# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b0d9d304-6432-4576-a997-6d0c3134e586/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 Tb2CsAg3Se5 / Cmcm (63) / materials id 542164](https://mdr.nims.go.jp/datasets/5054c47c-cc06-4ff7-9043-24cbd49739b0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ag # 9 coordinates: [ 0.413694921463955, 0.586305078536045, 0.462403991207630 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.586305078536045, 0.413694921463955, 0.537596008792370 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.586305078536045, 0.413694921463955, 0.962403991207630 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.413694921463955, 0.586305078536045, 0.037596008792370 ] mass: 107.868200 - symbol: Se # 13 coordinates: [ 0.435088892436671, 0.564911107563329, 0.882497850808817 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.564911107563329, 0.435088892436671, 0.117502149191182 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.564911107563329, 0.435088892436671, 0.382497850808818 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.435088892436671, 0.564911107563329, 0.617502149191183 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.746012119472927, 0.253987880527073, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.253987880527073, 0.746012119472927, 0.250000000000000 ] mass: 78.960000 - 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symbol: Se # 29 coordinates: [ 0.000000000000000, 0.253987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.246012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.318926667464337, 0.928329919897222 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.181073332535663, 0.071670080102778 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.181073332535663, 0.428329919897222 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.318926667464337, 0.571670080102778 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.564911107563329, 0.882497850808817 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 36 coordinates: [ 0.500000000000000, 0.935088892436671, 0.117502149191182 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 37 coordinates: [ 0.500000000000000, 0.935088892436671, 0.382497850808818 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 38 coordinates: [ 0.000000000000000, 0.564911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.753987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.746012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.818926667464336, 0.928329919897222 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.681073332535664, 0.071670080102778 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.681073332535664, 0.428329919897222 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.818926667464336, 0.571670080102778 ] mass: 78.960000 reduced_to: 34supercell: lattice: - [ 12.752692560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.190736510000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.193764410000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.438322997347430, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.438322997347430, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.438322997347430, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.061677002652570, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.061677002652570, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.061677002652570, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.938322997347430, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.938322997347430, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.938322997347430, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.561677002652570, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.561677002652570, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.561677002652570, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.166666666666667, 0.309002485377873, 0.405411055549657 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.500000000000000, 0.309002485377873, 0.405411055549657 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.833333333333333, 0.309002485377873, 0.405411055549657 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.000000000000000, 0.190997514622127, 0.594588944450343 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.333333333333333, 0.190997514622127, 0.594588944450343 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 18 coordinates: [ 0.666666666666667, 0.190997514622127, 0.594588944450343 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 19 coordinates: [ 0.000000000000000, 0.190997514622127, 0.905411055549657 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.333333333333333, 0.190997514622127, 0.905411055549657 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 21 coordinates: [ 0.666666666666667, 0.190997514622127, 0.905411055549657 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 22 coordinates: [ 0.166666666666667, 0.309002485377873, 0.094588944450343 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.500000000000000, 0.309002485377873, 0.094588944450343 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 24 coordinates: [ 0.833333333333333, 0.309002485377873, 0.094588944450343 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 25 coordinates: [ 0.000000000000000, 0.809002485377873, 0.405411055549657 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 26 coordinates: [ 0.333333333333333, 0.809002485377873, 0.405411055549657 ] mass: 158.925350 reduced_to: 13 - 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symbol: Tb # 36 coordinates: [ 0.666666666666667, 0.809002485377873, 0.094588944450343 ] mass: 158.925350 reduced_to: 22 - symbol: Ag # 37 coordinates: [ 0.166666666666667, 0.157324100128410, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.500000000000000, 0.157324100128410, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.833333333333333, 0.157324100128410, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.000000000000000, 0.342675899871590, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 41 coordinates: [ 0.333333333333333, 0.342675899871590, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 42 coordinates: [ 0.666666666666667, 0.342675899871590, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 43 coordinates: [ 0.166666666666667, 0.086305078536045, 0.462403991207630 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 44 coordinates: [ 0.500000000000000, 0.086305078536045, 0.462403991207630 ] mass: 107.868200 reduced_to: 43 - 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symbol: Se # 81 coordinates: [ 0.666666666666667, 0.435088892436671, 0.382497850808818 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.064911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.064911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.064911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.253987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.253987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.253987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.246012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.246012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.246012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.318926667464337, 0.928329919897222 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.318926667464337, 0.928329919897222 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.318926667464337, 0.928329919897222 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.181073332535663, 0.071670080102778 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.181073332535663, 0.071670080102778 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.181073332535663, 0.071670080102778 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.181073332535663, 0.428329919897222 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.181073332535663, 0.428329919897222 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.181073332535663, 0.428329919897222 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.166666666666667, 0.318926667464337, 0.571670080102778 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 101 coordinates: [ 0.500000000000000, 0.318926667464337, 0.571670080102778 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 102 coordinates: [ 0.833333333333333, 0.318926667464337, 0.571670080102778 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.564911107563329, 0.882497850808817 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.564911107563329, 0.882497850808817 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.564911107563329, 0.882497850808817 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.935088892436671, 0.117502149191182 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.935088892436671, 0.117502149191182 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.935088892436671, 0.117502149191182 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 109 coordinates: [ 0.166666666666667, 0.935088892436671, 0.382497850808818 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.935088892436671, 0.382497850808818 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 111 coordinates: [ 0.833333333333333, 0.935088892436671, 0.382497850808818 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.564911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.564911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.564911107563329, 0.617502149191183 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 115 coordinates: [ 0.166666666666667, 0.753987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 116 coordinates: [ 0.500000000000000, 0.753987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 117 coordinates: [ 0.833333333333333, 0.753987880527073, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.746012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.746012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.746012119472927, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.818926667464336, 0.928329919897222 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.818926667464336, 0.928329919897222 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.818926667464336, 0.928329919897222 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 124 coordinates: [ 0.166666666666667, 0.681073332535664, 0.071670080102778 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 125 coordinates: [ 0.500000000000000, 0.681073332535664, 0.071670080102778 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 126 coordinates: [ 0.833333333333333, 0.681073332535664, 0.071670080102778 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.681073332535664, 0.428329919897222 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.681073332535664, 0.428329919897222 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 129 coordinates: [ 0.833333333333333, 0.681073332535664, 0.428329919897222 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 130 coordinates: [ 0.000000000000000, 0.818926667464336, 0.571670080102778 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 131 coordinates: [ 0.333333333333333, 0.818926667464336, 0.571670080102778 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 132 coordinates: [ 0.666666666666667, 0.818926667464336, 0.571670080102778 ] mass: 78.960000 reduced_to: 100nac: born_effective_charge: - # 1 (Cs) - [ 1.131140640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.693918158181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.645823967272727 ] - # 2 (Cs) - [ 1.131140640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.693918158181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.645823967272727 ] - # 3 (Tb) - [ 4.817349820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.944551618181818, -0.933338620000000 ] - [ 0.000000000000000, -0.083813920000000, 4.130571407272728 ] - # 4 (Tb) - [ 4.817349820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.944551618181818, -0.933338620000000 ] - [ 0.000000000000000, -0.083813920000000, 4.130571407272728 ] - # 5 (Tb) - [ 4.817349820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.944551618181818, 0.933338620000000 ] - [ 0.000000000000000, 0.083813920000000, 4.130571407272728 ] - # 6 (Tb) - [ 4.817349820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.944551618181818, 0.933338620000000 ] - [ 0.000000000000000, 0.083813920000000, 4.130571407272728 ] - # 7 (Ag) - [ 0.881226360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.606426768181819, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118744767272727 ] - # 8 (Ag) - [ 0.881226360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.606426768181819, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118744767272727 ] - # 9 (Ag) - [ 1.164555950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.352184228181819, 0.268178440000000 ] - [ 0.000000000000000, 0.175898210000000, 1.086394577272727 ] - # 10 (Ag) - [ 1.164555950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.352184228181819, 0.268178440000000 ] - [ 0.000000000000000, 0.175898210000000, 1.086394577272727 ] - # 11 (Ag) - [ 1.164555950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.352184228181819, -0.268178440000000 ] - [ 0.000000000000000, -0.175898210000000, 1.086394577272727 ] - # 12 (Ag) - [ 1.164555950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.352184228181819, -0.268178440000000 ] - [ 0.000000000000000, -0.175898210000000, 1.086394577272727 ] - # 13 (Se) - [ -2.621015400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.420720861818181, -0.054141870000000 ] - [ 0.000000000000000, 0.297916170000000, -2.278464682727272 ] - # 14 (Se) - [ -2.621015400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.420720861818181, -0.054141870000000 ] - [ 0.000000000000000, 0.297916170000000, -2.278464682727272 ] - # 15 (Se) - [ -2.621015400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.420720861818181, 0.054141870000000 ] - [ 0.000000000000000, -0.297916170000000, -2.278464682727272 ] - # 16 (Se) - [ -2.621015400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.420720861818181, 0.054141870000000 ] - [ 0.000000000000000, -0.297916170000000, -2.278464682727272 ] - # 17 (Se) - [ -1.796709360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.690493511818181, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.181134052727272 ] - # 18 (Se) - [ -1.796709360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.690493511818181, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.181134052727272 ] - # 19 (Se) - [ -3.468719190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.180940691818181, -0.305729820000000 ] - [ 0.000000000000000, -0.580786610000000, -2.230218642727273 ] - # 20 (Se) - [ -3.468719190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.180940691818181, -0.305729820000000 ] - [ 0.000000000000000, -0.580786610000000, -2.230218642727273 ] - # 21 (Se) - [ -3.468719190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.180940691818181, 0.305729820000000 ] - [ 0.000000000000000, 0.580786610000000, -2.230218642727273 ] - # 22 (Se) - [ -3.468719190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.180940691818181, 0.305729820000000 ] - [ 0.000000000000000, 0.580786610000000, -2.230218642727273 ] dielectric_constant: - [ 10.022562110000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.145146620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.596818780000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 4.25089752 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 3 pair_distance: 4.25089752 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 4 pair_distance: 10.54323586 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 5 pair_distance: 10.54323586 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 6 pair_distance: 12.13672451 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 7 pair_distance: 7.88715103 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 8 pair_distance: 7.88715103 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 9 pair_distance: 9.91702631 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 10 pair_distance: 8.79873020 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 11 pair_distance: 9.77178504 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 12 pair_distance: 9.77178504 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 13 pair_distance: 6.24196995 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 14 pair_distance: 7.55197448 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 15 pair_distance: 7.55197448 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 16 pair_distance: 5.07672416 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 17 pair_distance: 5.07672416 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 18 pair_distance: 7.86850606 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 25 pair_distance: 8.44556309 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 26 pair_distance: 8.44556309 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 27 pair_distance: 10.36666752 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 28 pair_distance: 4.67683261 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 29 pair_distance: 6.32003900 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 30 pair_distance: 6.32003900 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 37 pair_distance: 4.26858021 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 38 pair_distance: 6.02419345 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - [ -0.0059572726509631, 0.0000000000000000, -0.0080318679372912 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 39 pair_distance: 6.02419345 displacements: - [ 0.0059572726509631, 0.0000000000000000, 0.0080318679372912 ] - 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