# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e1950eb0-7701-4a2d-ad95-b936e2b499f0/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 Li2MgBr4 / Cmmm (65) / materials id 29009](https://mdr.nims.go.jp/datasets/7ad210c1-95c7-49d9-b493-41e110aec56f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.845987440000000, -5.436960970000000, 0.000000000000000 ] # a - [ 3.845987440000000, 5.436960970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.821663110000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Br # 4 coordinates: [ 0.758488057658112, 0.758488057658112, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.241511942341888, 0.241511942341888, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.755778410235243, 0.244221589764757, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.244221589764757, 0.755778410235243, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.130005624771359, -0.091963139474220, 0.000000000000000 ] # a* - [ 0.130005624771359, 0.091963139474220, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.261666183338698 ] # c*unit_cell: lattice: - [ 7.691974880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.873921940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.821663110000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.758488057658112, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.241511942341888, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.744221589764757, 0.000000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.255778410235243, 0.000000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.258488057658112, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 12 coordinates: [ 0.741511942341888, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.244221589764757, 0.000000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.755778410235243, 0.000000000000000 ] mass: 79.904000 reduced_to: 10supercell: lattice: - [ 15.383949760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.873921940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.464989330000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.375000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.375000000000000, 0.250000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.875000000000000, 0.250000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.375000000000000, 0.750000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.750000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.750000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.750000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.750000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.625000000000000, 0.750000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.125000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.625000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 23 coordinates: [ 0.125000000000000, 0.250000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.625000000000000, 0.250000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Br # 37 coordinates: [ 0.379244028829056, 0.000000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.879244028829056, 0.000000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.379244028829056, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.879244028829056, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.379244028829056, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.879244028829056, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.120755971170944, 0.000000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.620755971170944, 0.000000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.120755971170944, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 46 coordinates: [ 0.620755971170944, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 47 coordinates: [ 0.120755971170944, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 48 coordinates: [ 0.620755971170944, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.744221589764757, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.744221589764757, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.744221589764757, 0.333333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.744221589764757, 0.333333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.744221589764757, 0.666666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.744221589764757, 0.666666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.255778410235243, 0.000000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.255778410235243, 0.000000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.250000000000000, 0.255778410235243, 0.333333333333333 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.750000000000000, 0.255778410235243, 0.333333333333333 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.250000000000000, 0.255778410235243, 0.666666666666667 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.750000000000000, 0.255778410235243, 0.666666666666667 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.129244028829056, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 62 coordinates: [ 0.629244028829056, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 63 coordinates: [ 0.129244028829056, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 64 coordinates: [ 0.629244028829056, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 65 coordinates: [ 0.129244028829056, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 66 coordinates: [ 0.629244028829056, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 67 coordinates: [ 0.370755971170944, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 68 coordinates: [ 0.870755971170944, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 69 coordinates: [ 0.370755971170944, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 70 coordinates: [ 0.870755971170944, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 71 coordinates: [ 0.370755971170944, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 72 coordinates: [ 0.870755971170944, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 73 coordinates: [ 0.000000000000000, 0.244221589764757, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 74 coordinates: [ 0.500000000000000, 0.244221589764757, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 75 coordinates: [ 0.000000000000000, 0.244221589764757, 0.333333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 76 coordinates: [ 0.500000000000000, 0.244221589764757, 0.333333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 77 coordinates: [ 0.000000000000000, 0.244221589764757, 0.666666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 78 coordinates: [ 0.500000000000000, 0.244221589764757, 0.666666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.755778410235243, 0.000000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 80 coordinates: [ 0.500000000000000, 0.755778410235243, 0.000000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 81 coordinates: [ 0.000000000000000, 0.755778410235243, 0.333333333333333 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 82 coordinates: [ 0.500000000000000, 0.755778410235243, 0.333333333333333 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 83 coordinates: [ 0.000000000000000, 0.755778410235243, 0.666666666666667 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 84 coordinates: [ 0.500000000000000, 0.755778410235243, 0.666666666666667 ] mass: 79.904000 reduced_to: 55nac: born_effective_charge: - # 1 (Li) - [ 1.232642828571428, -0.216550750000000, 0.000000000000000 ] - [ -0.221172330000000, 1.225119172857143, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.235744221428572 ] - # 2 (Li) - [ 1.232642828571428, 0.216550750000000, 0.000000000000000 ] - [ 0.221172330000000, 1.225119172857143, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.235744221428572 ] - # 3 (Mg) - [ 1.742265008571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.025214362857143, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.341037911428571 ] - # 4 (Br) - [ -0.924996511428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.188036877142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.172520388571429 ] - # 5 (Br) - [ -0.924996511428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.188036877142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.172520388571429 ] - # 6 (Br) - [ -1.178778821428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.049689477142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.233742788571429 ] - # 7 (Br) - [ -1.178778821428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.049689477142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.233742788571429 ] dielectric_constant: - [ 3.430700060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.487499090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.599961980000000 ] 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: - [ 0.0080182192963883, 0.0000000000000000, 0.0059756304533519 ] - [ -0.0080182192963883, 0.0000000000000000, -0.0059756304533519 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 2 pair_distance: 7.69197488 displacements: - [ 0.0080182192963883, 0.0000000000000000, 0.0059756304533519 ] - [ -0.0080182192963883, 0.0000000000000000, -0.0059756304533519 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 3 pair_distance: 3.82166311 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 19 pair_distance: 3.84598744 displacements: - [ 0.0080182192963883, 0.0000000000000000, 0.0059756304533519 ] - [ -0.0080182192963883, 0.0000000000000000, -0.0059756304533519 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 20 pair_distance: 3.84598744 displacements: - [ 0.0080182192963883, 0.0000000000000000, 0.0059756304533519 ] - [ -0.0080182192963883, 0.0000000000000000, -0.0059756304533519 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 21 pair_distance: 5.42187498 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 81 pair_distance: 5.42333115 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: [ 5365, 5366, 5367, 5368, 5369, 5370 ] - atom: 83 pair_distance: 5.42333115 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: [ 5371, 5372, 5373, 5374, 5375, 5376 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 5352 duplicated_supercell_ids: # 0 means perfect supercell - [ 1649, 105 ] - [ 1801, 106 ] - [ 1953, 107 ] - [ 2099, 108 ] - [ 2245, 109 ] - [ 2395, 110 ] - [ 1650, 385 ] - [ 1802, 386 ] - [ 1954, 387 ] - [ 2100, 388 ] - [ 2246, 389 ] - [ 2396, 390 ] - [ 1651, 665 ] - [ 1803, 666 ] - [ 1955, 667 ] - [ 2101, 668 ] - [ 2247, 669 ] - [ 2397, 670 ] - [ 1652, 945 ] - [ 1804, 946 ] - [ 1956, 947 ] - [ 2102, 948 ] - [ 2248, 949 ] - [ 2398, 950 ] - [ 1653, 1217 ] - [ 1805, 1218 ] - [ 1957, 1219 ] - [ 2103, 1220 ] - [ 2249, 1221 ] - [ 2399, 1222 ] - [ 1654, 1469 ] - [ 1806, 1470 ] - [ 1958, 1471 ] - [ 2104, 1472 ] - [ 2250, 1473 ] - [ 2400, 1474 ] - [ 2851, 707 ] - [ 3131, 708 ] - [ 2852, 987 ] - [ 3132, 988 ] - [ 3413, 1257 ] - [ 3701, 1258 ] - [ 3414, 1509 ] - [ 3702, 1510 ] - [ 3985, 185 ] - [ 4265, 186 ] - [ 4545, 187 ] - [ 4691, 188 ] - [ 4837, 189 ] - [ 5107, 190 ] - [ 3986, 465 ] - [ 4266, 466 ] - [ 4546, 467 ] - [ 4692, 468 ] - [ 4838, 469 ] - [ 5108, 470 ] - [ 3987, 745 ] - [ 4267, 746 ] - [ 4547, 747 ] - [ 4693, 748 ] - [ 4839, 749 ] - [ 5109, 750 ] - [ 3988, 1025 ] - [ 4268, 1026 ] - [ 4548, 1027 ] - [ 4694, 1028 ] - [ 4840, 1029 ] - [ 5110, 1030 ] - [ 3989, 1325 ] - [ 4269, 1326 ] - [ 4549, 1327 ] - [ 4695, 1328 ] - [ 4841, 1329 ] - [ 5111, 1330 ] - [ 3990, 1577 ] - [ 4270, 1578 ] - [ 4550, 1579 ] - [ 4696, 1580 ] - [ 4842, 1581 ] - [ 5112, 1582 ] - [ 2931, 2017 ] - [ 3211, 2018 ] - [ 2932, 2163 ] - [ 3212, 2164 ] - [ 3483, 2307 ] - [ 3771, 2308 ] - [ 3484, 2457 ] - [ 3772, 2458 ] - [ 4587, 2037 ] - [ 4733, 2038 ] - [ 4588, 2183 ] - [ 4734, 2184 ] - [ 4913, 2333 ] - [ 5183, 2334 ] - [ 4914, 2483 ] - [ 5184, 2484 ] - [ 4105, 2633 ] - [ 4385, 2634 ] - [ 4607, 2635 ] - [ 4753, 2636 ] - [ 4951, 2637 ] - [ 5221, 2638 ] - [ 4106, 2785 ] - [ 4386, 2786 ] - [ 4608, 2787 ] - [ 4754, 2788 ] - [ 4952, 2789 ] - [ 5222, 2790 ] - [ 4107, 3009 ] - [ 4387, 3010 ] - [ 4609, 3011 ] - [ 4755, 3012 ] - [ 4953, 3013 ] - [ 5223, 3014 ] - [ 4108, 3289 ] - [ 4388, 3290 ] - [ 4610, 3291 ] - [ 4756, 3292 ] - [ 4954, 3293 ] - [ 5224, 3294 ] - [ 4109, 3577 ] - [ 4389, 3578 ] - [ 4611, 3579 ] - [ 4757, 3580 ] - [ 4955, 3581 ] - [ 5225, 3582 ] - [ 4110, 3865 ] - [ 4390, 3866 ] - [ 4612, 3867 ] - [ 4758, 3868 ] - [ 4956, 3869 ] - [ 5226, 3870 ] - [ 868, 0 ] - [ 588, 0 ] - [ 867, 0 ] - [ 587, 0 ] - [ 3252, 0 ] - [ 2972, 0 ] - [ 3251, 0 ] - [ 2971, 0 ] - [ 3820, 0 ] - [ 3532, 0 ] - [ 3819, 0 ] - [ 3531, 0 ] - [ 5260, 0 ] - [ 4990, 0 ] - [ 5259, 0 ] - [ 4989, 0 ]