# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/db8ef5e8-172f-4167-8e3c-9c8b61d2d4c8/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 Mg2AlB2Ir5 / P4/mbm (127) / materials id 865047](https://mdr.nims.go.jp/datasets/91a9c33e-98be-49db-a92c-f012dd7c4962) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"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, 4 ]primitive_cell: lattice: - [ 9.396345500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.396345500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.900966820000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.676712564199935, 0.176712564199935, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.176712564199935, 0.323287435800065, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.823287435800065, 0.676712564199935, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.323287435800065, 0.823287435800065, 0.000000000000000 ] mass: 24.305000 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: B # 7 coordinates: [ 0.374911304920112, 0.125088695079888, 0.000000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.874911304920112, 0.374911304920112, 0.000000000000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.125088695079888, 0.625088695079888, 0.000000000000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.625088695079888, 0.874911304920112, 0.000000000000000 ] mass: 10.811000 - symbol: Ir # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 12 coordinates: [ 0.213682390732189, 0.069875395300588, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 13 coordinates: [ 0.930124604699412, 0.213682390732189, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 14 coordinates: [ 0.430124604699412, 0.286317609267811, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 15 coordinates: [ 0.713682390732189, 0.430124604699412, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 17 coordinates: [ 0.286317609267811, 0.569875395300588, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 18 coordinates: [ 0.569875395300588, 0.713682390732189, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 19 coordinates: [ 0.069875395300588, 0.786317609267811, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 20 coordinates: [ 0.786317609267811, 0.930124604699412, 0.500000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.106424354021465, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106424354021465, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.344712663759457 ] # c*unit_cell: lattice: - [ 9.396345500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.396345500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.900966820000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.676712564199935, 0.176712564199935, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.176712564199935, 0.323287435800065, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.823287435800065, 0.676712564199935, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.323287435800065, 0.823287435800065, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.374911304920112, 0.125088695079888, 0.000000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.874911304920112, 0.374911304920112, 0.000000000000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.125088695079888, 0.625088695079888, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.625088695079888, 0.874911304920112, 0.000000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: Ir # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 11 - symbol: Ir # 12 coordinates: [ 0.213682390732189, 0.069875395300588, 0.500000000000000 ] mass: 192.217000 reduced_to: 12 - symbol: Ir # 13 coordinates: [ 0.930124604699412, 0.213682390732189, 0.500000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.430124604699412, 0.286317609267811, 0.500000000000000 ] mass: 192.217000 reduced_to: 14 - symbol: Ir # 15 coordinates: [ 0.713682390732189, 0.430124604699412, 0.500000000000000 ] mass: 192.217000 reduced_to: 15 - symbol: Ir # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 16 - symbol: Ir # 17 coordinates: [ 0.286317609267811, 0.569875395300588, 0.500000000000000 ] mass: 192.217000 reduced_to: 17 - symbol: Ir # 18 coordinates: [ 0.569875395300588, 0.713682390732189, 0.500000000000000 ] mass: 192.217000 reduced_to: 18 - symbol: Ir # 19 coordinates: [ 0.069875395300588, 0.786317609267811, 0.500000000000000 ] mass: 192.217000 reduced_to: 19 - symbol: Ir # 20 coordinates: [ 0.786317609267811, 0.930124604699412, 0.500000000000000 ] mass: 192.217000 reduced_to: 20supercell: lattice: - [ 9.396345500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.396345500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.603867279999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.676712564199935, 0.176712564199935, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.676712564199935, 0.176712564199935, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.676712564199935, 0.176712564199935, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.676712564199935, 0.176712564199935, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.176712564199935, 0.323287435800065, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.176712564199935, 0.323287435800065, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.176712564199935, 0.323287435800065, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.176712564199935, 0.323287435800065, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.823287435800065, 0.676712564199935, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.823287435800065, 0.676712564199935, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.823287435800065, 0.676712564199935, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.823287435800065, 0.676712564199935, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.323287435800065, 0.823287435800065, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.323287435800065, 0.823287435800065, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.323287435800065, 0.823287435800065, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.323287435800065, 0.823287435800065, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.374911304920112, 0.125088695079888, 0.000000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.374911304920112, 0.125088695079888, 0.250000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.374911304920112, 0.125088695079888, 0.500000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.374911304920112, 0.125088695079888, 0.750000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.874911304920112, 0.374911304920112, 0.000000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.874911304920112, 0.374911304920112, 0.250000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.874911304920112, 0.374911304920112, 0.500000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.874911304920112, 0.374911304920112, 0.750000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.125088695079888, 0.625088695079888, 0.000000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.125088695079888, 0.625088695079888, 0.250000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.125088695079888, 0.625088695079888, 0.500000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.125088695079888, 0.625088695079888, 0.750000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.625088695079888, 0.874911304920112, 0.000000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.625088695079888, 0.874911304920112, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.625088695079888, 0.874911304920112, 0.500000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.625088695079888, 0.874911304920112, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: Ir # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 45 coordinates: [ 0.213682390732189, 0.069875395300588, 0.125000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 46 coordinates: [ 0.213682390732189, 0.069875395300588, 0.375000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 47 coordinates: [ 0.213682390732189, 0.069875395300588, 0.625000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 48 coordinates: [ 0.213682390732189, 0.069875395300588, 0.875000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 49 coordinates: [ 0.930124604699412, 0.213682390732189, 0.125000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 50 coordinates: [ 0.930124604699412, 0.213682390732189, 0.375000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 51 coordinates: [ 0.930124604699412, 0.213682390732189, 0.625000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 52 coordinates: [ 0.930124604699412, 0.213682390732189, 0.875000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 53 coordinates: [ 0.430124604699412, 0.286317609267811, 0.125000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 54 coordinates: [ 0.430124604699412, 0.286317609267811, 0.375000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 55 coordinates: [ 0.430124604699412, 0.286317609267811, 0.625000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 56 coordinates: [ 0.430124604699412, 0.286317609267811, 0.875000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 57 coordinates: [ 0.713682390732189, 0.430124604699412, 0.125000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 58 coordinates: [ 0.713682390732189, 0.430124604699412, 0.375000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 59 coordinates: [ 0.713682390732189, 0.430124604699412, 0.625000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 60 coordinates: [ 0.713682390732189, 0.430124604699412, 0.875000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 62 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 65 coordinates: [ 0.286317609267811, 0.569875395300588, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 66 coordinates: [ 0.286317609267811, 0.569875395300588, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 67 coordinates: [ 0.286317609267811, 0.569875395300588, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 68 coordinates: [ 0.286317609267811, 0.569875395300588, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 69 coordinates: [ 0.569875395300588, 0.713682390732189, 0.125000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 70 coordinates: [ 0.569875395300588, 0.713682390732189, 0.375000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 71 coordinates: [ 0.569875395300588, 0.713682390732189, 0.625000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 72 coordinates: [ 0.569875395300588, 0.713682390732189, 0.875000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 73 coordinates: [ 0.069875395300588, 0.786317609267811, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.069875395300588, 0.786317609267811, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.069875395300588, 0.786317609267811, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 76 coordinates: [ 0.069875395300588, 0.786317609267811, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 77 coordinates: [ 0.786317609267811, 0.930124604699412, 0.125000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 78 coordinates: [ 0.786317609267811, 0.930124604699412, 0.375000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 79 coordinates: [ 0.786317609267811, 0.930124604699412, 0.625000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 80 coordinates: [ 0.786317609267811, 0.930124604699412, 0.875000000000000 ] mass: 192.217000 reduced_to: 77nac: born_effective_charge: - # 1 (Mg) - [ 3.248757158999998, 0.351193790000000, 0.000000000000000 ] - [ 0.351193790000000, 3.248757158999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933219760000000 ] - # 2 (Mg) - [ 3.248757158999998, -0.351193790000000, 0.000000000000000 ] - [ -0.351193790000000, 3.248757158999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933219760000000 ] - # 3 (Mg) - [ 3.248757158999998, -0.351193790000000, 0.000000000000000 ] - [ -0.351193790000000, 3.248757158999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933219760000000 ] - # 4 (Mg) - [ 3.248757158999998, 0.351193790000000, 0.000000000000000 ] - [ 0.351193790000000, 3.248757158999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933219760000000 ] - # 5 (Al) - [ 1.541533179000001, -0.072757020000000, 0.000000000000000 ] - [ 0.072757020000000, 1.541533179000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.425060379999999 ] - # 6 (Al) - [ 1.541533179000001, 0.072757020000000, 0.000000000000000 ] - [ -0.072757020000000, 1.541533179000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.425060379999999 ] - # 7 (B) - [ 2.794452969000001, 1.679881970000000, 0.000000000000000 ] - [ 1.679881970000000, 2.794452969000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.482145629999999 ] - # 8 (B) - [ 2.794452969000001, -1.679881970000000, 0.000000000000000 ] - [ -1.679881970000000, 2.794452969000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.482145629999999 ] - # 9 (B) - [ 2.794452969000001, -1.679881970000000, 0.000000000000000 ] - [ -1.679881970000000, 2.794452969000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.482145629999999 ] - # 10 (B) - [ 2.794452969000001, 1.679881970000000, 0.000000000000000 ] - [ 1.679881970000000, 2.794452969000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.482145629999999 ] - # 11 (Ir) - [ -3.882501371000000, 0.561853510000000, 0.000000000000000 ] - [ 0.561853510000000, -3.882501371000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.023916080000000 ] - # 12 (Ir) - [ -4.154611951000001, -2.078709940000000, 0.000000000000000 ] - [ -1.808485590000000, -0.718114081000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 13 (Ir) - [ -0.718114081000000, 1.808485590000000, 0.000000000000000 ] - [ 2.078709940000000, -4.154611951000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 14 (Ir) - [ -0.718114081000000, -1.808485590000000, 0.000000000000000 ] - [ -2.078709940000000, -4.154611951000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 15 (Ir) - [ -4.154611951000001, 2.078709940000000, 0.000000000000000 ] - [ 1.808485590000000, -0.718114081000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 16 (Ir) - [ -3.882501371000000, -0.561853510000000, 0.000000000000000 ] - [ -0.561853510000000, -3.882501371000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.023916080000000 ] - # 17 (Ir) - [ -4.154611951000001, 2.078709940000000, 0.000000000000000 ] - [ 1.808485590000000, -0.718114081000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 18 (Ir) - [ -0.718114081000000, -1.808485590000000, 0.000000000000000 ] - [ -2.078709940000000, -4.154611951000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 19 (Ir) - [ -0.718114081000000, 1.808485590000000, 0.000000000000000 ] - [ 2.078709940000000, -4.154611951000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] - # 20 (Ir) - [ -4.154611951000001, -2.078709940000000, 0.000000000000000 ] - [ -1.808485590000000, -0.718114081000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819926809999999 ] dielectric_constant: - [ 111.621651769999986, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 111.621651769999986, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 148.686509610000002 ] 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: - [ 0.0062930902690881, 0.0000000000000000, 0.0077715516381936 ] - [ -0.0062930902690881, 0.0000000000000000, -0.0077715516381936 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 23, 24, 25, 26 ] - atom: 2 pair_distance: 2.90096682 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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