# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ba08dce2-89c8-439a-8705-3173c7fe5fc8/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 HgCl / I4/mmm (139) / materials id 22897](https://mdr.nims.go.jp/datasets/a4002837-d9a2-4059-9131-5b6747ff6e4d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.200791525000001, 2.200791525000001, 5.492633475000000 ] # a - [ 2.200791525000001, -2.200791525000001, 5.492633475000000 ] # b - [ 2.200791525000001, 2.200791525000001, -5.492633475000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.339196348484549, 0.339196348484549, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.660803651515451, 0.660803651515451, 0.000000000000000 ] mass: 35.453000 - symbol: Hg # 3 coordinates: [ 0.116940480499274, 0.116940480499274, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.883059519500726, 0.883059519500726, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.227190987569802, 0.091031014954079 ] # a* - [ 0.227190987569802, 0.000000000000000, 0.091031014954079 ] # b* - [ 0.227190987569802, 0.227190987569802, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.401583050000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.401583050000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.985266950000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.339196348484549 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.160803651515451 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.839196348484549 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660803651515451 ] mass: 35.453000 reduced_to: 2 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.116940480499274 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.383059519500726 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.616940480499274 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.883059519500726 ] mass: 200.590000 reduced_to: 6supercell: lattice: - [ 13.204749150000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.204749150000003, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.970533900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.169598174242274 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.669598174242275 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.080401825757726 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.580401825757725 ] mass: 35.453000 reduced_to: 19 - 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symbol: Hg # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.558470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.558470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.191529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.691529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.308470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.808470240249637 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.441529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.941529759750363 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.941529759750363 ] mass: 200.590000 reduced_to: 91nac: born_effective_charge: - # 1 (Cl) - [ -1.381884550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.381884550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.392481860000002 ] - # 2 (Cl) - [ -1.381884550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.381884550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.392481860000002 ] - # 3 (Hg) - [ 1.381884550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.381884550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.392481860000002 ] - # 4 (Hg) - [ 1.381884550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.381884550000000, 0.000000000000000 ] - 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