# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2d841350-c36f-4360-b840-0112168fb35e/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 ZrSnPd / F-43m (216) / materials id 961687](https://mdr.nims.go.jp/datasets/1a11145d-47ce-45b8-b62a-8e2ffee9f983)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "F-43m"  number: 216  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.148572390000000,     3.148572390000000 ] # a  - [     3.148572390000000,     0.000000000000000,     3.148572390000000 ] # b  - [     3.148572390000000,     3.148572390000000,     0.000000000000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Sn # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000  - symbol: Pd # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [    -0.158802129367589,     0.158802129367589,     0.158802129367589 ] # a*  - [     0.158802129367589,    -0.158802129367589,     0.158802129367589 ] # b*  - [     0.158802129367589,     0.158802129367589,    -0.158802129367589 ] # c*unit_cell:  lattice:  - [     6.297144779999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.297144779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.297144779999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Sn # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Pd # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9supercell:  lattice:  - [    12.594289559999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.594289559999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.594289559999998 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 8    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 9    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 11    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 12    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 13    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 14    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 15    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 16    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 25    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 26    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 27    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 28    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 29    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 30    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 31    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 32    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Sn # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Pd # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 89    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 90    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 91    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 92    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 93    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 94    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 95    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 96    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65nac:  born_effective_charge:  - # 1 (Zr)    - [  2.582160850000002,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.582160850000002,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.582160850000002 ]  - # 2 (Sn)    - [  0.901059889999998,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  0.901059889999998,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.901059889999998 ]  - # 3 (Pd)    - [ -3.483220740000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.483220740000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.483220740000000 ]  dielectric_constant:    - [ 19.923513749999994,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, 19.923513749999994,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, 19.923513749999994 ]  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: [ 7, 8 ]  - atom:    2    pair_distance: 6.29714478    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 9, 10 ]  - atom:    3    pair_distance: 6.29714478    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 11, 12, 13 ]  - atom:    4    pair_distance: 8.90550755    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 14, 15, 16 ]  - atom:    7    pair_distance: 8.90550755    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 17, 18 ]  - atom:    8    pair_distance: 10.90697470    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 19, 20 ]  - atom:    9    pair_distance: 4.45275378    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: [ 21, 22, 23, 24 ]  - atom:   10    pair_distance: 7.71239577    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: [ 25, 26, 27, 28 ]  - atom:   11    pair_distance: 4.45275378    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: [ 29, 30, 31, 32 ]  - atom:   12    pair_distance: 7.71239577    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - 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atom:   53    pair_distance: 6.86215443    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: [ 933, 934, 935, 936 ]  - atom:   54    pair_distance: 8.18023103    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: [ 937, 938, 939, 940 ]  - atom:   65    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 941, 942 ]  - atom:   66    pair_distance: 6.29714478    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 943, 944 ]  - atom:   67    pair_distance: 6.29714478    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 945, 946, 947 ]  - atom:   68    pair_distance: 8.90550755    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 948, 949, 950 ]  - atom:   71    pair_distance: 8.90550755    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 951, 952 ]  - atom:   72    pair_distance: 10.90697470    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 953, 954 ]  - atom:   73    pair_distance: 4.45275378    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: [ 955, 956, 957, 958 ]  - atom:   74    pair_distance: 7.71239577    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: [ 959, 960, 961, 962 ]  - atom:   75    pair_distance: 4.45275378    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: [ 963, 964, 965, 966 ]  - atom:   76    pair_distance: 7.71239577    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: [ 967, 968, 969, 970 ]  - atom:   81    pair_distance: 4.45275378    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - 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[  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: [ 983, 984, 985, 986, 987, 988 ]  - atom:   84    pair_distance: 7.71239577    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: [ 989, 990, 991, 992, 993, 994 ]displacement_pair_info:  number_of_singles: 6  number_of_pairs: 988  duplicated_supercell_ids: # 0 means perfect supercell  - [ 335, 61 ]  - [ 499, 62 ]  - [ 336, 225 ]  - [ 500, 226 ]  - [ 663, 115 ]  - [ 829, 116 ]  - [ 664, 279 ]  - [ 830, 280 ]  - [ 721, 445 ]  - [ 887, 446 ]  - [ 722, 609 ]  - [ 888, 610 ]