# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/681d2ead-122f-41f7-a907-a92fac404f5d/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 Sr5(AuO4)2 / I4/mmm (139) / materials id 28796](https://mdr.nims.go.jp/datasets/45000ee1-d129-48e3-8819-15627490e80b) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.136765675000001, 4.136765675000001, 3.247918440000000 ] # a - [ 4.136765675000001, -4.136765675000001, 3.247918440000000 ] # b - [ 4.136765675000001, 4.136765675000001, -3.247918440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.238471333170797, 0.494309960744862, 0.255838627574065 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.238471333170797, 0.982632705596732, 0.744161372425935 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.017367294403268, 0.761528666829203, 0.255838627574065 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.505690039255138, 0.761528666829203, 0.744161372425935 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.982632705596732, 0.238471333170797, 0.744161372425935 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.494309960744862, 0.238471333170797, 0.255838627574065 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.761528666829203, 0.505690039255138, 0.744161372425935 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.761528666829203, 0.017367294403268, 0.255838627574065 ] mass: 15.999400 - symbol: Sr # 9 coordinates: [ 0.277543790023776, 0.722456209976224, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.722456209976224, 0.277543790023776, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.277543790023776, 0.277543790023776, 0.555087580047552 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.722456209976224, 0.722456209976224, 0.444912419952448 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Au # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.120867373035336, 0.153944752381159 ] # a* - [ 0.120867373035336, 0.000000000000000, 0.153944752381159 ] # b* - [ 0.120867373035336, 0.120867373035336, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.273531350000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.273531350000003, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.495836880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.255838627574065, 0.000000000000000, 0.238471333170797 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.744161372425935, 0.000000000000000, 0.238471333170797 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.755838627574065, 0.261528666829203 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.244161372425935, 0.261528666829203 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.244161372425935, 0.738471333170797 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.755838627574065, 0.738471333170797 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.744161372425935, 0.000000000000000, 0.761528666829203 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.255838627574065, 0.000000000000000, 0.761528666829203 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.755838627574065, 0.500000000000000, 0.738471333170797 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.244161372425936, 0.500000000000000, 0.738471333170797 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.255838627574064, 0.761528666829203 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.744161372425935, 0.761528666829203 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.744161372425935, 0.238471333170797 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.255838627574064, 0.238471333170797 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.244161372425936, 0.500000000000000, 0.261528666829203 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.755838627574065, 0.500000000000000, 0.261528666829203 ] mass: 15.999400 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.222456209976224, 0.777543790023776, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.277543790023776, 0.722456209976224, 0.000000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.277543790023776, 0.277543790023776, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.222456209976224, 0.222456209976224, 0.500000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.722456209976224, 0.277543790023776, 0.000000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 23 coordinates: [ 0.777543790023776, 0.222456209976224, 0.500000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 24 coordinates: [ 0.777543790023776, 0.777543790023776, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 25 coordinates: [ 0.722456209976224, 0.722456209976224, 0.000000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Au # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 28 - symbol: Au # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 28supercell: lattice: - [ 8.273531350000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.273531350000003, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.991673759999999 ] # c points: - symbol: O # 1 coordinates: [ 0.255838627574065, 0.000000000000000, 0.119235666585398 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.255838627574065, 0.000000000000000, 0.619235666585399 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.744161372425935, 0.000000000000000, 0.119235666585398 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.744161372425935, 0.000000000000000, 0.619235666585399 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.755838627574065, 0.130764333414602 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.755838627574065, 0.630764333414601 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.244161372425935, 0.130764333414602 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.244161372425935, 0.630764333414601 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.244161372425935, 0.369235666585399 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.244161372425935, 0.869235666585399 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.755838627574065, 0.369235666585399 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.755838627574065, 0.869235666585399 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.744161372425935, 0.000000000000000, 0.380764333414601 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.744161372425935, 0.000000000000000, 0.880764333414601 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.255838627574065, 0.000000000000000, 0.380764333414601 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.255838627574065, 0.000000000000000, 0.880764333414601 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.755838627574065, 0.500000000000000, 0.369235666585399 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.755838627574065, 0.500000000000000, 0.869235666585399 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.244161372425936, 0.500000000000000, 0.369235666585399 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.244161372425936, 0.500000000000000, 0.869235666585399 ] mass: 15.999400 reduced_to: 3 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.255838627574064, 0.380764333414601 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.255838627574064, 0.880764333414601 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.744161372425935, 0.380764333414601 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.744161372425935, 0.880764333414601 ] mass: 15.999400 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.744161372425935, 0.119235666585398 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.744161372425935, 0.619235666585399 ] mass: 15.999400 reduced_to: 9 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.255838627574064, 0.119235666585398 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.255838627574064, 0.619235666585399 ] mass: 15.999400 reduced_to: 11 - symbol: O # 29 coordinates: [ 0.244161372425936, 0.500000000000000, 0.130764333414602 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.244161372425936, 0.500000000000000, 0.630764333414601 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.755838627574065, 0.500000000000000, 0.130764333414602 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.755838627574065, 0.500000000000000, 0.630764333414601 ] mass: 15.999400 reduced_to: 15 - symbol: Sr # 33 coordinates: [ 0.222456209976224, 0.777543790023776, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.222456209976224, 0.777543790023776, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.277543790023776, 0.722456209976224, 0.000000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.277543790023776, 0.722456209976224, 0.500000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.277543790023776, 0.277543790023776, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.277543790023776, 0.277543790023776, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.222456209976224, 0.222456209976224, 0.250000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.222456209976224, 0.222456209976224, 0.750000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.722456209976224, 0.277543790023776, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 44 coordinates: [ 0.722456209976224, 0.277543790023776, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 45 coordinates: [ 0.777543790023776, 0.222456209976224, 0.250000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 46 coordinates: [ 0.777543790023776, 0.222456209976224, 0.750000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 47 coordinates: [ 0.777543790023776, 0.777543790023776, 0.250000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 48 coordinates: [ 0.777543790023776, 0.777543790023776, 0.750000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 49 coordinates: [ 0.722456209976224, 0.722456209976224, 0.000000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 50 coordinates: [ 0.722456209976224, 0.722456209976224, 0.500000000000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 51 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Au # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 60 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 55nac: born_effective_charge: - # 1 (O) - [ -2.643277889333333, 0.000000000000000, -0.182110570000000 ] - [ 0.000000000000000, -1.633250339333336, 0.000000000000000 ] - [ -0.103365250000000, 0.000000000000000, -1.657713332000000 ] - # 2 (O) - [ -2.643277889333333, 0.000000000000000, 0.182110570000000 ] - [ 0.000000000000000, -1.633250339333336, 0.000000000000000 ] - [ 0.103365250000000, 0.000000000000000, -1.657713332000000 ] - # 3 (O) - [ -1.633250339333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.643277889333333, 0.182110570000000 ] - [ 0.000000000000000, 0.103365250000000, -1.657713332000000 ] - # 4 (O) - [ -1.633250339333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.643277889333333, -0.182110570000000 ] - [ 0.000000000000000, -0.103365250000000, -1.657713332000000 ] - # 5 (O) - [ -1.633250339333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.643277889333333, 0.182110570000000 ] - [ 0.000000000000000, 0.103365250000000, -1.657713332000000 ] - # 6 (O) - [ -1.633250339333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.643277889333333, -0.182110570000000 ] - [ 0.000000000000000, -0.103365250000000, -1.657713332000000 ] - # 7 (O) - [ -2.643277889333333, 0.000000000000000, -0.182110570000000 ] - [ 0.000000000000000, -1.633250339333336, 0.000000000000000 ] - [ -0.103365250000000, 0.000000000000000, -1.657713332000000 ] - # 8 (O) - [ -2.643277889333333, 0.000000000000000, 0.182110570000000 ] - [ 0.000000000000000, -1.633250339333336, 0.000000000000000 ] - [ 0.103365250000000, 0.000000000000000, -1.657713332000000 ] - # 9 (Sr) - [ 2.444499640666668, 0.988086810000000, 0.000000000000000 ] - [ 0.988086810000000, 2.444499640666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.772662387999999 ] - # 10 (Sr) - [ 2.444499640666668, 0.988086810000000, 0.000000000000000 ] - [ 0.988086810000000, 2.444499640666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.772662387999999 ] - # 11 (Sr) - [ 2.444499640666668, -0.988086810000000, 0.000000000000000 ] - [ -0.988086810000000, 2.444499640666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.772662387999999 ] - # 12 (Sr) - [ 2.444499640666668, -0.988086810000000, 0.000000000000000 ] - [ -0.988086810000000, 2.444499640666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.772662387999999 ] - # 13 (Sr) - [ 3.471495550666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.471495550666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.504216448000002 ] - # 14 (Au) - [ 1.928309400666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.928309400666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.166579671999999 ] - # 15 (Au) - [ 1.928309400666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.928309400666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.166579671999999 ] dielectric_constant: - [ 4.871196440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.871196440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.317528560000000 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19, 20, 21, 22 ] - atom: 2 pair_distance: 6.49583688 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26 ] - atom: 3 pair_distance: 4.04015354 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 4 pair_distance: 7.64975407 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 5 pair_distance: 2.86074350 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: [ 35, 36, 37, 38, 39, 40 ] - atom: 6 pair_distance: 6.95944685 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: [ 41, 42, 43, 44, 45, 46 ] - 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atom: 14 pair_distance: 3.76149308 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3235, 3236, 3237, 3238 ] - atom: 17 pair_distance: 5.62683945 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3239, 3240, 3241, 3242 ] - atom: 18 pair_distance: 5.71263924 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3243, 3244, 3245, 3246 ] - atom: 21 pair_distance: 5.71263924 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3247, 3248, 3249, 3250 ] - atom: 22 pair_distance: 5.62683945 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3251, 3252, 3253, 3254 ] - atom: 25 pair_distance: 4.64745204 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3255, 3256, 3257, 3258 ] - atom: 26 pair_distance: 7.92601932 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3259, 3260, 3261, 3262 ] - atom: 29 pair_distance: 4.64745204 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3263, 3264, 3265, 3266 ] - atom: 30 pair_distance: 7.92601932 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3267, 3268, 3269, 3270 ] - atom: 33 pair_distance: 3.36117856 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: [ 3271, 3272, 3273, 3274, 3275, 3276 ] - atom: 34 pair_distance: 5.69170183 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: [ 3277, 3278, 3279, 3280, 3281, 3282 ] - atom: 35 pair_distance: 3.36117856 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: [ 3283, 3284, 3285, 3286, 3287, 3288 ] - atom: 36 pair_distance: 5.69170183 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: [ 3289, 3290, 3291, 3292, 3293, 3294 ] - atom: 41 pair_distance: 4.44410551 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3295, 3296 ] - atom: 42 pair_distance: 6.39124575 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3297, 3298 ] - atom: 51 pair_distance: 4.44410551 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3299, 3300 ] - atom: 52 pair_distance: 6.39124575 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3301, 3302 ] - atom: 53 pair_distance: 0.00000000 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3303, 3304 ] - atom: 54 pair_distance: 6.49583688 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3305, 3306 ] - atom: 55 pair_distance: 3.24791844 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3307, 3308 ] - atom: 56 pair_distance: 3.24791844 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3309, 3310 ] - atom: 57 pair_distance: 6.69138511 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3311, 3312 ] - atom: 58 pair_distance: 6.69138511 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3313, 3314 ] - atom: 59 pair_distance: 5.85027012 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3315, 3316 ] - atom: 60 pair_distance: 8.74194242 displacements: - [ 0.0047320898220805, 0.0047320898220805, 0.0074306562180956 ] - [ -0.0047320898220805, -0.0047320898220805, -0.0074306562180956 ] displacement_ids: [ 3317, 3318 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 3300 duplicated_supercell_ids: # 0 means perfect supercell - [ 1571, 131 ] - [ 1761, 132 ] - [ 1951, 135 ] - [ 2143, 136 ] - [ 1572, 339 ] - [ 1762, 340 ] - [ 1952, 343 ] - [ 2144, 344 ] - [ 1573, 627 ] - [ 1763, 628 ] - [ 1953, 631 ] - [ 2145, 632 ] - [ 1574, 987 ] - [ 1764, 988 ] - [ 1954, 991 ] - [ 2146, 992 ] - [ 1575, 1267 ] - [ 1765, 1268 ] - [ 1955, 1271 ] - [ 2147, 1272 ] - [ 1576, 1475 ] - [ 1766, 1476 ] - [ 1956, 1479 ] - [ 2148, 1480 ] - [ 2553, 1293 ] - [ 2617, 1294 ] - [ 2554, 1501 ] - [ 2618, 1502 ] - [ 3097, 1333 ] - [ 3209, 1334 ] - [ 3098, 1541 ] - [ 3210, 1542 ] - [ 2391, 1695 ] - [ 2499, 1696 ] - [ 2583, 1699 ] - [ 2647, 1700 ] - [ 2392, 1885 ] - [ 2500, 1886 ] - [ 2584, 1889 ] - [ 2648, 1890 ] - [ 2395, 2087 ] - [ 2503, 2088 ] - [ 2585, 2089 ] - [ 2649, 2090 ] - [ 2396, 2279 ] - [ 2504, 2280 ] - [ 2586, 2281 ] - [ 2650, 2282 ] - [ 2791, 1737 ] - [ 2999, 1738 ] - [ 3159, 1741 ] - [ 3271, 1742 ] - [ 2792, 1927 ] - [ 3000, 1928 ] - [ 3160, 1931 ] - [ 3272, 1932 ] - [ 2795, 2119 ] - [ 3003, 2120 ] - [ 3163, 2123 ] - [ 3275, 2124 ] - [ 2796, 2311 ] - [ 3004, 2312 ] - [ 3164, 2315 ] - [ 3276, 2316 ] - [ 798, 0 ] - [ 438, 0 ] - [ 797, 0 ] - [ 437, 0 ] - [ 1366, 0 ] - [ 1158, 0 ] - [ 1365, 0 ] - [ 1157, 0 ] - [ 2242, 0 ] - [ 2050, 0 ] - [ 2241, 0 ] - [ 2049, 0 ]