# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c4334285-d6ca-487f-8601-50806b93af24/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 Ga2P3(HO3)3 / P6_3/m (176) / materials id 24563](https://mdr.nims.go.jp/datasets/ea16dbc8-9c78-4c7d-a0b3-3b57227173f7) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.402953518644231, -1.469298026524481, 0.652318348582748 ] - [ -0.483892841645797, 0.594061312387078, -2.022752762352941 ] - # 13 (O) - [ -1.804953629588837, -0.150209556375069, 0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, 0.180768522583925 ] - [ 0.756418608755628, 0.122032837381158, -2.022752762352941 ] - # 14 (O) - [ -1.804953629588837, -0.150209556375069, -0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, -0.180768522583925 ] - [ -0.756418608755628, -0.122032837381158, -2.022752762352941 ] - # 15 (O) - [ -1.367188245632383, 0.431163001977563, 0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, -0.652318348582748 ] - [ 0.483892841645797, -0.594061312387078, -2.022752762352941 ] - # 16 (O) - [ -1.082587533014077, -0.238639220602494, -0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, -0.833086871166674 ] - [ -0.272525767109831, -0.716094149768237, -2.022752762352941 ] - # 17 (O) - [ -1.082587533014077, -0.238639220602494, 0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, 0.833086871166674 ] - [ 0.272525767109831, 0.716094149768237, -2.022752762352941 ] - # 18 (O) - [ -1.367188245632383, 0.431163001977563, -0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, 0.652318348582748 ] - [ -0.483892841645797, 0.594061312387078, -2.022752762352941 ] - # 19 (O) - [ -1.804953629588837, -0.150209556375069, 0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, 0.180768522583925 ] - [ 0.756418608755628, 0.122032837381158, -2.022752762352941 ] - # 20 (O) - [ -1.804953629588837, -0.150209556375069, -0.857599103478005 ] - [ -0.178419039708408, -1.031532642568027, -0.180768522583925 ] - [ -0.756418608755628, -0.122032837381158, -2.022752762352941 ] - # 21 (O) - [ -1.367188245632383, 0.431163001977563, 0.585349684501257 ] - [ 0.402953518644231, -1.469298026524481, -0.652318348582748 ] - [ 0.483892841645797, -0.594061312387078, -2.022752762352941 ] - # 22 (O) - [ -1.082587533014077, -0.238639220602494, -0.272249418976748 ] - [ -0.266848703935823, -1.753898739142787, -0.833086871166674 ] - [ -0.272525767109831, -0.716094149768237, -2.022752762352941 ] - # 23 (O) - [ -1.374340809537410, 0.674782793142886, 0.000000000000000 ] - [ 0.927388196476228, -2.556783602619453, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 24 (O) - [ -2.954933293457244, -0.014832700406001, 0.000000000000000 ] - [ 0.237772702927318, -0.976191118699618, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.568649902352942 ] - # 25 (P) - [ 2.035517101282416, -0.068510161656676, 0.000000000000000 ] - [ -0.727641341656688, 3.667710319894053, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 26 (P) - [ 3.604405728806413, -0.178156929772845, 0.000000000000000 ] - [ -0.837288109772834, 2.098821692370058, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 27 (P) - [ 2.914918301675869, 1.235363861429521, 0.000000000000000 ] - [ 0.576232681429522, 2.788309119500602, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 28 (P) - [ 2.914918301675869, 1.235363861429521, 0.000000000000000 ] - [ 0.576232681429522, 2.788309119500602, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 29 (P) - [ 3.604405728806413, -0.178156929772845, 0.000000000000000 ] - [ -0.837288109772834, 2.098821692370058, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 30 (P) - [ 2.035517101282416, -0.068510161656676, 0.000000000000000 ] - [ -0.727641341656688, 3.667710319894053, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.312091837647059 ] - # 31 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] - # 32 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] - # 33 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] - # 34 (Ga) - [ 3.251846300588237, -0.288499780000000, 0.000000000000000 ] - [ 0.288499780000000, 3.251846300588233, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.742719647647058 ] dielectric_constant: - [ 2.809008309999999, -0.000000070000000, 0.000000000000000 ] - [ 0.000000070000000, 2.809008310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.888369950000001 ] 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: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - 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atom: 5 pair_distance: 3.87339777 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 7 pair_distance: 2.31158466 displacements: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - [ -0.0047911436201140, 0.0000000000000000, -0.0087775248681756 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 8 pair_distance: 7.63096979 displacements: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - [ -0.0047911436201140, 0.0000000000000000, -0.0087775248681756 ] - 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atom: 15 pair_distance: 4.97707541 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: 17 pair_distance: 4.83988728 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: 19 pair_distance: 2.39311097 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 22 pair_distance: 4.03266320 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 23 pair_distance: 4.39159717 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: [ 111, 112, 113, 114, 115, 116 ] - atom: 24 pair_distance: 7.31220404 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: [ 117, 118, 119, 120, 121, 122 ] - atom: 25 pair_distance: 2.33911709 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: [ 123, 124, 125, 126, 127, 128 ] - atom: 26 pair_distance: 6.29711609 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: [ 141, 142, 143, 144, 145, 146 ] - atom: 29 pair_distance: 5.29315487 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 30 pair_distance: 3.05146102 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 31 pair_distance: 3.51214572 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 32 pair_distance: 6.82036435 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: [ 165, 166, 167, 168, 169, 170 ] - atom: 45 pair_distance: 4.79518390 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: [ 171, 172, 173, 174, 175, 176 ] - atom: 47 pair_distance: 3.51450536 displacements: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - [ -0.0047911436201140, 0.0000000000000000, -0.0087775248681756 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 48 pair_distance: 8.07712971 displacements: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - [ -0.0047911436201140, 0.0000000000000000, -0.0087775248681756 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 49 pair_distance: 3.26396497 displacements: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - [ -0.0047911436201140, 0.0000000000000000, -0.0087775248681756 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 50 pair_distance: 7.97130753 displacements: - [ 0.0047911436201140, 0.0000000000000000, 0.0087775248681756 ] - [ -0.0047911436201140, 0.0000000000000000, -0.0087775248681756 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - 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