# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8595289a-c876-4bf2-8bc7-c22db151c295/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 In6Ge2PtO9 / Fm-3m (225) / materials id 22186](https://mdr.nims.go.jp/datasets/a2e28c39-7e72-4e09-ad1b-5a05bd2a0b2e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.070447290000000, -2.635908447777771, 0.070447290000000 ] - [ 0.070447290000000, 0.070447290000000, -2.635908447777771 ] - # 3 (O) - [ -2.635908447777771, -0.070447290000000, 0.070447290000000 ] - [ -0.070447290000000, -2.635908447777771, -0.070447290000000 ] - [ 0.070447290000000, -0.070447290000000, -2.635908447777771 ] - # 4 (O) - [ -2.635908447777771, -0.070447290000000, -0.070447290000000 ] - [ -0.070447290000000, -2.635908447777771, 0.070447290000000 ] - [ -0.070447290000000, 0.070447290000000, -2.635908447777771 ] - # 5 (O) - [ -2.635908447777771, 0.070447290000000, -0.070447290000000 ] - [ 0.070447290000000, -2.635908447777771, -0.070447290000000 ] - [ -0.070447290000000, -0.070447290000000, -2.635908447777771 ] - # 6 (O) - [ -2.635908447777771, 0.070447290000000, 0.070447290000000 ] - [ 0.070447290000000, -2.635908447777771, 0.070447290000000 ] - [ 0.070447290000000, 0.070447290000000, -2.635908447777771 ] - # 7 (O) - [ -2.635908447777771, 0.070447290000000, -0.070447290000000 ] - [ 0.070447290000000, -2.635908447777771, -0.070447290000000 ] - [ -0.070447290000000, -0.070447290000000, -2.635908447777771 ] - # 8 (O) - [ -2.635908447777771, -0.070447290000000, 0.070447290000000 ] - [ -0.070447290000000, -2.635908447777771, -0.070447290000000 ] - [ 0.070447290000000, -0.070447290000000, -2.635908447777771 ] - # 9 (O) - [ -2.635908447777771, -0.070447290000000, -0.070447290000000 ] - [ -0.070447290000000, -2.635908447777771, 0.070447290000000 ] - [ -0.070447290000000, 0.070447290000000, -2.635908447777771 ] - # 10 (Ge) - [ 3.103296452222227, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.103296452222227, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.103296452222227 ] - # 11 (Ge) - [ 3.103296452222227, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.103296452222227, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.103296452222227 ] - # 12 (In) - [ 4.016303672222212, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 13 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.016303672222212, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 14 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.016303672222212, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 15 (In) - [ 4.016303672222212, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 16 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.016303672222212 ] - # 17 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.016303672222212 ] - # 18 (Pt) - [ -2.043897987777783, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.043897987777783, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.043897987777783 ] dielectric_constant: - [ 7.200999780000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.200999780000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.200999780000001 ] 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 ] displacement_ids: [ 13, 14 ] - atom: 2 pair_distance: 2.60613204 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 15, 16, 17, 18 ] - atom: 4 pair_distance: 2.60613204 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 19, 20, 21, 22 ] - atom: 5 pair_distance: 5.23206170 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: [ 23, 24, 25, 26, 27, 28 ] - atom: 6 pair_distance: 5.23206170 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: [ 29, 30, 31, 32, 33, 34 ] - atom: 10 pair_distance: 7.13893521 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 35, 36 ] - atom: 11 pair_distance: 5.23206170 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 13 pair_distance: 5.23206170 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 19 pair_distance: 7.13893521 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 45, 46 ] - atom: 37 pair_distance: 4.37168715 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 41 pair_distance: 4.37168715 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 49 pair_distance: 5.69363215 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: [ 63, 64, 65, 66 ] - atom: 51 pair_distance: 7.53619417 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 67, 68 ] - atom: 52 pair_distance: 5.69363215 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 54 pair_distance: 7.53619417 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 73, 74 ] - atom: 55 pair_distance: 7.53619417 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: [ 75, 76, 77, 78 ] - atom: 57 pair_distance: 5.69363215 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 79, 80 ] - atom: 60 pair_distance: 5.69363215 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 81, 82 ] - atom: 69 pair_distance: 5.04798950 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 83, 84 ] - atom: 70 pair_distance: 8.74337429 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 85, 86 ] - atom: 71 pair_distance: 5.04798950 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 87, 88 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 89, 90 ] - atom: 2 pair_distance: 2.60613204 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 4 pair_distance: 2.60613204 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 5 pair_distance: 5.23206170 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 6 pair_distance: 5.23206170 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 10 pair_distance: 7.13893521 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 111, 112 ] - atom: 11 pair_distance: 5.23206170 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 13 pair_distance: 5.23206170 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 19 pair_distance: 7.13893521 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 121, 122 ] - atom: 37 pair_distance: 4.37168715 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 41 pair_distance: 4.37168715 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 45 pair_distance: 2.41450339 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 131, 132 ] - atom: 46 pair_distance: 2.41450339 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 48 pair_distance: 2.41450339 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 137, 138 ] - atom: 49 pair_distance: 5.69363215 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: [ 139, 140, 141, 142 ] - atom: 51 pair_distance: 7.53619417 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 143, 144 ] - atom: 52 pair_distance: 5.69363215 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 54 pair_distance: 7.53619417 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 149, 150 ] - atom: 55 pair_distance: 7.53619417 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: [ 151, 152, 153, 154 ] - atom: 57 pair_distance: 5.69363215 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 155, 156 ] - atom: 60 pair_distance: 5.69363215 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 157, 158 ] - atom: 69 pair_distance: 5.04798950 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 159, 160 ] - atom: 70 pair_distance: 8.74337429 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 161, 162 ] - atom: 71 pair_distance: 5.04798950 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 163, 164 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 3 paired_with: - atom: 1 pair_distance: 2.60613204 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 2 pair_distance: 0.00000000 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 5 pair_distance: 5.44412017 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: [ 183, 184, 185, 186, 187, 188 ] - atom: 6 pair_distance: 4.16754026 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: [ 189, 190, 191, 192, 193, 194 ] - atom: 7 pair_distance: 4.25579581 displacements: - 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atom: 52 pair_distance: 7.60918163 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 1653, 1654, 1655, 1656 ] - atom: 54 pair_distance: 7.60918163 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1657, 1658 ] - atom: 55 pair_distance: 5.59571484 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: [ 1659, 1660, 1661, 1662 ] - atom: 57 pair_distance: 5.59571484 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1663, 1664 ] - atom: 60 pair_distance: 5.59571484 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1665, 1666 ] - atom: 69 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1667, 1668 ] - atom: 70 pair_distance: 7.13893521 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1669, 1670 ] - atom: 71 pair_distance: 7.13893521 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1671, 1672 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 1660 duplicated_supercell_ids: # 0 means perfect supercell - [ 167, 17 ] - [ 403, 18 ] - [ 168, 93 ] - [ 404, 94 ] - [ 639, 49 ] - [ 765, 50 ] - [ 640, 125 ] - [ 766, 126 ] - [ 641, 283 ] - [ 767, 284 ] - [ 642, 519 ] - [ 768, 520 ] - [ 893, 311 ] - [ 1133, 312 ] - [ 1373, 313 ] - [ 1449, 314 ] - [ 894, 547 ] - [ 1134, 548 ] - [ 1374, 549 ] - [ 1450, 550 ] - [ 1525, 389 ] - [ 1601, 390 ] - [ 1526, 625 ] - [ 1602, 626 ] - [ 1001, 715 ] - [ 1241, 716 ] - [ 1405, 717 ] - [ 1481, 718 ] - [ 1002, 841 ] - [ 1242, 842 ] - [ 1406, 843 ] - [ 1482, 844 ] - [ 1557, 757 ] - [ 1633, 758 ] - [ 1558, 883 ] - [ 1634, 884 ] - [ 408, 0 ] - [ 172, 0 ] - [ 407, 0 ] - [ 171, 0 ] - [ 1268, 0 ] - [ 1028, 0 ] - [ 1267, 0 ] - [ 1027, 0 ]