# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/faaddaee-c706-496b-bfb5-c75eb1b59ab5/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 K3W2Cl9 / P6_3/m (176) / materials id 27506](https://mdr.nims.go.jp/datasets/245845c4-84f3-41e2-845b-4bb0312772e3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: W # 102 coordinates: [ 0.666666666666667, 0.333333333333333, 0.175876095041184 ] mass: 183.840000 reduced_to: 101 - symbol: W # 103 coordinates: [ 0.166666666666666, 0.833333333333333, 0.175876095041184 ] mass: 183.840000 reduced_to: 101 - symbol: W # 104 coordinates: [ 0.666666666666667, 0.833333333333333, 0.175876095041184 ] mass: 183.840000 reduced_to: 101 - symbol: W # 105 coordinates: [ 0.166666666666666, 0.333333333333333, 0.324123904958816 ] mass: 183.840000 reduced_to: 105 - symbol: W # 106 coordinates: [ 0.666666666666667, 0.333333333333333, 0.324123904958816 ] mass: 183.840000 reduced_to: 105 - symbol: W # 107 coordinates: [ 0.166666666666666, 0.833333333333333, 0.324123904958816 ] mass: 183.840000 reduced_to: 105 - symbol: W # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.324123904958816 ] mass: 183.840000 reduced_to: 105 - symbol: W # 109 coordinates: [ 0.333333333333333, 0.166666666666666, 0.824123904958816 ] mass: 183.840000 reduced_to: 109 - symbol: W # 110 coordinates: [ 0.833333333333333, 0.166666666666666, 0.824123904958816 ] mass: 183.840000 reduced_to: 109 - symbol: W # 111 coordinates: [ 0.333333333333333, 0.666666666666667, 0.824123904958816 ] mass: 183.840000 reduced_to: 109 - symbol: W # 112 coordinates: [ 0.833333333333333, 0.666666666666667, 0.824123904958816 ] mass: 183.840000 reduced_to: 109nac: born_effective_charge: - # 1 (Cl) - [ -0.590698879067652, 0.168129498766098, 0.126076241932031 ] - [ 0.188891098766097, -1.150665987599014, -0.445384381426758 ] - [ 0.227094748518475, -0.728947918986274, -1.134231898571428 ] - # 2 (Cl) - [ -0.856079756897583, -0.342108820018989, -0.322676067798376 ] - [ -0.321347220018987, -0.885285109769083, -0.331877419040191 ] - [ -0.517740041618675, -0.561143780776176, -1.134231898571428 ] - # 3 (Cl) - [ -1.165268664034764, 0.142836921252890, 0.448752309730407 ] - [ 0.163598521252889, -0.576096202631902, -0.113506962386567 ] - [ 0.744834790137150, -0.167804138210099, -1.134231898571428 ] - # 4 (Cl) - [ -1.165268664034764, 0.142836921252890, -0.448752309730407 ] - [ 0.163598521252889, -0.576096202631902, 0.113506962386567 ] - [ -0.744834790137150, 0.167804138210099, -1.134231898571428 ] - # 5 (Cl) - [ -0.856079756897583, -0.342108820018989, 0.322676067798376 ] - [ -0.321347220018987, -0.885285109769083, 0.331877419040191 ] - [ 0.517740041618675, 0.561143780776176, -1.134231898571428 ] - # 6 (Cl) - [ -0.590698879067652, 0.168129498766098, -0.126076241932031 ] - [ 0.188891098766097, -1.150665987599014, 0.445384381426758 ] - [ -0.227094748518475, 0.728947918986274, -1.134231898571428 ] - # 7 (Cl) - [ -0.590698879067652, 0.168129498766098, 0.126076241932031 ] - [ 0.188891098766097, -1.150665987599014, -0.445384381426758 ] - [ 0.227094748518475, -0.728947918986274, -1.134231898571428 ] - # 8 (Cl) - [ -0.856079756897583, -0.342108820018989, -0.322676067798376 ] - [ -0.321347220018987, -0.885285109769083, -0.331877419040191 ] - [ -0.517740041618675, -0.561143780776176, -1.134231898571428 ] - # 9 (Cl) - [ -1.165268664034764, 0.142836921252890, 0.448752309730407 ] - [ 0.163598521252889, -0.576096202631902, -0.113506962386567 ] - [ 0.744834790137150, -0.167804138210099, -1.134231898571428 ] - # 10 (Cl) - [ -1.165268664034764, 0.142836921252890, -0.448752309730407 ] - [ 0.163598521252889, -0.576096202631902, 0.113506962386567 ] - [ -0.744834790137150, 0.167804138210099, -1.134231898571428 ] - # 11 (Cl) - [ -0.870578530345881, -0.426866731241079, -0.000000000000000 ] - [ -0.454273671241076, -0.751764922987453, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694315178571428 ] - # 12 (Cl) - [ -1.163013311252255, 0.285436371764374, -0.000000000000000 ] - [ 0.258029431764372, -0.459330142081078, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694315178571428 ] - # 13 (Cl) - [ -0.399923338401864, 0.182540769476705, -0.000000000000000 ] - [ 0.155133829476704, -1.222420114931469, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694315178571428 ] - # 14 (Cl) - [ -0.399923338401864, 0.182540769476705, -0.000000000000000 ] - [ 0.155133829476704, -1.222420114931469, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694315178571428 ] - # 15 (Cl) - [ -1.163013311252255, 0.285436371764374, -0.000000000000000 ] - [ 0.258029431764372, -0.459330142081078, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694315178571428 ] - # 16 (Cl) - [ -0.870578530345881, -0.426866731241079, -0.000000000000000 ] - [ -0.454273671241076, -0.751764922987453, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694315178571428 ] - # 17 (Cl) - [ -0.590698879067652, 0.168129498766098, -0.126076241932031 ] - [ 0.188891098766097, -1.150665987599014, 0.445384381426758 ] - [ -0.227094748518475, 0.728947918986274, -1.134231898571428 ] - # 18 (Cl) - [ -0.856079756897583, -0.342108820018989, 0.322676067798376 ] - [ -0.321347220018987, -0.885285109769083, 0.331877419040191 ] - [ 0.517740041618675, 0.561143780776176, -1.134231898571428 ] - # 19 (K) - [ 1.398537280000000, 0.018132550000000, -0.000000000000000 ] - [ -0.018132550000000, 1.398537280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.674407861428571 ] - # 20 (K) - [ 1.398537280000000, 0.018132550000000, -0.000000000000000 ] - [ -0.018132550000000, 1.398537280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.674407861428571 ] - # 21 (K) - [ 1.227205110000000, 0.028862210000000, -0.000000000000000 ] - [ -0.028862210000000, 1.227205110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614914991428571 ] - # 22 (K) - [ 1.227205110000000, 0.028862210000000, -0.000000000000000 ] - [ -0.028862210000000, 1.227205110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614914991428571 ] - # 23 (K) - [ 1.227205110000000, 0.028862210000000, -0.000000000000000 ] - [ -0.028862210000000, 1.227205110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614914991428571 ] - # 24 (K) - [ 1.227205110000000, 0.028862210000000, -0.000000000000000 ] - [ -0.028862210000000, 1.227205110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614914991428571 ] - # 25 (W) - [ 1.902331140000000, -0.027341290000000, -0.000000000000000 ] - [ 0.027341290000000, 1.902331140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492049541428571 ] - # 26 (W) - [ 1.902331140000000, -0.027341290000000, -0.000000000000000 ] - [ 0.027341290000000, 1.902331140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492049541428571 ] - # 27 (W) - [ 1.902331140000000, -0.027341290000000, -0.000000000000000 ] - [ 0.027341290000000, 1.902331140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492049541428571 ] - # 28 (W) - [ 1.902331140000000, -0.027341290000000, -0.000000000000000 ] - [ 0.027341290000000, 1.902331140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492049541428571 ] dielectric_constant: - [ 3.225351509999999, 0.000001130000000, 0.000000000000000 ] - [ -0.000001130000000, 3.225351510000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.009705439999999 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - atom: 2 pair_distance: 7.24457396 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 3 pair_distance: 7.24457396 displacements: - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 6 pair_distance: 9.79145246 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 7 pair_distance: 9.48965208 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 8 pair_distance: 10.72381922 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 9 pair_distance: 9.48965208 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 10 pair_distance: 8.26652837 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 11 pair_distance: 9.79145246 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 12 pair_distance: 10.72381922 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 13 pair_distance: 3.46988540 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 14 pair_distance: 5.58281847 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 15 pair_distance: 3.90754418 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 16 pair_distance: 6.97316255 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 17 pair_distance: 3.46988540 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 18 pair_distance: 6.97316255 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 19 pair_distance: 5.58281847 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 20 pair_distance: 3.90754418 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 21 pair_distance: 8.63461357 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 22 pair_distance: 9.28410689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 23 pair_distance: 11.15572299 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 24 pair_distance: 9.14354378 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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