# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b9eed30-e423-478a-af3e-f05d369dbfa2/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 Nd3CuSnS7 / P6_3 (173) / materials id 560300](https://mdr.nims.go.jp/datasets/bd81ac88-d123-488c-a429-cb11c62a0ce2) ## 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: - [ 10.062871990000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.031435970000000, 8.714702810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.922862020000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.777762110000000, 0.643458700000000, 0.254269960000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.865696600000000, 0.222237890000000, 0.254269960000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.222237890000000, 0.356541300000000, 0.754269960000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.643458700000000, 0.865696600000000, 0.754269960000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.134303400000000, 0.777762110000000, 0.754269960000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.356541300000000, 0.134303400000000, 0.254269960000000 ] mass: 144.242000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.716959870000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216959870000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.828804440000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328804440000000 ] mass: 118.710000 - symbol: S # 11 coordinates: [ 0.914112800000000, 0.487037920000000, 0.001343370000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.902289980000000, 0.156692930000000, 0.729101360000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.512962080000000, 0.427074890000000, 0.001343370000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.745597030000000, 0.902289980000000, 0.229101360000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.427074890000000, 0.914112800000000, 0.501343370000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.085887200000000, 0.512962080000000, 0.501343370000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932091590000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.432091590000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.254402970000000, 0.097710020000000, 0.729101360000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.097710020000000, 0.843307070000000, 0.229101360000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.487037920000000, 0.572925110000000, 0.501343370000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.156692930000000, 0.254402970000000, 0.229101360000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.572925110000000, 0.085887200000000, 0.001343370000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.843307070000000, 0.745597030000000, 0.729101360000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099375208517879, 0.057374302895259, 0.000000000000000 ] # a* - [ 0.000000000456127, 0.114748606360677, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168837294642903 ] # c*unit_cell: lattice: - [ 10.062871990000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.031435970000000, 8.714702810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.922862020000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.777762110000000, 0.643458700000000, 0.254269960000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.865696600000000, 0.222237890000000, 0.254269960000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.222237890000000, 0.356541300000000, 0.754269960000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.643458700000000, 0.865696600000000, 0.754269960000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.134303400000000, 0.777762110000000, 0.754269960000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.356541300000000, 0.134303400000000, 0.254269960000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.716959870000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216959870000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.828804440000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328804440000000 ] mass: 118.710000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.914112800000000, 0.487037920000000, 0.001343370000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.902289980000000, 0.156692930000000, 0.729101360000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.512962080000000, 0.427074890000000, 0.001343370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.745597030000000, 0.902289980000000, 0.229101360000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.427074890000000, 0.914112800000000, 0.501343370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.085887200000000, 0.512962080000000, 0.501343370000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932091590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.432091590000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.254402970000000, 0.097710020000000, 0.729101360000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.097710020000000, 0.843307070000000, 0.229101360000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.487037920000000, 0.572925110000000, 0.501343370000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.156692930000000, 0.254402970000000, 0.229101360000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.572925110000000, 0.085887200000000, 0.001343370000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.843307070000000, 0.745597030000000, 0.729101360000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.062871990000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.031435970000000, 8.714702810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.845724040000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.777762110000000, 0.643458700000000, 0.127134980000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.777762110000000, 0.643458700000000, 0.627134980000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.865696600000000, 0.222237890000000, 0.127134980000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.865696600000000, 0.222237890000000, 0.627134980000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.222237890000000, 0.356541300000000, 0.377134980000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.222237890000000, 0.356541300000000, 0.877134980000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.643458700000000, 0.865696600000000, 0.377134980000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.643458700000000, 0.865696600000000, 0.877134980000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.134303400000000, 0.777762110000000, 0.377134980000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.134303400000000, 0.777762110000000, 0.877134980000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.356541300000000, 0.134303400000000, 0.127134980000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.356541300000000, 0.134303400000000, 0.627134980000000 ] mass: 144.242000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.358479935000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.858479935000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.108479935000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.608479935000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.414402220000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.914402220000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164402220000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664402220000000 ] mass: 118.710000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.914112800000000, 0.487037920000000, 0.000671685000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.914112800000000, 0.487037920000000, 0.500671685000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.902289980000000, 0.156692930000000, 0.364550680000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.902289980000000, 0.156692930000000, 0.864550680000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.512962080000000, 0.427074890000000, 0.000671685000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.512962080000000, 0.427074890000000, 0.500671685000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.745597030000000, 0.902289980000000, 0.114550680000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.745597030000000, 0.902289980000000, 0.614550680000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.427074890000000, 0.914112800000000, 0.250671685000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.427074890000000, 0.914112800000000, 0.750671685000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.085887200000000, 0.512962080000000, 0.250671685000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.085887200000000, 0.512962080000000, 0.750671685000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.466045795000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.966045795000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.216045795000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.716045795000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.254402970000000, 0.097710020000000, 0.364550680000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.254402970000000, 0.097710020000000, 0.864550680000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.097710020000000, 0.843307070000000, 0.114550680000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.097710020000000, 0.843307070000000, 0.614550680000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.487037920000000, 0.572925110000000, 0.250671685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.487037920000000, 0.572925110000000, 0.750671685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.156692930000000, 0.254402970000000, 0.114550680000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.156692930000000, 0.254402970000000, 0.614550680000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.572925110000000, 0.085887200000000, 0.000671685000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.572925110000000, 0.085887200000000, 0.500671685000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.843307070000000, 0.745597030000000, 0.364550680000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.843307070000000, 0.745597030000000, 0.864550680000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Nd) - [ 3.583704310000000, 0.182230570000000, -0.345413120000000 ] - [ 0.049656930000000, 5.126521860000000, 0.532359490000000 ] - [ -0.175668070000000, -0.057409980000000, 3.632240590000000 ]- # 2 (Nd) - [ 4.640407239556573, -0.659744652948622, 0.633743403231881 ] - [ -0.792318288363467, 4.069818930443427, 0.032956791831309 ] - [ 0.038115533787285, 0.180838001511797, 3.632240590000000 ]- # 3 (Nd) - [ 3.583704310000000, 0.182230570000000, 0.345413120000000 ] - [ 0.049656930000000, 5.126521860000000, -0.532359490000000 ] - [ 0.175668070000000, 0.057409980000000, 3.632240590000000 ]- # 4 (Nd) - [ 4.841227705223430, 0.676374540189618, 0.288330283231881 ] - [ 0.543800901653199, 3.868998464776571, 0.565316281831309 ] - [ -0.137552536212715, 0.123428021511797, 3.632240590000000 ]- # 5 (Nd) - [ 4.640407239556573, -0.659744652948622, -0.633743403231881 ] - [ -0.792318288363467, 4.069818930443427, -0.032956791831309 ] - [ -0.038115533787285, -0.180838001511797, 3.632240590000000 ]- # 6 (Nd) - [ 4.841227705223430, 0.676374540189618, -0.288330283231881 ] - [ 0.543800901653199, 3.868998464776571, -0.565316281831309 ] - [ 0.137552536212715, -0.123428021511797, 3.632240590000000 ]- # 7 (Cu) - [ 0.133725070000000, 0.038106650000000, 0.000000000000000 ] - [ -0.038106650000000, 0.133725070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.361030840000000 ]- # 8 (Cu) - [ 0.133725069892726, 0.038106650039767, 0.000000000000000 ] - [ -0.038106649960233, 0.133725070107274, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.361030840000000 ]- # 9 (Sn) - [ 3.152249130000000, -0.163698950000000, 0.000000000000000 ] - [ 0.163698950000000, 3.152249130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.556399180000000 ]- # 10 (Sn) - [ 3.152249130460827, -0.163698950170830, 0.000000000000000 ] - [ 0.163698949829170, 3.152249129539173, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.556399180000000 ]- # 11 (S) - [ -2.191433150000000, 0.026308700000000, 0.030792170000000 ] - [ -0.036344630000000, -2.721759910000000, 0.314325990000000 ] - [ 0.179290460000000, 0.411060860000000, -1.706405590000000 ]- # 12 (S) - [ -2.141053840000000, -0.730341760000000, -0.108524150000000 ] - [ -0.560427560000000, -2.465232620000000, 0.134702710000000 ] - [ -0.125494400000000, 0.055663870000000, -2.428212420000000 ]- # 13 (S) - [ -2.593523905253489, -0.195802575552216, -0.287610377743442 ] - [ -0.258455905849094, -2.319669154746511, -0.130496193879085 ] - [ -0.445634376958211, -0.050260336382777, -1.706405590000000 ]- # 14 (S) - [ -1.825268414184416, 0.378108760302269, -0.170918044078252 ] - [ 0.548022958042679, -2.781018045815584, -0.026633315827753 ] - [ -0.110953525308393, -0.080849403524383, -2.428212420000000 ]- # 15 (S) - [ -2.584832534850481, 0.263473871577759, -0.256818207743442 ] - [ 0.200820540074370, -2.328360525149519, 0.183829796120915 ] - [ -0.266343916958211, 0.360800523617223, -1.706405590000000 ]- # 16 (S) - [ -2.191433150000000, 0.026308700000000, -0.030792170000000 ] - [ -0.036344630000000, -2.721759910000000, -0.314325990000000 ] - [ -0.179290460000000, -0.411060860000000, -1.706405590000000 ]- # 17 (S) - [ -2.072094180000000, 0.087623160000000, 0.000000000000000 ] - [ -0.087623160000000, -2.072094180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.410297760000000 ]- # 18 (S) - [ -2.072094180246667, 0.087623160091440, 0.000000000000000 ] - [ -0.087623159908560, -2.072094179753333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.410297760000000 ]- # 19 (S) - [ -1.825268414184416, 0.378108760302269, 0.170918044078252 ] - [ 0.548022958042679, -2.781018045815584, 0.026633315827753 ] - [ 0.110953525308393, 0.080849403524383, -2.428212420000000 ]- # 20 (S) - [ -2.141053840000000, -0.730341760000000, 0.108524150000000 ] - [ -0.560427560000000, -2.465232620000000, -0.134702710000000 ] - [ 0.125494400000000, -0.055663870000000, -2.428212420000000 ]- # 21 (S) - [ -2.593523905253489, -0.195802575552216, 0.287610377743442 ] - [ -0.258455905849094, -2.319669154746511, 0.130496193879085 ] - [ 0.445634376958211, 0.050260336382777, -1.706405590000000 ]- # 22 (S) - [ -2.943107435533622, 0.097361702479235, 0.062393894078252 ] - [ 0.267275898495603, -1.663179024466379, 0.161336025827753 ] - [ -0.014540874691607, 0.136513273524383, -2.428212420000000 ]- # 23 (S) - [ -2.584832534850481, 0.263473871577759, 0.256818207743442 ] - [ 0.200820540074370, -2.328360525149519, -0.183829796120915 ] - [ 0.266343916958211, -0.360800523617223, -1.706405590000000 ]- # 24 (S) - [ -2.943107435533622, 0.097361702479235, -0.062393894078252 ] - [ 0.267275898495603, -1.663179024466379, -0.161336025827753 ] - [ 0.014540874691607, -0.136513273524383, -2.428212420000000 ]dielectric_constant: - [ 8.590685730000001, 0.000086530000000, 0.000000000000000 ] - [ -0.000086530000000, 8.590685720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.329116660000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000397501, 0.0000000000000000 ] forces: - [ -0.0688204200000000, -0.0005248600000000, 0.0020955400000000 ] - [ 0.0020753300000000, 0.0009535100000000, -0.0012939200000000 ] - [ 0.0023087900000000, -0.0085977300000000, -0.0002883800000000 ] - [ 0.0003491000000000, -0.0019404500000000, -0.0016987100000000 ] - [ 0.0002071500000000, 0.0015725700000000, -0.0027679500000000 ] - [ 0.0002194500000000, -0.0006004500000000, -0.0012084700000000 ] - [ 0.0012456800000000, -0.0032896800000000, -0.0058980700000000 ] - [ 0.0030564400000000, -0.0024019400000000, 0.0039090700000000 ] - [ 0.0021074100000000, 0.0029628800000000, 0.0038451000000000 ] - [ 0.0018533000000000, 0.0029452300000000, -0.0069949600000000 ] - [ 0.0002006100000000, 0.0073788100000000, -0.0027388900000000 ] - [ -0.0019542200000000, 0.0006072600000000, -0.0012178900000000 ] - [ -0.0001577900000000, 0.0000330500000000, 0.0005446800000000 ] - 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