# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7a04f9e2-d966-47e7-9205-99445a70efca/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 CsHg5Cl11 / C2/m (12) / materials id 568628](https://mdr.nims.go.jp/datasets/9e5916f0-1903-47eb-b926-e44c308f8bca) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.736654090021156, -7.118613389999999, 0.000000000000000 ] # a - [ 5.736654090021156, 7.118613389999999, 0.000000000000000 ] # b - [ -3.179205642483853, 0.000000000000000, 5.914303365716322 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Hg # 2 coordinates: [ 0.648696766304188, 0.978042842278098, 0.321775406045615 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.351303233695812, 0.021957157721902, 0.678224593954385 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.021957157721902, 0.351303233695812, 0.678224593954385 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.978042842278098, 0.648696766304188, 0.321775406045615 ] mass: 200.590000 - symbol: Cl # 7 coordinates: [ 0.422663834137433, 0.172361093477383, 0.059647645250713 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.297456689319009, 0.859359709462979, 0.305422069227362 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.859359709462979, 0.297456689319009, 0.305422069227362 ] mass: 35.453000 - 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symbol: Cl # 106 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 109 coordinates: [ 0.460795900304503, 0.219048489928015, 0.347288965386319 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 110 coordinates: [ 0.960795900304503, 0.219048489928015, 0.347288965386319 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 111 coordinates: [ 0.460795900304503, 0.219048489928015, 0.847288965386319 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 112 coordinates: [ 0.960795900304503, 0.219048489928015, 0.847288965386319 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 113 coordinates: [ 0.398756231903704, 0.625151370330025, 0.029823822625356 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 114 coordinates: [ 0.898756231903704, 0.625151370330025, 0.029823822625356 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 115 coordinates: [ 0.398756231903704, 0.625151370330025, 0.529823822625357 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 116 coordinates: [ 0.898756231903704, 0.625151370330025, 0.529823822625357 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 117 coordinates: [ 0.425576566673873, 0.500000000000000, 0.307201956664223 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 118 coordinates: [ 0.925576566673872, 0.500000000000000, 0.307201956664223 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 119 coordinates: [ 0.425576566673873, 0.500000000000000, 0.807201956664223 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 120 coordinates: [ 0.925576566673872, 0.500000000000000, 0.807201956664223 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 121 coordinates: [ 0.074423433326127, 0.500000000000000, 0.192798043335777 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 122 coordinates: [ 0.574423433326128, 0.500000000000000, 0.192798043335777 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 123 coordinates: [ 0.074423433326127, 0.500000000000000, 0.692798043335777 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 124 coordinates: [ 0.574423433326128, 0.500000000000000, 0.692798043335777 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 125 coordinates: [ 0.101243768096296, 0.374848629669976, 0.470176177374644 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 126 coordinates: [ 0.601243768096296, 0.374848629669976, 0.470176177374644 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 127 coordinates: [ 0.101243768096296, 0.374848629669976, 0.970176177374644 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 128 coordinates: [ 0.601243768096296, 0.374848629669976, 0.970176177374644 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 129 coordinates: [ 0.460795900304503, 0.780951510071985, 0.347288965386319 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 130 coordinates: [ 0.960795900304503, 0.780951510071985, 0.347288965386319 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 131 coordinates: [ 0.460795900304503, 0.780951510071985, 0.847288965386319 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 132 coordinates: [ 0.960795900304503, 0.780951510071985, 0.847288965386319 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 133 coordinates: [ 0.101243768096296, 0.625151370330025, 0.470176177374644 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 134 coordinates: [ 0.601243768096296, 0.625151370330025, 0.470176177374644 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 135 coordinates: [ 0.101243768096296, 0.625151370330025, 0.970176177374644 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 136 coordinates: [ 0.601243768096296, 0.625151370330025, 0.970176177374644 ] mass: 35.453000 reduced_to: 89nac: born_effective_charge: - # 1 (Cs) - [ 1.327792959411764, -0.000000000000000, -0.135074020000000 ] - [ 0.000000000000000, 1.236542070000000, 0.000000000000000 ] - [ -0.297541560588235, -0.000000000000000, 1.513856878823530 ] - # 2 (Hg) - [ 1.920124339411765, -0.181304470000000, 0.164060230000000 ] - [ -0.282595440000000, 1.961283340000000, 0.040988360000000 ] - [ 0.198589659411765, 0.171048950000000, 2.178458728823529 ] - # 3 (Hg) - [ 2.267917989411765, -0.000000000000000, 0.468040130000000 ] - [ 0.000000000000000, 1.571849200000000, 0.000000000000000 ] - [ 0.703939599411765, -0.000000000000000, 2.051690948823529 ] - # 4 (Hg) - [ 1.920124339411765, -0.181304470000000, 0.164060230000000 ] - [ -0.282595440000000, 1.961283340000000, 0.040988360000000 ] - [ 0.198589659411765, 0.171048950000000, 2.178458728823529 ] - # 5 (Hg) - [ 1.920124339411765, 0.181304470000000, 0.164060230000000 ] - [ 0.282595440000000, 1.961283340000000, -0.040988360000000 ] - [ 0.198589659411765, -0.171048950000000, 2.178458728823529 ] - # 6 (Hg) - [ 1.920124339411765, 0.181304470000000, 0.164060230000000 ] - [ 0.282595440000000, 1.961283340000000, -0.040988360000000 ] - [ 0.198589659411765, -0.171048950000000, 2.178458728823529 ] - # 7 (Cl) - [ -0.878911190588236, -0.186556530000000, -0.072078530000000 ] - [ -0.201311860000000, -0.863823180000000, 0.072489220000000 ] - [ -0.047803280588235, -0.032910770000000, -1.142098591176471 ] - # 8 (Cl) - [ -1.146601930588236, 0.390784370000000, 0.036283030000000 ] - [ 0.398802580000000, -0.823994930000000, -0.253868350000000 ] - [ -0.015096720588235, -0.155705670000000, -1.060946011176471 ] - # 9 (Cl) - [ -1.146601930588236, -0.390784370000000, 0.036283030000000 ] - [ -0.398802580000000, -0.823994930000000, 0.253868350000000 ] - [ -0.015096720588235, 0.155705670000000, -1.060946011176471 ] - # 10 (Cl) - [ -1.402702060588235, -0.000000000000000, -0.318604430000000 ] - [ 0.000000000000000, -2.106834070000000, 0.000000000000000 ] - [ -0.272198290588235, -0.000000000000000, -1.192972251176471 ] - # 11 (Cl) - [ -1.146601930588236, 0.390784370000000, 0.036283030000000 ] - [ 0.398802580000000, -0.823994930000000, -0.253868350000000 ] - [ -0.015096720588235, -0.155705670000000, -1.060946011176471 ] - # 12 (Cl) - [ -0.878911190588236, 0.186556530000000, -0.072078530000000 ] - [ 0.201311860000000, -0.863823180000000, -0.072489220000000 ] - [ -0.047803280588235, 0.032910770000000, -1.142098591176471 ] - # 13 (Cl) - [ -0.885726880588236, -0.000000000000000, -0.263710300000000 ] - [ 0.000000000000000, -0.897709060000000, 0.000000000000000 ] - [ -0.338479190588235, -0.000000000000000, -1.137116041176471 ] - # 14 (Cl) - [ -0.885726880588236, -0.000000000000000, -0.263710300000000 ] - [ 0.000000000000000, -0.897709060000000, 0.000000000000000 ] - [ -0.338479190588235, -0.000000000000000, -1.137116041176471 ] - # 15 (Cl) - [ -0.878911190588236, 0.186556530000000, -0.072078530000000 ] - [ 0.201311860000000, -0.863823180000000, -0.072489220000000 ] - [ -0.047803280588235, 0.032910770000000, -1.142098591176471 ] - # 16 (Cl) - [ -1.146601930588236, -0.390784370000000, 0.036283030000000 ] - [ -0.398802580000000, -0.823994930000000, 0.253868350000000 ] - [ -0.015096720588235, 0.155705670000000, -1.060946011176471 ] - # 17 (Cl) - [ -0.878911190588236, -0.186556530000000, -0.072078530000000 ] - [ -0.201311860000000, -0.863823180000000, 0.072489220000000 ] - [ -0.047803280588235, -0.032910770000000, -1.142098591176471 ] dielectric_constant: - [ 3.463185730000000, 0.000000000000000, 0.188232770000000 ] - [ 0.000000000000000, 3.402804050000000, 0.000000000000000 ] - 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[ -0.0084973142155567, -0.0052721581086020, 0.0000000000000000 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 7 pair_distance: 9.60178022 displacements: - [ 0.0084973142155567, 0.0052721581086020, 0.0000000000000000 ] - [ -0.0084973142155567, -0.0052721581086020, 0.0000000000000000 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 8 pair_distance: 9.60178022 displacements: - [ 0.0084973142155567, 0.0052721581086020, 0.0000000000000000 ] - [ -0.0084973142155567, -0.0052721581086020, 0.0000000000000000 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 9 pair_distance: 8.84073943 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 14 pair_distance: 5.73665409 displacements: - [ 0.0084973142155567, 0.0052721581086020, 0.0000000000000000 ] - [ -0.0084973142155567, -0.0052721581086020, 0.0000000000000000 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 15 pair_distance: 6.44356476 displacements: - [ 0.0084973142155567, 0.0052721581086020, 0.0000000000000000 ] - [ -0.0084973142155567, -0.0052721581086020, 0.0000000000000000 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 16 pair_distance: 6.44356476 displacements: - [ 0.0084973142155567, 0.0052721581086020, 0.0000000000000000 ] - [ -0.0084973142155567, -0.0052721581086020, 0.0000000000000000 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 17 pair_distance: 4.64615740 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 18 pair_distance: 9.63967784 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 19 pair_distance: 4.37388160 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 20 pair_distance: 8.84073943 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 29 pair_distance: 5.74727891 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 30 pair_distance: 10.27814097 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 31 pair_distance: 8.48311024 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 32 pair_distance: 8.46286678 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 ] - [ -0.0047347403138953, 0.0000000000000000, 0.0088080777789467 ] - [ 0.0047347403138953, 0.0000000000000000, -0.0088080777789467 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 33 pair_distance: 7.11861339 displacements: - [ 0.0084973142155567, 0.0052721581086020, 0.0000000000000000 ] - 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