# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a22edc7a-c910-42d7-b3a1-b39cea268865/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 NaAgO / I4/mmm (139) / materials id 6983](https://mdr.nims.go.jp/datasets/91dca4ab-f7b3-4a03-83dc-09a4a7bb5bef) ## 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, 3 ]primitive_cell: lattice: - [ -4.678924194999999, 4.678924194999999, 2.314712130000000 ] # a - [ 4.678924194999999, -4.678924194999999, 2.314712130000000 ] # b - [ 4.678924194999999, 4.678924194999999, -2.314712130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.309199542819831, 0.309199542819831 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.690800457180169, 0.000000000000000, 0.690800457180169 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.309199542819831, 0.000000000000000, 0.309199542819831 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.690800457180169, 0.690800457180169 ] mass: 15.999400 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.837179817976071, 0.337179817976071 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.162820182023929, 0.500000000000000, 0.662820182023929 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.837179817976071, 0.500000000000000, 0.337179817976071 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.162820182023929, 0.662820182023929 ] mass: 22.989769 - symbol: Ag # 9 coordinates: [ 0.842239765600828, 0.842239765600828, 0.684479531201656 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.157760234399172, 0.842239765600828, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.842239765600828, 0.157760234399172, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.157760234399172, 0.157760234399172, 0.315520468798344 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.106862171550954, 0.216009582150503 ] # a* - [ 0.106862171550954, 0.000000000000000, 0.216009582150503 ] # b* - [ 0.106862171550954, 0.106862171550954, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.357848389999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.357848389999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.629424260000000 ] # c points: - symbol: O # 1 coordinates: [ 0.309199542819831, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.190800457180169, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.809199542819831, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.690800457180169, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.809199542819831, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.690800457180169, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.309199542819831, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.190800457180169, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.337179817976071, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.162820182023929, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.837179817976071, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.662820182023929, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.837179817976071, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.662820182023929, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.337179817976071, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 16 coordinates: [ 0.162820182023929, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Ag # 17 coordinates: [ 0.342239765600828, 0.342239765600828, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.342239765600828, 0.657760234399172, 0.500000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.157760234399172, 0.842239765600828, 0.000000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.157760234399172, 0.157760234399172, 0.000000000000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.842239765600828, 0.842239765600828, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.842239765600828, 0.157760234399172, 0.000000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 23 coordinates: [ 0.657760234399172, 0.342239765600828, 0.500000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.657760234399172, 0.657760234399172, 0.500000000000000 ] mass: 107.868200 reduced_to: 20supercell: lattice: - [ 9.357848389999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.357848389999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.888272780000001 ] # c points: - symbol: O # 1 coordinates: [ 0.309199542819831, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.309199542819831, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.309199542819831, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.190800457180169, 0.166666666666667 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.190800457180169, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.190800457180169, 0.833333333333333 ] mass: 15.999400 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.809199542819831, 0.166666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.809199542819831, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.809199542819831, 0.833333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.690800457180169, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.690800457180169, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.690800457180169, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.809199542819831, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.809199542819831, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.809199542819831, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.690800457180169, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.690800457180169, 0.333333333333333 ] mass: 15.999400 reduced_to: 4 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.690800457180169, 0.666666666666667 ] mass: 15.999400 reduced_to: 4 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.309199542819831, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.309199542819831, 0.333333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.309199542819831, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 22 coordinates: [ 0.190800457180169, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.190800457180169, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 24 coordinates: [ 0.190800457180169, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 10 - symbol: Na # 25 coordinates: [ 0.337179817976071, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.337179817976071, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.337179817976071, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.162820182023929, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.162820182023929, 0.333333333333333 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.162820182023929, 0.666666666666667 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.837179817976071, 0.000000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.837179817976071, 0.333333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.500000000000000, 0.837179817976071, 0.666666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.662820182023929, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.662820182023929, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 36 coordinates: [ 0.662820182023929, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 37 coordinates: [ 0.837179817976071, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 38 coordinates: [ 0.837179817976071, 0.500000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 39 coordinates: [ 0.837179817976071, 0.500000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.662820182023929, 0.166666666666667 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.662820182023929, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.662820182023929, 0.833333333333333 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.337179817976071, 0.166666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 44 coordinates: [ 0.000000000000000, 0.337179817976071, 0.500000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 45 coordinates: [ 0.000000000000000, 0.337179817976071, 0.833333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 46 coordinates: [ 0.162820182023929, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 47 coordinates: [ 0.162820182023929, 0.500000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 48 coordinates: [ 0.162820182023929, 0.500000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 34 - symbol: Ag # 49 coordinates: [ 0.342239765600828, 0.342239765600828, 0.166666666666667 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.342239765600828, 0.342239765600828, 0.500000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.342239765600828, 0.342239765600828, 0.833333333333333 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.342239765600828, 0.657760234399172, 0.166666666666667 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 53 coordinates: [ 0.342239765600828, 0.657760234399172, 0.500000000000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 54 coordinates: [ 0.342239765600828, 0.657760234399172, 0.833333333333333 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 55 coordinates: [ 0.157760234399172, 0.842239765600828, 0.000000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 56 coordinates: [ 0.157760234399172, 0.842239765600828, 0.333333333333333 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 57 coordinates: [ 0.157760234399172, 0.842239765600828, 0.666666666666667 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 58 coordinates: [ 0.157760234399172, 0.157760234399172, 0.000000000000000 ] mass: 107.868200 reduced_to: 58 - symbol: Ag # 59 coordinates: [ 0.157760234399172, 0.157760234399172, 0.333333333333333 ] mass: 107.868200 reduced_to: 58 - symbol: Ag # 60 coordinates: [ 0.157760234399172, 0.157760234399172, 0.666666666666667 ] mass: 107.868200 reduced_to: 58 - symbol: Ag # 61 coordinates: [ 0.842239765600828, 0.842239765600828, 0.000000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 62 coordinates: [ 0.842239765600828, 0.842239765600828, 0.333333333333333 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 63 coordinates: [ 0.842239765600828, 0.842239765600828, 0.666666666666667 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 64 coordinates: [ 0.842239765600828, 0.157760234399172, 0.000000000000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 65 coordinates: [ 0.842239765600828, 0.157760234399172, 0.333333333333333 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 66 coordinates: [ 0.842239765600828, 0.157760234399172, 0.666666666666667 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 67 coordinates: [ 0.657760234399172, 0.342239765600828, 0.166666666666667 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 68 coordinates: [ 0.657760234399172, 0.342239765600828, 0.500000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 69 coordinates: [ 0.657760234399172, 0.342239765600828, 0.833333333333333 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 70 coordinates: [ 0.657760234399172, 0.657760234399172, 0.166666666666667 ] mass: 107.868200 reduced_to: 58 - symbol: Ag # 71 coordinates: [ 0.657760234399172, 0.657760234399172, 0.500000000000000 ] mass: 107.868200 reduced_to: 58 - symbol: Ag # 72 coordinates: [ 0.657760234399172, 0.657760234399172, 0.833333333333333 ] mass: 107.868200 reduced_to: 58nac: born_effective_charge: - # 1 (O) - [ -1.556943390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.391220099999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.889563930000000 ] - # 2 (O) - [ -2.391220099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.556943390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.889563930000000 ] - # 3 (O) - [ -2.391220099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.556943390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.889563930000000 ] - # 4 (O) - [ -1.556943390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.391220099999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.889563930000000 ] - # 5 (Na) - [ 0.893752700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.283835650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118590220000001 ] - # 6 (Na) - [ 1.283835650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.893752700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118590220000001 ] - # 7 (Na) - [ 1.283835650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.893752700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118590220000001 ] - # 8 (Na) - [ 0.893752700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.283835650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118590220000001 ] - # 9 (Ag) - [ 0.885287569999999, -0.875602640000000, 0.000000000000000 ] - [ -0.875602640000000, 0.885287569999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.229026290000000 ] - # 10 (Ag) - [ 0.885287569999999, 0.875602640000000, 0.000000000000000 ] - [ 0.875602640000000, 0.885287569999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.229026290000000 ] - # 11 (Ag) - [ 0.885287569999999, 0.875602640000000, 0.000000000000000 ] - [ 0.875602640000000, 0.885287569999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.229026290000000 ] - # 12 (Ag) - [ 0.885287569999999, -0.875602640000000, 0.000000000000000 ] - [ -0.875602640000000, 0.885287569999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.229026290000000 ] dielectric_constant: - [ 5.066982139999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.066982139999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.966853430000000 ] 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: - [ 0.0048779647498571, 0.0048779647498571, 0.0072395386454044 ] - [ -0.0048779647498571, -0.0048779647498571, -0.0072395386454044 ] displacement_ids: [ 17, 18 ] - atom: 2 pair_distance: 4.62942426 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: 4 pair_distance: 3.42546090 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: 5 pair_distance: 7.38897289 displacements: - [ 0.0055878612452153, 0.0000000000000000, 0.0082931180326956 ] - [ -0.0055878612452153, 0.0000000000000000, -0.0082931180326956 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 10 pair_distance: 3.57096350 displacements: - [ 0.0048779647498571, 0.0048779647498571, 0.0072395386454044 ] - [ -0.0048779647498571, -0.0048779647498571, -0.0072395386454044 ] displacement_ids: [ 33, 34 ] - atom: 11 pair_distance: 5.84665283 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: [ 35, 36, 37, 38 ] - atom: 13 pair_distance: 7.01017514 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: [ 39, 40, 41, 42 ] - atom: 14 pair_distance: 9.59195983 displacements: - [ 0.0048779647498571, 0.0048779647498571, 0.0072395386454044 ] - [ -0.0048779647498571, -0.0048779647498571, -0.0072395386454044 ] displacement_ids: [ 43, 44 ] - 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