# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cfa594a3-7a78-4af7-b588-7afdffffc4e9/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 Ta3N5 / Cmcm (63) / materials id 27488](https://mdr.nims.go.jp/datasets/ea5ef060-fc72-47bb-b957-81146478a615) ## 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: - [ 1.940323880000000, -5.114185859999999, 0.000000000000000 ] # a - [ 1.940323880000000, 5.114185859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.248218480000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.198832026199645, 0.801167973800355, 0.250000000000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.866337547671857, 0.133662452328143, 0.440716190097718 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.133662452328143, 0.866337547671857, 0.559283809902282 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.133662452328143, 0.866337547671857, 0.940716190097718 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.801167973800355, 0.198832026199645, 0.750000000000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.866337547671857, 0.133662452328143, 0.059283809902282 ] mass: 180.947880 - symbol: N # 7 coordinates: [ 0.047070532585692, 0.952929467414308, 0.379994509886620 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.691382235213105, 0.308617764786895, 0.573275836403141 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.308617764786894, 0.691382235213106, 0.426724163596859 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.691382235213105, 0.308617764786895, 0.926724163596859 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.235531181492792, 0.764468818507208, 0.750000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.308617764786894, 0.691382235213106, 0.073275836403141 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.047070532585692, 0.952929467414308, 0.120005490113380 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.952929467414308, 0.047070532585692, 0.879994509886620 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.764468818507208, 0.235531181492792, 0.250000000000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.952929467414308, 0.047070532585692, 0.620005490113380 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.257688937993177, -0.097767271993513, 0.000000000000000 ] # a* - [ 0.257688937993177, 0.097767271993513, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097577935321301 ] # c*unit_cell: lattice: - [ 3.880647760000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.228371719999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.248218480000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.500000000000000, 0.301167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.000000000000000, 0.133662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.500000000000000, 0.366337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.500000000000000, 0.366337547671857, 0.940716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.000000000000000, 0.198832026199645, 0.750000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.000000000000000, 0.133662452328143, 0.059283809902282 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.801167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.633662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 2 - 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symbol: N # 18 coordinates: [ 0.500000000000000, 0.191382235213106, 0.073275836403141 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.452929467414308, 0.120005490113380 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.047070532585692, 0.879994509886620 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.000000000000000, 0.235531181492792, 0.250000000000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.047070532585692, 0.620005490113380 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.000000000000000, 0.952929467414308, 0.379994509886620 ] mass: 14.006700 reduced_to: 13 - symbol: N # 24 coordinates: [ 0.500000000000000, 0.808617764786895, 0.573275836403141 ] mass: 14.006700 reduced_to: 14 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.691382235213105, 0.426724163596859 ] mass: 14.006700 reduced_to: 15 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.808617764786895, 0.926724163596859 ] mass: 14.006700 reduced_to: 16 - symbol: N # 27 coordinates: [ 0.000000000000000, 0.764468818507209, 0.750000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 28 coordinates: [ 0.000000000000000, 0.691382235213105, 0.073275836403141 ] mass: 14.006700 reduced_to: 18 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.952929467414308, 0.120005490113380 ] mass: 14.006700 reduced_to: 19 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.547070532585692, 0.879994509886620 ] mass: 14.006700 reduced_to: 20 - symbol: N # 31 coordinates: [ 0.500000000000000, 0.735531181492791, 0.250000000000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.547070532585692, 0.620005490113380 ] mass: 14.006700 reduced_to: 22supercell: lattice: - [ 11.641943280000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.228371719999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.248218480000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.166666666666667, 0.301167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.500000000000000, 0.301167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.833333333333333, 0.301167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 4 coordinates: [ 0.000000000000000, 0.133662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.333333333333333, 0.133662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 6 coordinates: [ 0.666666666666667, 0.133662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 7 coordinates: [ 0.166666666666667, 0.366337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.366337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 9 coordinates: [ 0.833333333333333, 0.366337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 10 coordinates: [ 0.166666666666667, 0.366337547671857, 0.940716190097718 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.500000000000000, 0.366337547671857, 0.940716190097718 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 12 coordinates: [ 0.833333333333333, 0.366337547671857, 0.940716190097718 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.198832026199645, 0.750000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.333333333333333, 0.198832026199645, 0.750000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.666666666666667, 0.198832026199645, 0.750000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.000000000000000, 0.133662452328143, 0.059283809902282 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.333333333333333, 0.133662452328143, 0.059283809902282 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 18 coordinates: [ 0.666666666666667, 0.133662452328143, 0.059283809902282 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 19 coordinates: [ 0.000000000000000, 0.801167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 20 coordinates: [ 0.333333333333333, 0.801167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 21 coordinates: [ 0.666666666666667, 0.801167973800355, 0.250000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 22 coordinates: [ 0.166666666666667, 0.633662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 23 coordinates: [ 0.500000000000000, 0.633662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 24 coordinates: [ 0.833333333333333, 0.633662452328143, 0.440716190097718 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 25 coordinates: [ 0.000000000000000, 0.866337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 26 coordinates: [ 0.333333333333333, 0.866337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 27 coordinates: [ 0.666666666666667, 0.866337547671857, 0.559283809902282 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 28 coordinates: [ 0.000000000000000, 0.866337547671857, 0.940716190097718 ] mass: 180.947880 reduced_to: 10 - 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symbol: N # 83 coordinates: [ 0.333333333333333, 0.691382235213105, 0.073275836403141 ] mass: 14.006700 reduced_to: 52 - symbol: N # 84 coordinates: [ 0.666666666666667, 0.691382235213105, 0.073275836403141 ] mass: 14.006700 reduced_to: 52 - symbol: N # 85 coordinates: [ 0.000000000000000, 0.952929467414308, 0.120005490113380 ] mass: 14.006700 reduced_to: 55 - symbol: N # 86 coordinates: [ 0.333333333333333, 0.952929467414308, 0.120005490113380 ] mass: 14.006700 reduced_to: 55 - symbol: N # 87 coordinates: [ 0.666666666666667, 0.952929467414308, 0.120005490113380 ] mass: 14.006700 reduced_to: 55 - symbol: N # 88 coordinates: [ 0.166666666666667, 0.547070532585692, 0.879994509886620 ] mass: 14.006700 reduced_to: 58 - symbol: N # 89 coordinates: [ 0.500000000000000, 0.547070532585692, 0.879994509886620 ] mass: 14.006700 reduced_to: 58 - symbol: N # 90 coordinates: [ 0.833333333333333, 0.547070532585692, 0.879994509886620 ] mass: 14.006700 reduced_to: 58 - symbol: N # 91 coordinates: [ 0.166666666666667, 0.735531181492791, 0.250000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 92 coordinates: [ 0.500000000000000, 0.735531181492791, 0.250000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 93 coordinates: [ 0.833333333333333, 0.735531181492791, 0.250000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 94 coordinates: [ 0.166666666666667, 0.547070532585692, 0.620005490113380 ] mass: 14.006700 reduced_to: 64 - symbol: N # 95 coordinates: [ 0.500000000000000, 0.547070532585692, 0.620005490113380 ] mass: 14.006700 reduced_to: 64 - symbol: N # 96 coordinates: [ 0.833333333333333, 0.547070532585692, 0.620005490113380 ] mass: 14.006700 reduced_to: 64nac: born_effective_charge: - # 1 (Ta) - [ 7.441613807500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.650225852499998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.955747251249999 ] - # 2 (Ta) - [ 7.545385347500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.743436382500001, -0.807298360000000 ] - [ 0.000000000000000, -0.537769400000000, 5.904931061249998 ] - # 3 (Ta) - [ 7.545385347500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.743436382500001, -0.807298360000000 ] - [ 0.000000000000000, -0.537769400000000, 5.904931061249998 ] - # 4 (Ta) - [ 7.545385347500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.743436382500001, 0.807298360000000 ] - [ 0.000000000000000, 0.537769400000000, 5.904931061249998 ] - # 5 (Ta) - [ 7.441613807500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.650225852499998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.955747251249999 ] - # 6 (Ta) - [ 7.545385347500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.743436382500001, 0.807298360000000 ] - [ 0.000000000000000, 0.537769400000000, 5.904931061249998 ] - # 7 (N) - [ -1.117366912500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.315046557500001, -0.662279160000000 ] - [ 0.000000000000000, -1.598107000000000, -4.948493318750000 ] - # 8 (N) - [ -6.823441762500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.419495387500003, 0.386562180000000 ] - [ 0.000000000000000, 0.078885630000000, -3.331816738750001 ] - # 9 (N) - [ -6.823441762500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.419495387500003, 0.386562180000000 ] - [ 0.000000000000000, 0.078885630000000, -3.331816738750001 ] - # 10 (N) - [ -6.823441762500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.419495387500003, -0.386562180000000 ] - [ 0.000000000000000, -0.078885630000000, -3.331816738750001 ] - # 11 (N) - [ -6.650767152500006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.668014727500002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.204989258750000 ] - # 12 (N) - [ -6.823441762500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.419495387500003, -0.386562180000000 ] - [ 0.000000000000000, -0.078885630000000, -3.331816738750001 ] - # 13 (N) - 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atom: 32 pair_distance: 7.60658391 displacements: - [ 0.0075060771943017, 0.0000000000000000, 0.0066074809990785 ] - [ -0.0075060771943017, 0.0000000000000000, -0.0066074809990785 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 33 pair_distance: 7.60658391 displacements: - [ 0.0075060771943017, 0.0000000000000000, 0.0066074809990785 ] - [ -0.0075060771943017, 0.0000000000000000, -0.0066074809990785 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 37 pair_distance: 2.04556607 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 ] - 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atom: 42 pair_distance: 6.69817105 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 43 pair_distance: 2.13098144 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 44 pair_distance: 4.42724620 displacements: - 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atom: 63 pair_distance: 5.85955901 displacements: - [ 0.0075060771943017, 0.0000000000000000, 0.0066074809990785 ] - [ -0.0075060771943017, 0.0000000000000000, -0.0066074809990785 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 243, 244, 245, 246 ] - atom: 67 pair_distance: 4.26929378 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: [ 247, 248, 249, 250, 251, 252 ] - atom: 68 pair_distance: 4.26929378 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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