# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ea723c09-cde7-413e-af92-d87ea700b83e/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 [First-principles lattice thermal conductivity calculation for Tb6Cs2Te7N2 / C2/m (12) / materials id 655613](https://mdr.nims.go.jp/datasets/ae419911-cdc2-4e70-82b4-2bb6105d1bb2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.897912680010924, -2.086803424999998, 0.000000000000000 ] # a - [ 11.897912680010924, 2.086803424999998, 0.000000000000000 ] # b - [ -2.635491289766844, 0.000000000000000, 10.957321311838012 ] # c points: - symbol: Tb # 1 coordinates: [ 0.835515466033857, 0.835515466033857, 0.609411569633565 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.164484533966143, 0.164484533966143, 0.390588430366435 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.409342711140328, 0.409342711140328, 0.862960633982026 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.590657288859672, 0.590657288859672, 0.137039366017974 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.215153520041586, 0.215153520041586, 0.129093451124276 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.784846479958414, 0.784846479958414, 0.870906548875723 ] mass: 158.925350 - symbol: Cs # 7 coordinates: [ 0.934825289744647, 0.934825289744647, 0.300848007947408 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.065174710255353, 0.065174710255353, 0.699151992052592 ] mass: 132.905452 - symbol: Te # 9 coordinates: [ 0.336392275420400, 0.336392275420400, 0.059780493261212 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.663607724579600, 0.663607724579600, 0.940219506738789 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.241275142889636, 0.241275142889636, 0.661987419924302 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.425013839769748, 0.425013839769748, 0.593945248165868 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.574986160230252, 0.574986160230252, 0.406054751834132 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.758724857110364, 0.758724857110364, 0.338012580075698 ] mass: 127.600000 - symbol: N # 16 coordinates: [ 0.863396792278054, 0.863396792278054, 0.806122122793926 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.136603207721946, 0.136603207721946, 0.193877877206074 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.042024177975354, -0.239600910181562, 0.010107794766774 ] # a* - [ 0.042024177975354, 0.239600910181562, 0.010107794766774 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091263181168159 ] # c*unit_cell: lattice: - [ 23.795825360021848, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.173606849999997, 0.000000000000000 ] # b - [ -2.635491289766844, 0.000000000000000, 10.957321311838012 ] # c points: - symbol: Tb # 1 coordinates: [ 0.835515466033857, 0.000000000000000, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.664484533966143, 0.500000000000000, 0.390588430366435 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.909342711140328, 0.500000000000000, 0.862960633982026 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.590657288859672, 0.000000000000000, 0.137039366017974 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.715153520041586, 0.500000000000000, 0.129093451124276 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.784846479958414, 0.000000000000000, 0.870906548875723 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.335515466033857, 0.500000000000000, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.164484533966143, 0.000000000000000, 0.390588430366435 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.409342711140328, 0.000000000000000, 0.862960633982026 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.090657288859672, 0.500000000000000, 0.137039366017974 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.215153520041586, 0.000000000000000, 0.129093451124276 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.284846479958414, 0.500000000000000, 0.870906548875723 ] mass: 158.925350 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.934825289744647, 0.000000000000000, 0.300848007947408 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.565174710255353, 0.500000000000000, 0.699151992052592 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.434825289744647, 0.500000000000000, 0.300848007947408 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.065174710255353, 0.000000000000000, 0.699151992052592 ] mass: 132.905452 reduced_to: 14 - symbol: Te # 17 coordinates: [ 0.836392275420400, 0.500000000000000, 0.059780493261212 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.663607724579600, 0.000000000000000, 0.940219506738789 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.741275142889636, 0.500000000000000, 0.661987419924302 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.925013839769748, 0.500000000000000, 0.593945248165868 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.574986160230252, 0.000000000000000, 0.406054751834132 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.758724857110364, 0.000000000000000, 0.338012580075698 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.336392275420400, 0.000000000000000, 0.059780493261212 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.163607724579600, 0.500000000000000, 0.940219506738789 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 27 coordinates: [ 0.241275142889636, 0.000000000000000, 0.661987419924302 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 28 coordinates: [ 0.425013839769748, 0.000000000000000, 0.593945248165868 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 29 coordinates: [ 0.074986160230252, 0.500000000000000, 0.406054751834132 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 30 coordinates: [ 0.258724857110364, 0.500000000000000, 0.338012580075698 ] mass: 127.600000 reduced_to: 23 - symbol: N # 31 coordinates: [ 0.863396792278054, 0.000000000000000, 0.806122122793926 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.636603207721946, 0.500000000000000, 0.193877877206074 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.363396792278054, 0.500000000000000, 0.806122122793926 ] mass: 14.006700 reduced_to: 31 - symbol: N # 34 coordinates: [ 0.136603207721946, 0.000000000000000, 0.193877877206074 ] mass: 14.006700 reduced_to: 32supercell: lattice: - [ 23.795825360021848, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.520820549999991, 0.000000000000000 ] # b - [ -2.635491289766844, 0.000000000000000, 10.957321311838012 ] # c points: - symbol: Tb # 1 coordinates: [ 0.835515466033857, 0.000000000000000, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.835515466033857, 0.333333333333333, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.835515466033857, 0.666666666666667, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.664484533966143, 0.166666666666667, 0.390588430366435 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.664484533966143, 0.500000000000000, 0.390588430366435 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 6 coordinates: [ 0.664484533966143, 0.833333333333333, 0.390588430366435 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 7 coordinates: [ 0.909342711140328, 0.166666666666667, 0.862960633982026 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.909342711140328, 0.500000000000000, 0.862960633982026 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.909342711140328, 0.833333333333333, 0.862960633982026 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.590657288859672, 0.000000000000000, 0.137039366017974 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.590657288859672, 0.333333333333333, 0.137039366017974 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 12 coordinates: [ 0.590657288859672, 0.666666666666667, 0.137039366017974 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 13 coordinates: [ 0.715153520041586, 0.166666666666667, 0.129093451124276 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.715153520041586, 0.500000000000000, 0.129093451124276 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.715153520041586, 0.833333333333333, 0.129093451124276 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.784846479958414, 0.000000000000000, 0.870906548875723 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.784846479958414, 0.333333333333333, 0.870906548875723 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 18 coordinates: [ 0.784846479958414, 0.666666666666667, 0.870906548875723 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 19 coordinates: [ 0.335515466033857, 0.166666666666667, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 20 coordinates: [ 0.335515466033857, 0.500000000000000, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 21 coordinates: [ 0.335515466033857, 0.833333333333333, 0.609411569633565 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 22 coordinates: [ 0.164484533966143, 0.000000000000000, 0.390588430366435 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 23 coordinates: [ 0.164484533966143, 0.333333333333333, 0.390588430366435 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 24 coordinates: [ 0.164484533966143, 0.666666666666667, 0.390588430366435 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 25 coordinates: [ 0.409342711140328, 0.000000000000000, 0.862960633982026 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 26 coordinates: [ 0.409342711140328, 0.333333333333333, 0.862960633982026 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 27 coordinates: [ 0.409342711140328, 0.666666666666667, 0.862960633982026 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 28 coordinates: [ 0.090657288859672, 0.166666666666667, 0.137039366017974 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 29 coordinates: [ 0.090657288859672, 0.500000000000000, 0.137039366017974 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 30 coordinates: [ 0.090657288859672, 0.833333333333333, 0.137039366017974 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 31 coordinates: [ 0.215153520041586, 0.000000000000000, 0.129093451124276 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 32 coordinates: [ 0.215153520041586, 0.333333333333333, 0.129093451124276 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 33 coordinates: [ 0.215153520041586, 0.666666666666667, 0.129093451124276 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 34 coordinates: [ 0.284846479958414, 0.166666666666667, 0.870906548875723 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 35 coordinates: [ 0.284846479958414, 0.500000000000000, 0.870906548875723 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 36 coordinates: [ 0.284846479958414, 0.833333333333333, 0.870906548875723 ] mass: 158.925350 reduced_to: 16 - symbol: Cs # 37 coordinates: [ 0.934825289744647, 0.000000000000000, 0.300848007947408 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.934825289744647, 0.333333333333333, 0.300848007947408 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.934825289744647, 0.666666666666667, 0.300848007947408 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.565174710255353, 0.166666666666667, 0.699151992052592 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.565174710255353, 0.500000000000000, 0.699151992052592 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 42 coordinates: [ 0.565174710255353, 0.833333333333333, 0.699151992052592 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 43 coordinates: [ 0.434825289744647, 0.166666666666667, 0.300848007947408 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 44 coordinates: [ 0.434825289744647, 0.500000000000000, 0.300848007947408 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 45 coordinates: [ 0.434825289744647, 0.833333333333333, 0.300848007947408 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.065174710255353, 0.000000000000000, 0.699151992052592 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 47 coordinates: [ 0.065174710255353, 0.333333333333333, 0.699151992052592 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 48 coordinates: [ 0.065174710255353, 0.666666666666667, 0.699151992052592 ] mass: 132.905452 reduced_to: 40 - symbol: Te # 49 coordinates: [ 0.836392275420400, 0.166666666666667, 0.059780493261212 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.836392275420400, 0.500000000000000, 0.059780493261212 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.836392275420400, 0.833333333333333, 0.059780493261212 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.663607724579600, 0.000000000000000, 0.940219506738789 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.663607724579600, 0.333333333333333, 0.940219506738789 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.663607724579600, 0.666666666666667, 0.940219506738789 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.741275142889636, 0.166666666666667, 0.661987419924302 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.741275142889636, 0.500000000000000, 0.661987419924302 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.741275142889636, 0.833333333333333, 0.661987419924302 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 61 coordinates: [ 0.925013839769748, 0.166666666666667, 0.593945248165868 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.925013839769748, 0.500000000000000, 0.593945248165868 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.925013839769748, 0.833333333333333, 0.593945248165868 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.574986160230252, 0.000000000000000, 0.406054751834132 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.574986160230252, 0.333333333333333, 0.406054751834132 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 66 coordinates: [ 0.574986160230252, 0.666666666666667, 0.406054751834132 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 67 coordinates: [ 0.758724857110364, 0.000000000000000, 0.338012580075698 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.758724857110364, 0.333333333333333, 0.338012580075698 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.758724857110364, 0.666666666666667, 0.338012580075698 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.336392275420400, 0.000000000000000, 0.059780493261212 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 71 coordinates: [ 0.336392275420400, 0.333333333333333, 0.059780493261212 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 72 coordinates: [ 0.336392275420400, 0.666666666666667, 0.059780493261212 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 73 coordinates: [ 0.163607724579600, 0.166666666666667, 0.940219506738789 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 74 coordinates: [ 0.163607724579600, 0.500000000000000, 0.940219506738789 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 75 coordinates: [ 0.163607724579600, 0.833333333333333, 0.940219506738789 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 78 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 79 coordinates: [ 0.241275142889636, 0.000000000000000, 0.661987419924302 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 80 coordinates: [ 0.241275142889636, 0.333333333333333, 0.661987419924302 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 81 coordinates: [ 0.241275142889636, 0.666666666666667, 0.661987419924302 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 82 coordinates: [ 0.425013839769748, 0.000000000000000, 0.593945248165868 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 83 coordinates: [ 0.425013839769748, 0.333333333333333, 0.593945248165868 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 84 coordinates: [ 0.425013839769748, 0.666666666666667, 0.593945248165868 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 85 coordinates: [ 0.074986160230252, 0.166666666666667, 0.406054751834132 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 86 coordinates: [ 0.074986160230252, 0.500000000000000, 0.406054751834132 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 87 coordinates: [ 0.074986160230252, 0.833333333333333, 0.406054751834132 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 88 coordinates: [ 0.258724857110364, 0.166666666666667, 0.338012580075698 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 89 coordinates: [ 0.258724857110364, 0.500000000000000, 0.338012580075698 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 90 coordinates: [ 0.258724857110364, 0.833333333333333, 0.338012580075698 ] mass: 127.600000 reduced_to: 67 - symbol: N # 91 coordinates: [ 0.863396792278054, 0.000000000000000, 0.806122122793926 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.863396792278054, 0.333333333333333, 0.806122122793926 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.863396792278054, 0.666666666666667, 0.806122122793926 ] mass: 14.006700 reduced_to: 91 - symbol: N # 94 coordinates: [ 0.636603207721946, 0.166666666666667, 0.193877877206074 ] mass: 14.006700 reduced_to: 94 - symbol: N # 95 coordinates: [ 0.636603207721946, 0.500000000000000, 0.193877877206074 ] mass: 14.006700 reduced_to: 94 - symbol: N # 96 coordinates: [ 0.636603207721946, 0.833333333333333, 0.193877877206074 ] mass: 14.006700 reduced_to: 94 - symbol: N # 97 coordinates: [ 0.363396792278054, 0.166666666666667, 0.806122122793926 ] mass: 14.006700 reduced_to: 91 - symbol: N # 98 coordinates: [ 0.363396792278054, 0.500000000000000, 0.806122122793926 ] mass: 14.006700 reduced_to: 91 - symbol: N # 99 coordinates: [ 0.363396792278054, 0.833333333333333, 0.806122122793926 ] mass: 14.006700 reduced_to: 91 - symbol: N # 100 coordinates: [ 0.136603207721946, 0.000000000000000, 0.193877877206074 ] mass: 14.006700 reduced_to: 94 - symbol: N # 101 coordinates: [ 0.136603207721946, 0.333333333333333, 0.193877877206074 ] mass: 14.006700 reduced_to: 94 - symbol: N # 102 coordinates: [ 0.136603207721946, 0.666666666666667, 0.193877877206074 ] mass: 14.006700 reduced_to: 94nac: born_effective_charge: - # 1 (Tb) - [ 2.478773580588235, 0.000000000000000, 0.204597138823529 ] - [ 0.000000000000000, 5.661120490588235, 0.000000000000000 ] - [ 0.435822331176471, 0.000000000000000, 3.856722749411765 ] - # 2 (Tb) - [ 2.478773580588235, 0.000000000000000, 0.204597138823529 ] - [ 0.000000000000000, 5.661120490588235, 0.000000000000000 ] - [ 0.435822331176471, 0.000000000000000, 3.856722749411765 ] - # 3 (Tb) - [ 3.397656340588236, 0.000000000000000, 0.498489608823529 ] - [ 0.000000000000000, 5.136336730588235, 0.000000000000000 ] - [ 0.637978141176471, 0.000000000000000, 3.095858849411764 ] - # 4 (Tb) - [ 3.397656340588236, 0.000000000000000, 0.498489608823529 ] - [ 0.000000000000000, 5.136336730588235, 0.000000000000000 ] - [ 0.637978141176471, 0.000000000000000, 3.095858849411764 ] - # 5 (Tb) - [ 3.004551420588235, 0.000000000000000, -1.027280081176470 ] - [ 0.000000000000000, 5.836402420588234, 0.000000000000000 ] - [ -1.330352628823529, 0.000000000000000, 3.665225009411765 ] - # 6 (Tb) - [ 3.004551420588235, 0.000000000000000, -1.027280081176470 ] - [ 0.000000000000000, 5.836402420588234, 0.000000000000000 ] - [ -1.330352628823529, 0.000000000000000, 3.665225009411765 ] - # 7 (Cs) - [ 1.753971410588235, 0.000000000000000, -0.023653331176471 ] - [ 0.000000000000000, 1.273837450588235, 0.000000000000000 ] - 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[ -0.278055168823529, 0.000000000000000, -2.952222650588235 ] - # 13 (Te) - [ -2.277696239411765, 0.000000000000000, 0.251378728823529 ] - [ 0.000000000000000, -3.354755429411766, 0.000000000000000 ] - [ 0.198434661176471, 0.000000000000000, -1.940727750588236 ] - # 14 (Te) - [ -2.277696239411765, 0.000000000000000, 0.251378728823529 ] - [ 0.000000000000000, -3.354755429411766, 0.000000000000000 ] - [ 0.198434661176471, 0.000000000000000, -1.940727750588236 ] - # 15 (Te) - [ -1.580713749411764, 0.000000000000000, -0.020044731176471 ] - [ 0.000000000000000, -5.526120509411765, 0.000000000000000 ] - [ -0.278055168823529, 0.000000000000000, -2.952222650588235 ] - # 16 (N) - [ -3.477428079411764, 0.000000000000000, 0.211244438823529 ] - [ 0.000000000000000, -3.998983679411765, 0.000000000000000 ] - [ 0.191952641176471, 0.000000000000000, -4.056220440588235 ] - # 17 (N) - [ -3.477428079411764, 0.000000000000000, 0.211244438823529 ] - [ 0.000000000000000, -3.998983679411765, 0.000000000000000 ] - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0023385402102621, 0.0000000000000000, 0.0097227171965962 ] - [ 0.0023385402102621, 0.0000000000000000, -0.0097227171965962 ] displacement_ids: [ 22693, 22694, 22695, 22696, 22697, 22698 ]displacement_pair_info: number_of_singles: 54 number_of_pairs: 22644 duplicated_supercell_ids: # 0 means perfect supercell - [ 2639, 75 ] - [ 2979, 76 ] - [ 3319, 77 ] - [ 3931, 78 ] - [ 4543, 79 ] - [ 4883, 80 ] - [ 2640, 415 ] - [ 2980, 416 ] - [ 3320, 417 ] - [ 3932, 418 ] - [ 4544, 419 ] - [ 4884, 420 ] - [ 2641, 771 ] - [ 2981, 772 ] - [ 3321, 773 ] - [ 3933, 774 ] - [ 4545, 775 ] - [ 4885, 776 ] - [ 2642, 1383 ] - [ 2982, 1384 ] - [ 3322, 1385 ] - [ 3934, 1386 ] - [ 4546, 1387 ] - [ 4886, 1388 ] - [ 2643, 1979 ] - [ 2983, 1980 ] - [ 3323, 1981 ] - [ 3935, 1982 ] - [ 4547, 1983 ] - [ 4887, 1984 ] - [ 2644, 2319 ] - [ 2984, 2320 ] - [ 3324, 2321 ] - [ 3936, 2322 ] - [ 4548, 2323 ] - [ 4888, 2324 ] - [ 5223, 95 ] - [ 5563, 96 ] - [ 5903, 97 ] - [ 6515, 98 ] - [ 7127, 99 ] - [ 7467, 100 ] - [ 5224, 435 ] - [ 5564, 436 ] - [ 5904, 437 ] - [ 6516, 438 ] - [ 7128, 439 ] - [ 7468, 440 ] - [ 5225, 807 ] - [ 5565, 808 ] - [ 5905, 809 ] - [ 6517, 810 ] - [ 7129, 811 ] - [ 7469, 812 ] - [ 5226, 1419 ] - [ 5566, 1420 ] - [ 5906, 1421 ] - [ 6518, 1422 ] - [ 7130, 1423 ] - [ 7470, 1424 ] - [ 5227, 1999 ] - [ 5567, 2000 ] - [ 5907, 2001 ] - [ 6519, 2002 ] - [ 7131, 2003 ] - [ 7471, 2004 ] - [ 5228, 2339 ] - [ 5568, 2340 ] - [ 5908, 2341 ] - [ 6520, 2342 ] - [ 7132, 2343 ] - [ 7472, 2344 ] - [ 8489, 953 ] - [ 9101, 954 ] - [ 8490, 1565 ] - [ 9102, 1566 ] - [ 9713, 2081 ] - [ 10053, 2082 ] - [ 9714, 2421 ] - [ 10054, 2422 ] - [ 10391, 215 ] - [ 10731, 216 ] - [ 11071, 217 ] - [ 11683, 218 ] - [ 12295, 219 ] - [ 12635, 220 ] - [ 10392, 555 ] - [ 10732, 556 ] - [ 11072, 557 ] - [ 11684, 558 ] - [ 12296, 559 ] - [ 12636, 560 ] - [ 10393, 1023 ] - [ 10733, 1024 ] - [ 11073, 1025 ] - [ 11685, 1026 ] - [ 12297, 1027 ] - [ 12637, 1028 ] - [ 10394, 1635 ] - [ 10734, 1636 ] - [ 11074, 1637 ] - [ 11686, 1638 ] - [ 12298, 1639 ] - [ 12638, 1640 ] - [ 10395, 2119 ] - [ 10735, 2120 ] - [ 11075, 2121 ] - [ 11687, 2122 ] - [ 12299, 2123 ] - [ 12639, 2124 ] - [ 10396, 2459 ] - [ 10736, 2460 ] - [ 11076, 2461 ] - [ 11688, 2462 ] - [ 12300, 2463 ] - [ 12640, 2464 ] - [ 13657, 1061 ] - [ 13963, 1062 ] - [ 13658, 1673 ] - [ 13964, 1674 ] - [ 14269, 2141 ] - [ 14609, 2142 ] - [ 14270, 2481 ] - [ 14610, 2482 ] - [ 14947, 245 ] - [ 15287, 246 ] - [ 15627, 247 ] - [ 16239, 248 ] - [ 16851, 249 ] - [ 17191, 250 ] - [ 14948, 585 ] - [ 15288, 586 ] - [ 15628, 587 ] - [ 16240, 588 ] - [ 16852, 589 ] - [ 17192, 590 ] - [ 14949, 1077 ] - [ 15289, 1078 ] - [ 15629, 1079 ] - [ 16241, 1080 ] - [ 16853, 1081 ] - [ 17193, 1082 ] - [ 14950, 1689 ] - [ 15290, 1690 ] - [ 15630, 1691 ] - [ 16242, 1692 ] - [ 16854, 1693 ] - [ 17194, 1694 ] - [ 14951, 2149 ] - [ 15291, 2150 ] - [ 15631, 2151 ] - [ 16243, 2152 ] - [ 16855, 2153 ] - [ 17195, 2154 ] - [ 14952, 2489 ] - [ 15292, 2490 ] - [ 15632, 2491 ] - [ 16244, 2492 ] - [ 16856, 2493 ] - [ 17196, 2494 ] - [ 17531, 255 ] - [ 17871, 256 ] - [ 18211, 257 ] - [ 18823, 258 ] - [ 19435, 259 ] - [ 19775, 260 ] - [ 17532, 595 ] - [ 17872, 596 ] - [ 18212, 597 ] - [ 18824, 598 ] - [ 19436, 599 ] - [ 19776, 600 ] - [ 17533, 1095 ] - [ 17873, 1096 ] - [ 18213, 1097 ] - [ 18825, 1098 ] - [ 19437, 1099 ] - [ 19777, 1100 ] - [ 17534, 1707 ] - [ 17874, 1708 ] - [ 18214, 1709 ] - [ 18826, 1710 ] - [ 19438, 1711 ] - [ 19778, 1712 ] - [ 17535, 2159 ] - [ 17875, 2160 ] - [ 18215, 2161 ] - [ 18827, 2162 ] - [ 19439, 2163 ] - [ 19779, 2164 ] - [ 17536, 2499 ] - [ 17876, 2500 ] - [ 18216, 2501 ] - [ 18828, 2502 ] - [ 19440, 2503 ] - [ 19780, 2504 ] - [ 20797, 1277 ] - [ 21409, 1278 ] - [ 20798, 1889 ] - [ 21410, 1890 ] - [ 22021, 2261 ] - [ 22361, 2262 ] - [ 22022, 2601 ] - [ 22362, 2602 ] - [ 5941, 3393 ] - [ 6553, 3394 ] - [ 5942, 4005 ] - [ 6554, 4006 ] - [ 7149, 4585 ] - [ 7489, 4586 ] - [ 7150, 4925 ] - [ 7490, 4926 ] - [ 7827, 2759 ] - [ 8167, 2760 ] - [ 8523, 2761 ] - [ 9135, 2762 ] - [ 9731, 2763 ] - [ 10071, 2764 ] - [ 7828, 3099 ] - [ 8168, 3100 ] - [ 8524, 3101 ] - [ 9136, 3102 ] - [ 9732, 3103 ] - [ 10072, 3104 ] - [ 7829, 3535 ] - [ 8169, 3536 ] - [ 8525, 3537 ] - [ 9137, 3538 ] - [ 9733, 3539 ] - [ 10073, 3540 ] - [ 7830, 4147 ] - [ 8170, 4148 ] - [ 8526, 4149 ] - [ 9138, 4150 ] - [ 9734, 4151 ] - [ 10074, 4152 ] - [ 7831, 4663 ] - [ 8171, 4664 ] - [ 8527, 4665 ] - [ 9139, 4666 ] - [ 9735, 4667 ] - [ 10075, 4668 ] - [ 7832, 5003 ] - [ 8172, 5004 ] - [ 8528, 5005 ] - [ 9140, 5006 ] - [ 9736, 5007 ] - [ 10076, 5008 ] - [ 11109, 3609 ] - [ 11721, 3610 ] - [ 11110, 4221 ] - [ 11722, 4222 ] - [ 12317, 4705 ] - [ 12657, 4706 ] - [ 12318, 5045 ] - [ 12658, 5046 ] - [ 12995, 2819 ] - [ 13335, 2820 ] - [ 13691, 2821 ] - [ 13997, 2822 ] - [ 14287, 2823 ] - [ 14627, 2824 ] - [ 12996, 3159 ] - [ 13336, 3160 ] - [ 13692, 3161 ] - [ 13998, 3162 ] - [ 14288, 3163 ] - [ 14628, 3164 ] - [ 12997, 3643 ] - [ 13337, 3644 ] - [ 13693, 3645 ] - [ 13999, 3646 ] - [ 14289, 3647 ] - [ 14629, 3648 ] - [ 12998, 4255 ] - [ 13338, 4256 ] - [ 13694, 4257 ] - [ 14000, 4258 ] - [ 14290, 4259 ] - [ 14630, 4260 ] - [ 12999, 4723 ] - [ 13339, 4724 ] - [ 13695, 4725 ] - [ 14001, 4726 ] - [ 14291, 4727 ] - [ 14631, 4728 ] - [ 13000, 5063 ] - [ 13340, 5064 ] - [ 13696, 5065 ] - [ 14002, 5066 ] - [ 14292, 5067 ] - [ 14632, 5068 ] - [ 15665, 3663 ] - [ 16277, 3664 ] - [ 15666, 4275 ] - [ 16278, 4276 ] - [ 16873, 4735 ] - [ 17213, 4736 ] - [ 16874, 5075 ] - [ 17214, 5076 ] - [ 18249, 3681 ] - [ 18861, 3682 ] - [ 18250, 4293 ] - [ 18862, 4294 ] - [ 19457, 4745 ] - [ 19797, 4746 ] - [ 19458, 5085 ] - [ 19798, 5086 ] - [ 20135, 2939 ] - [ 20475, 2940 ] - [ 20831, 2941 ] - [ 21443, 2942 ] - [ 22039, 2943 ] - [ 22379, 2944 ] - [ 20136, 3279 ] - [ 20476, 3280 ] - [ 20832, 3281 ] - [ 21444, 3282 ] - [ 22040, 3283 ] - [ 22380, 3284 ] - [ 20137, 3859 ] - [ 20477, 3860 ] - [ 20833, 3861 ] - [ 21445, 3862 ] - [ 22041, 3863 ] - [ 22381, 3864 ] - [ 20138, 4471 ] - [ 20478, 4472 ] - [ 20834, 4473 ] - [ 21446, 4474 ] - [ 22042, 4475 ] - [ 22382, 4476 ] - [ 20139, 4843 ] - [ 20479, 4844 ] - [ 20835, 4845 ] - [ 21447, 4846 ] - [ 22043, 4847 ] - [ 22383, 4848 ] - [ 20140, 5183 ] - [ 20480, 5184 ] - [ 20836, 5185 ] - [ 21448, 5186 ] - [ 22044, 5187 ] - [ 22384, 5188 ] - [ 7847, 5343 ] - [ 8187, 5344 ] - [ 8559, 5345 ] - [ 9171, 5346 ] - [ 9751, 5347 ] - [ 10091, 5348 ] - [ 7848, 5683 ] - [ 8188, 5684 ] - [ 8560, 5685 ] - [ 9172, 5686 ] - [ 9752, 5687 ] - [ 10092, 5688 ] - [ 7849, 6119 ] - [ 8189, 6120 ] - [ 8561, 6121 ] - [ 9173, 6122 ] - [ 9753, 6123 ] - [ 10093, 6124 ] - [ 7850, 6731 ] - [ 8190, 6732 ] - [ 8562, 6733 ] - [ 9174, 6734 ] - [ 9754, 6735 ] - [ 10094, 6736 ] - [ 7851, 7247 ] - [ 8191, 7248 ] - [ 8563, 7249 ] - [ 9175, 7250 ] - [ 9755, 7251 ] - [ 10095, 7252 ] - [ 7852, 7587 ] - [ 8192, 7588 ] - [ 8564, 7589 ] - [ 9176, 7590 ] - [ 9756, 7591 ] - [ 10096, 7592 ] - [ 11145, 6193 ] - [ 11757, 6194 ] - [ 11146, 6805 ] - [ 11758, 6806 ] - [ 12337, 7289 ] - [ 12677, 7290 ] - [ 12338, 7629 ] - [ 12678, 7630 ] - [ 13015, 5403 ] - [ 13355, 5404 ] - [ 13727, 5405 ] - [ 14033, 5406 ] - [ 14307, 5407 ] - [ 14647, 5408 ] - [ 13016, 5743 ] - [ 13356, 5744 ] - [ 13728, 5745 ] - [ 14034, 5746 ] - [ 14308, 5747 ] - [ 14648, 5748 ] - [ 13017, 6227 ] - [ 13357, 6228 ] - [ 13729, 6229 ] - [ 14035, 6230 ] - [ 14309, 6231 ] - [ 14649, 6232 ] - [ 13018, 6839 ] - [ 13358, 6840 ] - [ 13730, 6841 ] - [ 14036, 6842 ] - [ 14310, 6843 ] - [ 14650, 6844 ] - [ 13019, 7307 ] - [ 13359, 7308 ] - [ 13731, 7309 ] - [ 14037, 7310 ] - [ 14311, 7311 ] - [ 14651, 7312 ] - [ 13020, 7647 ] - [ 13360, 7648 ] - [ 13732, 7649 ] - [ 14038, 7650 ] - [ 14312, 7651 ] - [ 14652, 7652 ] - [ 15701, 6247 ] - [ 16313, 6248 ] - [ 15702, 6859 ] - [ 16314, 6860 ] - [ 16893, 7319 ] - [ 17233, 7320 ] - [ 16894, 7659 ] - [ 17234, 7660 ] - [ 18285, 6265 ] - 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