 0.223846170000000, 0.355696400000000, 0.636624960000000 ] mass: 164.930320 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406602120000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906602120000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156602120000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656602120000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092641320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592641320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.342641320000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842641320000000 ] mass: 28.085500 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.421984670000000, 0.902956120000000, 0.263993295000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.421984670000000, 0.902956120000000, 0.763993295000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.480971430000000, 0.578015330000000, 0.263993295000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.480971430000000, 0.578015330000000, 0.763993295000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.097043880000000, 0.519028570000000, 0.263993295000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.097043880000000, 0.519028570000000, 0.763993295000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.900837200000000, 0.163878200000000, 0.148580270000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.900837200000000, 0.163878200000000, 0.648580270000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.284260960000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.784260960000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.902956120000000, 0.480971430000000, 0.013993295000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.902956120000000, 0.480971430000000, 0.513993295000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.836121800000000, 0.736959000000000, 0.148580270000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.836121800000000, 0.736959000000000, 0.648580270000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.578015330000000, 0.097043880000000, 0.013993295000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.578015330000000, 0.097043880000000, 0.513993295000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.099162800000000, 0.836121800000000, 0.398580270000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.099162800000000, 0.836121800000000, 0.898580270000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.519028570000000, 0.421984670000000, 0.013993295000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.519028570000000, 0.421984670000000, 0.513993295000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.263041000000000, 0.099162800000000, 0.148580270000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.263041000000000, 0.099162800000000, 0.648580270000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034260960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534260960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.163878200000000, 0.263041000000000, 0.398580270000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.163878200000000, 0.263041000000000, 0.898580270000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.736959000000000, 0.900837200000000, 0.398580270000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.736959000000000, 0.900837200000000, 0.898580270000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Ho) - [ 3.429434420000000, 0.162297280000000, 0.358908960000000 ] - [ 0.001968200000000, 4.846162800000000, -0.538098070000000 ] - [ 0.229199230000000, -0.070772480000000, 3.739417060000001 ]- # 2 (Ho) - [ 4.563109744405973, 0.652559553373330, -0.286552117882474 ] - [ 0.492230473786953, 3.712487475594028, -0.579873312185815 ] - [ 0.053308849339568, -0.233878595547241, 3.739417060000001 ]- # 3 (Ho) - [ 4.420851665640505, -0.574363212957505, 0.645461077882474 ] - [ -0.734692294620625, 3.854745554359495, 0.041775242185815 ] - [ 0.175890380660432, 0.163106115547241, 3.739417060000001 ]- # 4 (Ho) - [ 4.420851665640505, -0.574363212957505, -0.645461077882474 ] - [ -0.734692294620625, 3.854745554359495, -0.041775242185815 ] - [ -0.175890380660432, -0.163106115547241, 3.739417060000001 ]- # 5 (Ho) - [ 4.563109744405973, 0.652559553373330, 0.286552117882474 ] - [ 0.492230473786953, 3.712487475594028, 0.579873312185815 ] - [ -0.053308849339568, 0.233878595547241, 3.739417060000001 ]- # 6 (Ho) - [ 3.429434420000000, 0.162297280000000, -0.358908960000000 ] - [ 0.001968200000000, 4.846162800000000, 0.538098070000000 ] - [ -0.229199230000000, 0.070772480000000, 3.739417060000001 ]- # 7 (Cu) - [ 0.296238720000000, 0.039635850000000, 0.000000000000000 ] - [ -0.039635850000000, 0.296238720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.315577890000000 ]- # 8 (Cu) - [ 0.296238720041310, 0.039635849954985, 0.000000000000000 ] - [ -0.039635850045015, 0.296238719958690, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.315577890000000 ]- # 9 (Si) - [ 2.507873570000000, -0.193671240000000, 0.000000000000000 ] - [ 0.193671240000000, 2.507873570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.005074810000000 ]- # 10 (Si) - [ 2.507873569798150, -0.193671239780042, 0.000000000000000 ] - [ 0.193671240219958, 2.507873570201850, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.005074810000001 ]- # 11 (Se) - [ -2.279465840000000, 0.257328290000000, 0.175471390000000 ] - [ 0.237303850000000, -2.195280400000000, -0.134134160000000 ] - [ 0.217125860000000, -0.241267900000000, -1.550817390000000 ]- # 12 (Se) - [ -2.430508759388761, -0.150099179524354, -0.203899284945004 ] - [ -0.170123620173862, -2.044237480611239, -0.084895601486932 ] - [ -0.317507060735579, -0.067402560455571, -1.550817390000000 ]- # 13 (Se) - [ -2.002144760605435, -0.077192449832783, 0.028427894945004 ] - [ -0.097216890521189, -2.472601479394565, 0.219029761486932 ] - [ 0.100381200735579, 0.308670460455571, -1.550817390000000 ]- # 14 (Se) - [ -2.035833260000000, -0.752951360000000, 0.102387040000000 ] - [ -0.600613160000000, -2.373456840000000, -0.133855800000000 ] - [ 0.208722610000000, -0.032138400000000, -2.554438470000000 ]- # 15 (Se) - [ -1.891453630000000, 0.112012400000000, 0.000000000000000 ] - [ -0.112012400000000, -1.891453630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.223136310000000 ]- # 16 (Se) - [ -2.002144760605435, -0.077192449832783, -0.028427894945004 ] - [ -0.097216890521189, -2.472601479394565, -0.219029761486932 ] - [ -0.100381200735579, -0.308670460455571, -1.550817390000000 ]- # 17 (Se) - [ -2.875161575070031, 0.116026730571068, 0.064729003126047 ] - [ 0.268364932405299, -1.534128524929969, 0.155597677712920 ] - [ -0.076528634103902, 0.196828282452540, -2.554438470000000 ]- # 18 (Se) - [ -2.279465840000000, 0.257328290000000, -0.175471390000000 ] - [ 0.237303850000000, -2.195280400000000, 0.134134160000000 ] - [ -0.217125860000000, 0.241267900000000, -1.550817390000000 ]- # 19 (Se) - [ -2.035833260000000, -0.752951360000000, -0.102387040000000 ] - [ -0.600613160000000, -2.373456840000000, 0.133855800000000 ] - [ -0.208722610000000, 0.032138400000000, -2.554438470000000 ]- # 20 (Se) - [ -2.430508759388761, -0.150099179524354, 0.203899284945004 ] - [ -0.170123620173862, -2.044237480611239, 0.084895601486932 ] - [ 0.317507060735579, 0.067402560455571, -1.550817390000000 ]- # 21 (Se) - [ -1.702940314974130, 0.408417327765747, -0.167116043126048 ] - [ 0.560755529654908, -2.706349785025870, -0.021741877712920 ] - [ -0.132193975896098, -0.164689882452540, -2.554438470000000 ]- # 22 (Se) - [ -1.891453629883257, 0.112012399872785, 0.000000000000000 ] - [ -0.112012400127215, -1.891453630116743, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.223136310000000 ]- # 23 (Se) - [ -2.875161575070031, 0.116026730571068, -0.064729003126047 ] - [ 0.268364932405299, -1.534128524929969, -0.155597677712920 ] - [ 0.076528634103902, -0.196828282452540, -2.554438470000000 ]- # 24 (Se) - [ -1.702940314974130, 0.408417327765747, 0.167116043126048 ] - [ 0.560755529654908, -2.706349785025870, 0.021741877712920 ] - [ 0.132193975896098, 0.164689882452540, -2.554438470000000 ]dielectric_constant: - [ 10.070076320000000, -0.000003060000000, 0.000000000000000 ] - [ 0.000003050000000, 10.070076320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.595097140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000492626, 0.0000000000000000 ] forces: - [ -0.0597194400000000, 0.0005941000000000, 0.0019391700000000 ] - [ 0.0018173800000000, 0.0023727500000000, 0.0025201700000000 ] - [ 0.0015922600000000, -0.0009844000000000, 0.0062888000000000 ] - [ 0.0034024500000000, -0.0002166700000000, -0.0014350300000000 ] - [ -0.0002819700000000, 0.0023543500000000, -0.0014049900000000 ] - [ -0.0006448900000000, 0.0022765100000000, 0.0073209600000000 ] - [ 0.0033699500000000, -0.0068075700000000, 0.0015469100000000 ] - [ 0.0018345900000000, -0.0017844400000000, 0.0030597900000000 ] - [ -0.0009101200000000, 0.0043265500000000, 0.0039343300000000 ] - [ -0.0029031300000000, -0.0009559100000000, 0.0025533100000000 ] - [ -0.0000737200000000, 0.0000833400000000, 0.0039133200000000 ] - [ -0.0000602100000000, -0.0022268500000000, 0.0027366600000000 ] - [ -0.0026401600000000, 0.0018069500000000, -0.0008356100000000 ] - 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